13486 lines (12085 with data), 465.9 kB
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.8980 12.3580 -20.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1630 11.2290 -20.5660 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9120 11.0260 -21.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1930 9.9110 -20.5300 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3860 8.9760 -20.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4680 9.9810 -19.8610 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8270 9.4740 -20.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1950 9.2700 -21.3280 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4520 13.5670 -21.3190 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9180 12.4010 -19.8820 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9050 14.7820 -20.6380 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0550 13.5150 -22.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4710 16.9430 -19.5140 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0050 15.6920 -20.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8220 15.5040 -20.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5830 13.5050 -22.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1850 13.4540 -24.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7330 14.6820 -24.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2050 14.6910 -24.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6030 14.7420 -23.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5420 16.6870 -18.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5260 18.0350 -19.7820 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4580 18.2800 -21.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2630 9.7320 -21.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5580 8.7360 -19.4130 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8780 8.2440 -19.8110 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7220 6.9020 -20.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1170 6.3020 -20.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6720 5.8790 -19.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5700 7.0110 -18.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7430 8.0950 -18.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6910 9.1020 -17.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4620 9.0270 -16.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2950 7.9410 -16.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3470 6.9380 -17.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4890 8.2670 -20.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 8.5170 -19.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0160 7.4950 -19.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0520 6.2230 -19.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8030 5.9700 -20.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5170 6.9900 -21.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 10.2444 -19.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4820 10.1324 -18.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3544 13.5741 -21.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8663 14.9342 -20.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8414 18.8815 -19.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2044 8.5272 -18.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 21 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 12 1 0 0 0 0
22 13 1 0 0 0 0
22 46 1 0 0 0 0
23 22 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 30 1 0 0 0 0
35 34 2 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-54.44
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.3520 13.6690 -21.4320 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0670 13.5340 -22.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5290 13.9550 -22.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2440 13.8200 -23.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5600 14.7190 -25.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0980 14.2980 -25.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3830 14.4320 -23.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8030 14.8900 -20.7600 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6730 12.4740 -20.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3780 17.1110 -19.7570 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9140 15.8540 -20.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7410 15.7110 -20.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6360 12.5000 -19.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8920 11.3780 -20.6210 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3100 16.9140 -18.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5100 18.2310 -20.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7000 11.1990 -21.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 10.1480 -20.7040 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9890 9.1750 -20.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0790 10.1480 -19.8460 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4420 9.5670 -20.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 9.5200 -21.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5740 18.4200 -21.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9800 9.7590 -21.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0640 8.8330 -19.1760 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3880 8.2680 -19.4420 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5690 8.2370 -21.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2260 6.9120 -20.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6310 5.9420 -19.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7110 5.6570 -18.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2880 6.9310 -17.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1410 8.1420 -18.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6950 9.2870 -17.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3900 9.2220 -16.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5360 8.0090 -15.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9860 6.8690 -16.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 7.9320 -20.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 6.6270 -19.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8760 5.6260 -20.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4430 5.9280 -21.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7860 7.2320 -22.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2657 13.7212 -21.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2647 10.5391 -19.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0093 10.3426 -18.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7547 15.0064 -20.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8238 19.0816 -19.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6278 8.6768 -18.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 6 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
7 2 1 0 0 0 0
8 1 1 0 0 0 0
8 45 1 0 0 0 0
9 1 1 0 0 0 0
10 15 1 1 0 0 0
11 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 2 0 0 0 0
14 9 1 0 0 0 0
16 10 1 0 0 0 0
16 46 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
18 43 1 1 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 14 1 0 0 0 0
20 44 1 1 0 0 0
21 20 1 0 0 0 0
22 18 1 0 0 0 0
23 16 1 0 0 0 0
24 21 2 0 0 0 0
25 21 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 22 1 0 0 0 0
28 26 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
32 26 1 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
35 34 1 0 0 0 0
36 31 1 0 0 0 0
36 35 2 0 0 0 0
37 27 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 27 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-53.94
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.8550 12.6690 -20.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1220 11.5430 -20.3090 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8570 11.2770 -21.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3990 9.8590 -20.6090 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7190 9.1860 -20.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4580 10.3720 -19.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9460 10.1330 -19.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8430 9.1700 -21.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3900 13.7930 -21.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8890 12.7780 -19.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8550 15.0710 -20.7580 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9600 13.5990 -22.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4440 17.3330 -19.8470 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9640 16.0190 -20.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7770 15.8140 -20.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4110 14.0840 -22.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1300 14.4030 -23.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5490 17.2320 -18.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4910 18.3930 -20.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9810 13.8900 -24.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1510 14.6950 -25.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6990 14.2100 -25.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3890 18.4920 -21.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6770 10.8900 -20.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4610 9.0780 -18.8240 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9090 8.8480 -18.8310 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2770 8.0210 -20.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6980 6.6160 -19.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5020 5.9350 -18.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5740 6.7920 -17.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3010 8.1430 -17.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3840 8.8900 -16.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7370 8.2890 -15.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0090 6.9350 -15.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9270 6.1900 -16.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8780 8.2500 -21.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8800 7.5580 -20.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8960 6.6230 -20.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 6.3780 -20.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 7.0670 -22.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8820 8.0070 -22.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 9.8558 -19.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1610 10.5093 -18.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2910 13.7928 -21.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8192 15.2379 -20.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8156 19.2826 -19.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8662 8.4627 -18.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 18 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
19 13 1 0 0 0 0
19 46 1 0 0 0 0
20 16 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
22 17 1 0 0 0 0
23 19 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 30 1 0 0 0 0
35 34 2 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-53.87
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.7980 12.8080 -20.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0630 11.6780 -20.7380 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8550 11.4090 -21.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1020 10.3730 -20.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2840 9.4570 -20.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3250 10.4930 -19.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7140 9.9740 -20.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3980 13.9480 -21.6610 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7810 12.9060 -20.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8160 15.2160 -21.0580 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0760 13.7840 -23.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4110 17.1790 -19.6080 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9820 15.8740 -20.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8850 15.4180 -19.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5950 13.7860 -22.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8670 14.7810 -25.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3480 14.7790 -25.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6700 14.9430 -23.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3990 17.0460 -18.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4830 18.2430 -20.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2730 13.6230 -24.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4940 18.3710 -21.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2340 10.1570 -21.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3820 9.3070 -19.2240 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7330 8.8030 -19.4830 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6390 7.4120 -20.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0500 6.8140 -20.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5000 6.4960 -18.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3150 7.6940 -17.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5000 8.7510 -18.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3680 9.8240 -17.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0490 9.8390 -16.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8700 8.7790 -15.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0010 7.7120 -16.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2599 10.7201 -18.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3058 13.9462 -21.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7054 15.5874 -21.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7732 19.1257 -19.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9615 9.1586 -18.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 35 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 36 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 37 1 0 0 0 0
11 8 1 0 0 0 0
12 19 1 1 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
18 11 1 0 0 0 0
20 12 1 0 0 0 0
20 38 1 0 0 0 0
21 16 1 0 0 0 0
21 15 1 0 0 0 0
22 20 1 0 0 0 0
23 7 2 0 0 0 0
24 7 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 29 1 0 0 0 0
34 33 2 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-53.79
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.8720 12.5560 -20.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1140 11.4430 -20.3740 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7440 11.3670 -20.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2910 9.8960 -20.7920 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6350 9.1230 -20.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5230 10.1000 -19.9260 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9780 9.8640 -20.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5340 9.5130 -21.9420 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6870 13.6480 -21.3370 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7030 12.6780 -19.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0180 14.9420 -20.7340 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6100 13.3920 -22.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4010 16.9940 -19.4990 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0610 15.6640 -20.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9240 15.2430 -20.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8080 14.6930 -23.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9800 12.3400 -23.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0910 16.9530 -18.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6010 18.0500 -20.1340 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8980 18.0900 -21.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7310 14.4370 -24.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1010 13.3840 -25.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9020 12.0830 -24.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5010 10.4370 -21.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7010 9.0170 -19.4760 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1150 8.7880 -19.7770 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2370 7.6610 -20.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7180 7.2890 -20.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1630 6.6010 -19.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7860 7.4290 -18.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8420 8.4310 -18.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5350 9.1520 -17.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1700 8.8770 -16.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1190 7.8740 -16.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4240 7.1540 -17.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 8.5620 -21.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7410 7.5900 -20.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7690 6.6250 -20.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 6.6270 -21.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 7.5930 -22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 8.5640 -22.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 9.7027 -19.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4026 9.9704 -18.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6411 13.6578 -21.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9401 15.2839 -20.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8314 18.9505 -19.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2777 8.5523 -18.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 18 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
19 13 1 0 0 0 0
19 46 1 0 0 0 0
20 19 1 0 0 0 0
21 16 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
23 17 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 30 1 0 0 0 0
35 34 2 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-53.62
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.7570 12.7960 -20.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0080 11.6760 -20.7040 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8250 11.4370 -21.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7180 9.8950 -21.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1530 9.4530 -20.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2400 10.4860 -19.8710 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6060 9.9180 -20.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4030 13.9440 -21.6090 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7170 12.8810 -19.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8150 15.2050 -20.9870 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1250 13.7740 -22.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3850 17.1700 -19.5470 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9620 15.8720 -20.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8520 15.4280 -19.9790 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6370 13.7570 -22.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9980 14.7530 -24.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4860 14.7700 -25.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7650 14.9390 -23.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3200 17.0340 -18.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 18.2460 -19.9820 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3570 13.5880 -24.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5490 18.3770 -21.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1060 10.0620 -21.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2730 9.2500 -19.1950 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6020 8.6990 -19.4730 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4510 7.2990 -20.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8410 6.6560 -20.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3150 6.3530 -18.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1860 7.5740 -17.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3970 8.6500 -18.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3180 9.7430 -17.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0270 9.7610 -16.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8220 8.6830 -15.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9000 7.5960 -16.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1921 10.7418 -18.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3162 13.9571 -21.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7159 15.5650 -21.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7709 19.1242 -19.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8674 9.1323 -18.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 35 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 36 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 37 1 0 0 0 0
11 8 1 0 0 0 0
12 19 1 1 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
18 11 1 0 0 0 0
20 12 1 0 0 0 0
20 38 1 0 0 0 0
21 15 1 0 0 0 0
21 16 1 0 0 0 0
22 20 1 0 0 0 0
23 7 2 0 0 0 0
24 7 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 29 1 0 0 0 0
34 33 2 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-53.45
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312281
OpenBabel01091714493D
45 48 0 0 0 0 0 0 0 0999 V2000
8.9580 12.5550 -20.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2550 11.4060 -20.6890 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0380 11.1350 -21.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3210 10.0350 -20.6630 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5290 9.1480 -20.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5690 10.1990 -19.9200 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9540 9.7140 -20.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3690 9.3330 -21.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5090 13.7170 -21.5340 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9520 12.6560 -19.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9050 14.9730 -20.8930 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1620 13.6210 -22.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4780 16.8700 -19.3640 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0710 15.5780 -20.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9930 15.0820 -19.7730 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6830 13.6590 -22.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7490 12.3090 -23.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7050 14.8000 -23.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5020 16.6820 -17.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5130 17.9230 -19.7120 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4900 18.1030 -21.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4210 9.9350 -21.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6730 9.0340 -19.3460 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0200 8.5620 -19.6760 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9250 7.1880 -20.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3420 6.6190 -20.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8600 6.2710 -19.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6920 7.4410 -18.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8450 8.4910 -18.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7320 9.5360 -17.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4640 9.5330 -16.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3180 8.4810 -16.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4310 7.4390 -16.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6710 8.3360 -20.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8690 8.6140 -19.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 7.5990 -19.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2470 6.3050 -19.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 6.0250 -20.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7520 7.0390 -21.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 10.3901 -19.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5413 10.3968 -18.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4147 13.6906 -21.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7801 15.3753 -21.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7885 18.7978 -19.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2930 8.8541 -18.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 40 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 41 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 42 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 43 1 0 0 0 0
12 9 1 0 0 0 0
13 19 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
20 13 1 0 0 0 0
20 44 1 0 0 0 0
21 20 1 0 0 0 0
22 7 2 0 0 0 0
23 7 1 0 0 0 0
23 45 1 0 0 0 0
24 23 1 1 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 28 1 0 0 0 0
33 32 2 0 0 0 0
34 8 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
M END
> <act>
5
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL365298
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
> <name>
312281
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C(C)(C)C)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-53.28
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312080
OpenBabel01091714493D
38 40 0 0 0 0 0 0 0 0999 V2000
8.8300 12.8180 -20.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0970 11.6870 -20.7710 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8940 11.4250 -21.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 10.3800 -20.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3160 9.4610 -20.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3530 10.4950 -19.9620 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7460 9.9800 -20.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4360 13.9650 -21.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8070 12.9120 -20.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8480 15.2290 -21.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1240 13.8150 -23.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4300 17.1790 -19.5890 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0060 15.8790 -20.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9090 15.4190 -19.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6410 13.8170 -22.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6930 12.4960 -23.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7230 14.9800 -23.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4070 17.0320 -18.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5040 18.2460 -19.9930 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5260 18.3860 -21.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2710 10.1720 -21.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4050 9.3050 -19.2620 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7580 8.8040 -19.5150 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6710 7.4190 -20.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0830 6.8230 -20.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5230 6.4920 -18.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3300 7.6830 -17.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5170 8.7420 -18.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3770 9.8060 -17.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0500 9.8120 -16.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8700 8.7500 -15.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0080 7.6910 -16.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2785 10.7118 -18.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3449 13.9618 -21.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4486 17.4339 -19.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7389 15.6028 -21.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7903 19.1255 -19.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9773 9.1482 -18.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 33 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 34 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 36 1 0 0 0 0
11 8 1 0 0 0 0
12 35 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
19 37 1 0 0 0 0
20 19 1 0 0 0 0
21 7 2 0 0 0 0
22 7 1 0 0 0 0
22 38 1 0 0 0 0
23 22 1 1 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
28 23 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
31 30 1 0 0 0 0
32 27 1 0 0 0 0
32 31 2 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188062
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC2CCCc3c2cccc3)C(C)(C)C)NC
> <name>
312080
> <rdkit_smiles>
[H][C@](C)(NC)C(=O)N[C@@]([H])(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-53.1
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312287
OpenBabel01091714493D
41 44 0 0 0 0 0 0 0 0999 V2000
8.6590 12.6070 -20.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8600 11.5220 -20.3690 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7480 11.2830 -21.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8310 10.3320 -20.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9030 9.3690 -19.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9440 10.3640 -19.4780 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3210 9.7570 -19.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4470 13.7230 -21.3310 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5480 12.6840 -19.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8610 14.9940 -20.7300 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2810 13.4580 -22.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3960 17.0430 -19.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9700 15.7360 -20.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8260 15.3530 -19.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7620 13.3840 -22.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8480 12.1310 -23.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0650 14.5920 -23.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1830 16.9840 -17.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5940 18.1360 -19.9900 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7990 18.1930 -21.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1740 10.2610 -20.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6060 8.6540 -18.8210 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9450 8.0640 -18.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8790 6.5890 -18.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2270 5.5420 -19.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3400 4.2600 -18.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1090 4.0280 -17.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7640 5.0710 -16.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6540 6.3660 -17.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2410 7.6490 -16.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8320 8.6750 -17.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2490 9.9690 -17.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0790 10.2560 -16.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4920 9.2440 -15.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0780 7.9450 -15.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7576 10.6451 -18.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3821 13.7745 -21.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4605 17.2207 -19.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7897 15.3057 -20.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8814 19.0206 -19.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9138 8.2447 -18.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 36 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 37 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 39 1 0 0 0 0
11 8 1 0 0 0 0
12 38 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
19 40 1 0 0 0 0
20 19 1 0 0 0 0
21 7 2 0 0 0 0
22 7 1 0 0 0 0
22 41 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 24 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 23 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 30 1 0 0 0 0
35 34 2 0 0 0 0
M END
> <act>
40
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL360180
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC2c3ccccc3-c4c2cccc4)C(C)(C)C)NC
> <name>
312287
> <rdkit_smiles>
[H][C@](C)(NC)C(=O)N[C@@]([H])(C(=O)N1CCC[C@]1([H])C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C
> <score>
-52.21
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.6900 12.7160 -20.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9050 11.6200 -20.3020 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 11.5590 -20.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0300 10.1270 -20.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3390 9.3420 -20.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3080 10.2690 -19.8760 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7340 9.9890 -20.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4480 13.8020 -21.3320 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5910 12.8260 -19.5130 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8540 15.0940 -20.7720 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2650 13.5140 -22.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3830 17.1710 -19.5150 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9650 15.8430 -20.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8280 15.4480 -19.9420 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7530 13.4690 -22.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5700 13.1800 -23.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3240 14.2840 -24.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8370 14.3270 -24.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0200 14.6160 -23.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1950 17.1510 -17.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5580 18.2380 -20.0970 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7390 18.2580 -21.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2140 10.5500 -21.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4750 9.1150 -19.5660 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8600 8.8430 -19.9560 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8810 7.7190 -20.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3380 7.3020 -21.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8410 6.5920 -19.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5640 7.4230 -18.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6530 8.4550 -18.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4410 9.1790 -17.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1380 8.8750 -16.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0560 7.8420 -16.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2680 7.1210 -17.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 10.1337 -18.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3784 13.8325 -21.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7770 15.4145 -20.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8407 19.1371 -19.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0849 8.6599 -18.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 35 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 36 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 37 1 0 0 0 0
11 8 1 0 0 0 0
12 20 1 1 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
19 11 1 0 0 0 0
21 12 1 0 0 0 0
21 38 1 0 0 0 0
22 21 1 0 0 0 0
23 7 2 0 0 0 0
24 7 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
34 29 1 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-52.15
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.6200 12.4960 -20.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0350 11.3060 -20.4750 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8850 11.0660 -21.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2470 9.7820 -20.7940 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5210 8.9610 -20.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4340 10.0180 -19.9030 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8740 9.7260 -20.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 9.1470 -21.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6120 13.5670 -21.2970 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1510 12.7070 -19.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6160 14.8860 -20.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8570 13.4210 -22.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6060 17.1040 -20.2320 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6030 15.7460 -20.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6890 15.4280 -21.6180 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1230 14.7400 -22.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3670 14.5950 -23.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1390 13.4820 -24.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8730 12.1640 -24.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6290 12.3100 -23.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6160 16.9360 -18.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8030 17.8460 -20.6500 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7940 18.0070 -22.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3630 10.1760 -21.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6180 8.9670 -19.4110 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0180 8.6830 -19.7370 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0870 7.4400 -20.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5590 7.0350 -20.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0490 6.4990 -19.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7270 7.4690 -18.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7910 8.4700 -18.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5370 9.3280 -17.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2160 9.1870 -16.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1590 8.1850 -16.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4110 7.3310 -17.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3460 8.4410 -21.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 7.8300 -20.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3440 7.1130 -19.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 7.0030 -20.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 7.6110 -21.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 8.3340 -22.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5944 9.9283 -19.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3408 10.0229 -18.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7096 13.4629 -21.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3579 15.1443 -20.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6375 17.3308 -20.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2211 8.6028 -18.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 21 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 12 1 0 0 0 0
22 13 1 0 0 0 0
22 46 1 0 0 0 0
23 22 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 30 1 0 0 0 0
35 34 2 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-51.95
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312281
OpenBabel01091714493D
45 48 0 0 0 0 0 0 0 0999 V2000
8.7350 12.5160 -20.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9590 11.4130 -20.2940 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5550 11.3510 -20.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0900 9.8880 -20.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4240 9.0960 -20.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3790 10.0700 -19.8570 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8070 9.8090 -20.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2490 9.5010 -21.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4950 13.5970 -21.3270 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6260 12.6370 -19.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8850 14.8930 -20.7660 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3280 13.3100 -22.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3830 16.9720 -19.5210 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9820 15.6370 -20.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8470 15.2350 -19.9600 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8120 13.2800 -22.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9210 11.9570 -23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0850 14.4090 -23.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1790 16.9540 -18.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5570 18.0300 -20.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7530 18.0470 -21.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2700 10.3610 -21.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5680 8.9620 -19.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9550 8.7070 -19.9380 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9890 7.5650 -20.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4520 7.1690 -21.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9760 6.4920 -19.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6940 7.3410 -18.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7630 8.3560 -18.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5470 9.0970 -17.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2590 8.8280 -16.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1960 7.8130 -16.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4110 7.0730 -17.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 8.5670 -21.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 7.6070 -20.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 6.6580 -20.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 6.6660 -20.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 7.6220 -21.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 8.5750 -22.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4979 9.7158 -19.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3319 9.9557 -18.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4283 13.6194 -21.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8067 15.2204 -20.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8286 18.9326 -19.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1919 8.5149 -18.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 40 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 41 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 42 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 43 1 0 0 0 0
12 9 1 0 0 0 0
13 19 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
20 13 1 0 0 0 0
20 44 1 0 0 0 0
21 20 1 0 0 0 0
22 7 2 0 0 0 0
23 7 1 0 0 0 0
23 45 1 0 0 0 0
24 23 1 1 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
33 28 1 0 0 0 0
34 8 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
M END
> <act>
5
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL365298
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
> <name>
312281
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C(C)(C)C)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-51.64
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
9.0890 12.8420 -20.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4240 11.6710 -20.7510 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2050 11.3340 -21.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5370 10.2400 -20.6450 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7780 9.4050 -20.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7890 10.5020 -19.9450 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1840 10.0500 -20.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5970 9.4800 -21.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5890 13.9570 -21.6790 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0900 12.9980 -20.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9530 15.2470 -21.0880 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2240 13.8350 -23.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4880 17.1820 -19.6180 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1130 15.8550 -20.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0560 15.3330 -19.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7460 13.9270 -22.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3810 13.8050 -24.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8730 14.9380 -25.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3500 14.8450 -25.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7160 14.9670 -23.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5410 17.0480 -18.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4840 18.1900 -19.9860 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4330 18.3180 -21.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8330 10.6610 -21.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7120 8.9670 -19.6860 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0680 8.5280 -20.0230 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0060 7.5950 -21.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3200 6.3010 -20.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2830 5.5690 -19.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7730 6.4700 -18.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6750 7.8420 -18.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1440 8.6290 -17.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7060 8.0460 -16.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8020 6.6700 -16.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3360 5.8850 -17.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9400 8.4830 -20.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 8.7730 -19.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4800 7.7570 -19.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6030 6.4520 -19.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 6.1590 -20.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 7.1730 -21.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9547 10.6063 -19.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7715 10.7371 -18.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4948 13.8900 -21.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8111 15.6701 -21.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7373 19.0883 -19.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1860 8.4712 -19.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 21 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 12 1 0 0 0 0
22 13 1 0 0 0 0
22 46 1 0 0 0 0
23 22 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
35 30 1 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-51.53
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312080
OpenBabel01091714493D
38 40 0 0 0 0 0 0 0 0999 V2000
8.6950 12.7280 -20.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9130 11.6310 -20.2880 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5060 11.5650 -20.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0410 10.1330 -20.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3510 9.3520 -20.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3210 10.2800 -19.8650 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7460 10.0040 -20.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4450 13.8150 -21.3200 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6000 12.8410 -19.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8510 15.1070 -20.7600 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2570 13.5290 -22.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3790 17.1830 -19.5000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9630 15.8530 -20.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8270 15.4560 -19.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7470 13.4890 -22.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8330 12.1800 -23.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0030 14.6320 -23.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1990 17.1600 -17.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5490 18.2490 -20.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7230 18.2700 -21.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2210 10.5670 -21.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4920 9.1320 -19.5670 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8770 8.8640 -19.9620 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8960 7.7410 -20.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3530 7.3280 -21.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8640 6.6180 -19.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5910 7.4480 -18.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6760 8.4770 -18.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4670 9.2000 -17.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1710 8.8980 -16.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0930 7.8680 -16.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3010 7.1470 -17.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2810 10.1433 -18.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3744 13.8441 -21.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4355 17.3722 -19.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7728 15.4297 -20.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8319 19.1484 -19.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1062 8.6742 -18.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 33 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 34 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 36 1 0 0 0 0
11 8 1 0 0 0 0
12 35 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
19 37 1 0 0 0 0
20 19 1 0 0 0 0
21 7 2 0 0 0 0
22 7 1 0 0 0 0
22 38 1 0 0 0 0
23 22 1 1 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
28 23 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
32 27 1 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188062
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC2CCCc3c2cccc3)C(C)(C)C)NC
> <name>
312080
> <rdkit_smiles>
[H][C@](C)(NC)C(=O)N[C@@]([H])(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-51.02
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.4010 13.0500 -20.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0580 11.7470 -20.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2330 11.0880 -21.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6310 9.8760 -20.7570 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8790 9.4010 -19.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4460 10.7320 -19.4900 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9480 10.6540 -19.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1700 8.8810 -21.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9220 13.9780 -21.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0930 13.4770 -19.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4250 15.3300 -21.2770 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4410 13.4890 -22.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0790 17.7400 -20.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5610 16.3490 -21.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3670 16.1470 -21.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8970 13.9240 -23.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4160 13.4350 -24.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5650 14.0350 -25.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1080 13.5980 -25.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5890 14.0890 -24.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5930 18.6820 -21.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5800 18.2110 -19.5380 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0460 17.3070 -18.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6200 11.6460 -19.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5430 9.4810 -19.1000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0030 9.4050 -19.0050 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5820 9.1420 -20.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1820 7.7200 -20.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9750 6.7500 -19.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8270 7.0810 -18.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3780 8.3120 -18.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2620 8.5700 -16.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5910 7.5990 -15.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0380 6.3640 -16.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1560 6.1070 -17.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 8.5610 -21.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1550 8.6590 -20.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 8.3350 -20.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1620 7.9130 -21.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 7.8150 -22.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 8.1440 -22.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7524 10.0955 -20.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0587 10.9762 -18.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8221 13.9914 -21.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3948 15.4943 -21.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5602 18.2241 -19.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9971 8.6755 -18.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 21 1 6 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 12 1 0 0 0 0
22 13 1 0 0 0 0
22 46 1 0 0 0 0
23 22 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 6 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 30 1 0 0 0 0
35 34 2 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-50.99
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.2380 13.6670 -21.4660 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7320 13.5350 -22.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1970 13.9680 -22.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6910 13.8350 -24.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8460 14.7260 -25.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3810 14.2930 -25.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8870 14.4250 -23.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7800 14.8950 -20.8750 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7010 12.4780 -20.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5000 17.1150 -19.8200 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9440 15.8520 -20.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7430 15.6990 -20.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7670 12.5130 -20.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9300 11.3750 -20.5890 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6740 16.9210 -18.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5730 18.2270 -20.0680 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6210 11.1850 -21.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9270 10.1300 -20.3500 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1070 9.1670 -20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2470 10.1490 -19.8520 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5540 9.5780 -20.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 9.4920 -21.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4050 18.4120 -21.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9150 9.7720 -21.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3230 8.8510 -19.5020 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5940 8.2950 -19.9730 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5730 8.2070 -20.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3420 6.9310 -20.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6970 6.2730 -20.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3380 5.8900 -19.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3460 7.0650 -18.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5430 8.1690 -18.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5940 9.2160 -17.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4460 9.1630 -16.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2560 8.0580 -16.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2040 7.0150 -17.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 7.9010 -19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9230 6.5940 -19.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0030 5.5930 -19.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3670 5.8960 -21.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6470 7.2020 -21.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1388 13.7090 -21.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4622 10.5189 -19.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3474 10.3456 -18.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7540 15.0198 -20.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9497 19.0814 -19.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0303 8.6939 -18.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 1 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
7 2 1 0 0 0 0
8 1 1 0 0 0 0
8 45 1 0 0 0 0
9 1 1 0 0 0 0
10 15 1 1 0 0 0
11 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 2 0 0 0 0
14 9 1 0 0 0 0
16 10 1 0 0 0 0
16 46 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
18 43 1 1 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 14 1 0 0 0 0
20 44 1 1 0 0 0
21 20 1 0 0 0 0
22 18 1 0 0 0 0
23 16 1 0 0 0 0
24 21 2 0 0 0 0
25 21 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 22 1 0 0 0 0
28 26 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
32 26 1 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
36 31 1 0 0 0 0
37 27 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 27 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-50.62
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518516
OpenBabel01091714493D
42 44 0 0 0 0 0 0 0 0999 V2000
9.0580 12.8340 -20.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3700 11.6740 -20.8030 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2160 11.3580 -21.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5130 10.1890 -20.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2660 9.9110 -19.6970 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6500 10.4990 -19.9820 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4110 9.4540 -20.7680 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4670 8.2710 -20.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5500 8.3890 -19.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6090 9.0420 -20.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6410 13.9580 -21.7140 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0110 12.9720 -20.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9860 15.2410 -21.0960 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3700 13.8250 -23.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4510 17.1830 -19.6600 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0980 15.8630 -20.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0140 15.3610 -20.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8810 13.8900 -22.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0110 12.4850 -23.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9480 14.9670 -23.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3950 17.0480 -18.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4950 18.2090 -20.0960 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5500 18.3390 -21.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6940 8.6040 -20.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6780 8.5500 -21.9140 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7960 8.2250 -20.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9750 7.7480 -20.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8140 8.2870 -18.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0260 7.1350 -17.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0440 7.1980 -16.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8500 8.4100 -15.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6360 9.5600 -16.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6240 9.5020 -17.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8660 8.4700 -14.5090 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7448 10.2772 -18.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2390 10.7676 -19.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7366 9.8453 -21.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5548 13.9113 -21.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4667 17.4755 -19.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6212 9.0852 -19.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8662 15.6483 -21.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7350 19.1022 -19.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 6 0 0 0
5 35 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 36 1 0 0 0 0
7 37 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 40 1 0 0 0 0
11 1 1 0 0 0 0
11 38 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 41 1 0 0 0 0
14 11 1 0 0 0 0
15 39 1 6 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 14 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 15 1 0 0 0 0
22 42 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 1 0 0 0 0
28 26 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
33 28 1 0 0 0 0
34 31 1 0 0 0 0
M END
> <act>
580
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL517556
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)N(C)c3ccc(cc3)F)C(C)(C)C)NC
> <name>
518516
> <rdkit_smiles>
[H][C@]1(NC(=O)N(C)c2ccc(F)cc2)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[C@H]21)C(C)(C)C
> <score>
-50.54
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.7890 13.0820 -20.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0800 11.9400 -20.4190 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8150 11.6490 -21.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3910 10.2220 -20.7060 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 9.5760 -20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4470 10.7760 -19.5940 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9390 10.5690 -19.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8400 9.5220 -21.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7420 13.8810 -21.8040 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4630 13.4670 -19.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9360 15.3000 -21.5000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8510 13.4030 -22.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0710 17.5450 -20.9240 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8720 16.0850 -21.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7540 15.6140 -21.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1380 14.4870 -23.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4050 12.1220 -23.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3280 18.3940 -21.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5480 17.8340 -19.5830 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2470 14.0100 -24.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8010 12.7290 -25.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5160 11.6450 -24.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2620 17.0190 -18.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6510 11.3420 -20.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4840 9.5250 -18.9570 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9340 9.3240 -18.9750 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3100 8.5070 -20.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7620 7.0900 -20.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5900 6.4250 -18.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6540 7.2830 -17.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3520 8.6280 -17.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4290 9.3760 -16.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8040 8.7820 -15.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1050 7.4330 -15.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0290 6.6870 -16.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8950 8.5820 -21.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9230 7.8880 -20.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 6.9340 -20.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9720 6.6680 -21.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 7.3570 -22.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 8.3180 -22.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6143 10.2023 -19.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1562 10.9054 -18.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7647 13.7413 -22.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8437 15.6810 -21.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5528 17.6127 -19.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9065 8.8973 -18.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 18 1 6 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
19 13 1 0 0 0 0
19 46 1 0 0 0 0
20 16 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
22 17 1 0 0 0 0
23 19 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 30 1 0 0 0 0
35 34 2 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-50.22
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518514
OpenBabel01091714493D
42 45 0 0 0 0 0 0 0 0999 V2000
8.8770 12.7830 -20.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1350 11.6590 -20.6740 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0060 11.4230 -21.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1190 10.3820 -20.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1760 9.4780 -20.1830 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3220 10.4670 -19.8390 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6360 9.7690 -20.2310 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2530 8.3800 -20.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7800 8.5370 -21.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4970 9.6230 -19.0550 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5740 13.9350 -21.5400 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7900 12.8660 -19.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9420 15.1940 -20.8870 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3740 13.7770 -22.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4190 17.1470 -19.4620 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0390 15.8510 -20.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9210 15.4020 -19.9960 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8700 13.7640 -22.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9890 12.4630 -23.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0660 14.9480 -23.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2630 17.0000 -17.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5420 18.2230 -19.9430 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6920 18.3630 -21.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6920 9.0110 -19.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0570 8.5800 -20.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5550 8.8630 -17.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5230 9.7720 -16.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6440 9.2310 -15.8560 S 0 0 0 0 0 0 0 0 0 0 0 0
14.2190 7.7650 -16.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4740 7.7290 -17.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7070 6.6530 -18.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6260 5.6840 -18.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3450 5.7400 -17.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1440 6.7900 -16.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7613 8.9094 -19.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3339 10.7500 -18.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1875 10.3546 -20.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4991 13.9447 -21.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4643 17.3922 -19.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2025 9.9721 -18.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8491 15.5599 -20.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7986 19.0995 -19.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 1 0 0 0
5 35 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 36 1 0 0 0 0
7 37 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 40 1 0 0 0 0
11 1 1 0 0 0 0
11 38 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 41 1 0 0 0 0
14 11 1 0 0 0 0
15 39 1 6 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 14 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 15 1 0 0 0 0
22 42 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 26 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
34 29 1 0 0 0 0
M END
> <act>
160
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL459803
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)c3csc4c3cccc4)C(C)(C)C)NC
> <name>
518514
> <rdkit_smiles>
[H][C@]1(NC(=O)c2csc3ccccc23)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3csc4ccccc34)[C@H]21)C(C)(C)C
> <score>
-50.21
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312110
OpenBabel01091714493D
38 40 0 0 0 0 0 0 0 0999 V2000
9.1700 12.8140 -20.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2510 11.9100 -20.5510 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 11.9310 -20.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1890 10.7470 -20.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3660 9.7560 -20.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5020 10.7220 -19.7180 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8440 10.1190 -20.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7590 13.9830 -21.8010 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3280 12.6850 -20.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0650 15.2330 -21.0990 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5240 13.9410 -23.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4620 17.0780 -19.5660 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1460 15.7930 -20.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0660 15.2630 -20.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 14.0150 -22.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2040 12.6360 -23.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1070 15.1290 -23.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3690 16.8520 -18.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 18.1130 -19.9670 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5900 18.3310 -21.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3220 10.2660 -21.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5130 9.4180 -19.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8190 8.8320 -19.4260 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6470 7.4120 -19.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9680 6.7720 -19.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3100 7.4560 -18.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6380 8.6640 -18.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7920 9.4840 -17.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6160 9.1010 -16.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2890 7.8940 -16.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1340 7.0700 -17.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5199 10.9512 -18.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6787 13.9291 -22.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4802 17.4035 -19.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3018 9.5028 -20.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9419 15.6637 -21.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7133 18.9827 -19.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1252 9.2992 -18.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 32 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 33 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 36 1 0 0 0 0
11 8 1 0 0 0 0
12 34 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
19 37 1 0 0 0 0
20 19 1 0 0 0 0
21 7 2 0 0 0 0
22 7 1 0 0 0 0
22 38 1 0 0 0 0
23 22 1 0 0 0 0
23 35 1 6 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
27 23 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 26 1 0 0 0 0
31 30 2 0 0 0 0
M END
> <act>
20
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL361282
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCc3c2cccc3)C(C)(C)C)NC
> <name>
312110
> <rdkit_smiles>
[H][C@](C)(NC)C(=O)N[C@@]([H])(C(=O)N1CCC[C@]1([H])C(=O)N[C@]1([H])CCc2ccccc21)C(C)(C)C
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21)C(C)(C)C
> <score>
-50.15
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312110
OpenBabel01091714493D
38 40 0 0 0 0 0 0 0 0999 V2000
8.7810 12.3490 -20.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1130 11.1780 -20.4450 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8000 10.9530 -21.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4350 9.4920 -20.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8280 8.8420 -20.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5740 9.8960 -19.8850 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0640 9.7510 -20.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1760 13.5820 -21.0290 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8680 12.4090 -19.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6390 14.7690 -20.3060 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6030 13.6770 -22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3280 17.0820 -19.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8510 15.8610 -20.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7610 15.8600 -20.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3720 14.9820 -22.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5020 12.4890 -22.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3630 13.6570 -23.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9000 16.9870 -18.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7380 18.2840 -20.0910 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1490 18.3760 -21.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6310 10.3170 -20.9630 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7690 8.9910 -19.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2180 8.8500 -19.3540 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5390 7.6410 -20.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7230 6.5000 -19.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1580 7.1810 -17.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8680 8.5340 -18.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1800 9.3620 -16.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7820 8.8440 -15.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0720 7.4940 -15.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7600 6.6620 -16.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3748 9.8030 -18.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0792 13.5224 -20.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4248 17.1415 -19.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5889 9.7937 -19.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5246 14.7696 -19.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0603 19.1107 -19.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3101 8.5312 -18.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 32 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 33 1 1 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 36 1 0 0 0 0
11 8 1 0 0 0 0
12 34 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
19 37 1 0 0 0 0
20 19 1 0 0 0 0
21 7 2 0 0 0 0
22 7 1 0 0 0 0
22 38 1 0 0 0 0
23 22 1 0 0 0 0
23 35 1 6 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
27 23 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 26 1 0 0 0 0
31 30 2 0 0 0 0
M END
> <act>
20
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL361282
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCc3c2cccc3)C(C)(C)C)NC
> <name>
312110
> <rdkit_smiles>
[H][C@](C)(NC)C(=O)N[C@@]([H])(C(=O)N1CCC[C@]1([H])C(=O)N[C@]1([H])CCc2ccccc21)C(C)(C)C
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21)C(C)(C)C
> <score>
-50.05
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312281
OpenBabel01091714493D
45 48 0 0 0 0 0 0 0 0999 V2000
9.0250 12.8600 -20.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3500 11.6950 -20.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1140 11.3640 -21.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4510 10.2840 -20.5920 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6900 9.4400 -20.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7170 10.5320 -19.9330 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1020 10.0620 -20.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 9.5270 -21.3300 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5210 13.9720 -21.6950 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0390 13.0120 -20.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9070 15.2630 -21.1220 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1310 13.8310 -23.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4850 17.2160 -19.6630 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0870 15.8870 -20.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0310 15.3790 -19.9440 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6550 13.9090 -22.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7270 12.4820 -23.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6190 14.9600 -23.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5640 17.0950 -18.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 18.2300 -20.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4100 18.3460 -21.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7420 10.6590 -21.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6290 8.9800 -19.6930 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9750 8.5250 -20.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8830 7.5810 -21.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1930 6.2980 -20.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1650 5.5640 -19.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6820 6.4710 -18.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5950 7.8440 -18.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0890 8.6360 -17.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6650 8.0580 -16.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7500 6.6810 -16.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2590 5.8920 -17.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2990 8.2360 -20.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8660 7.9450 -19.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 6.6330 -19.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 5.6080 -20.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3420 5.8950 -21.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5320 7.2060 -21.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8876 10.6635 -19.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7197 10.7784 -18.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4248 13.9154 -21.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7653 15.6755 -21.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7539 19.1293 -19.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1092 8.4954 -19.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 40 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 41 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 42 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 43 1 0 0 0 0
12 9 1 0 0 0 0
13 19 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
20 13 1 0 0 0 0
20 44 1 0 0 0 0
21 20 1 0 0 0 0
22 7 2 0 0 0 0
23 7 1 0 0 0 0
23 45 1 0 0 0 0
24 23 1 1 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
33 28 1 0 0 0 0
34 8 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
M END
> <act>
5
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL365298
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
> <name>
312281
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C(C)(C)C)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-49.89
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312281
OpenBabel01091714493D
45 48 0 0 0 0 0 0 0 0999 V2000
8.9000 12.9980 -20.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3040 11.7920 -20.7730 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2030 11.4220 -21.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5030 10.2600 -20.9470 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7390 9.4770 -20.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6370 10.6120 -19.9700 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0870 10.2500 -20.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7050 9.4820 -21.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4450 14.1200 -21.5940 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8040 13.1800 -19.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6610 15.4030 -20.9190 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2460 14.0900 -22.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8370 17.5360 -19.9750 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6160 16.2170 -20.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4970 15.8890 -21.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7340 14.2580 -22.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0200 12.7510 -23.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7830 15.2290 -23.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4500 17.2880 -18.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7500 18.3640 -20.7750 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1630 18.6010 -22.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7920 10.9280 -20.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6010 9.1730 -19.5340 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0110 8.8210 -19.7200 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1490 7.9260 -20.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5860 7.3940 -21.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7710 6.3970 -19.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3230 7.0000 -18.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5110 8.1110 -18.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1290 8.6130 -17.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5570 8.0100 -16.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3760 6.8980 -16.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7550 6.3960 -17.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6030 8.8800 -21.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 8.4850 -19.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4680 7.8730 -19.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3610 7.6540 -20.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3720 8.0460 -21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4890 8.6640 -22.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8032 10.5602 -20.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4777 10.8006 -18.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3749 13.9981 -21.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5688 15.6699 -20.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6425 17.8815 -20.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0290 8.6231 -18.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 40 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 41 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 42 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 43 1 0 0 0 0
12 9 1 0 0 0 0
13 19 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
20 13 1 0 0 0 0
20 44 1 0 0 0 0
21 20 1 0 0 0 0
22 7 2 0 0 0 0
23 7 1 0 0 0 0
23 45 1 0 0 0 0
24 23 1 1 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 28 1 0 0 0 0
33 32 2 0 0 0 0
34 8 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
M END
> <act>
5
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL365298
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
> <name>
312281
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C(C)(C)C)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-49.89
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312366
OpenBabel01091714493D
54 56 0 0 0 0 0 0 0 0999 V2000
9.1020 12.5880 -20.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0960 11.7120 -20.5110 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7390 11.8250 -21.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 10.6360 -20.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0620 9.5840 -20.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1650 10.4650 -19.7290 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5150 9.8140 -19.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8780 13.8250 -21.5300 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1890 12.3810 -20.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1250 15.0140 -20.7110 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8360 13.8200 -22.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3940 17.1360 -19.6700 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1400 15.9130 -20.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 15.7360 -21.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5780 12.5780 -23.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6090 15.0770 -23.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0580 16.8280 -18.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5500 18.2410 -20.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1640 10.0000 -20.8930 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0010 9.0270 -18.9070 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3130 8.3930 -19.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9270 8.1720 -17.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1540 7.0690 -19.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7170 9.1530 -17.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2780 8.9500 -15.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0490 7.7670 -15.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2580 6.7870 -15.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6930 6.9910 -17.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1280 6.3810 -19.9860 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9300 6.6490 -20.1370 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7750 5.3610 -20.8190 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4040 4.7700 -20.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8860 5.5640 -22.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2930 4.5670 -18.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7940 5.5790 -18.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6910 5.3960 -16.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0890 4.1940 -16.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5890 3.1800 -17.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6840 3.3670 -18.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9890 4.0120 -14.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7620 4.9940 -22.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1010 6.2980 -22.8830 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0264 10.6292 -18.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 13.8393 -21.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4530 17.4228 -19.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9676 9.0461 -19.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5634 4.6709 -20.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0105 15.1567 -20.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7740 18.4465 -21.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7218 19.0689 -19.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4746 8.8777 -18.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1401 7.2072 -19.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6511 4.6977 -14.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4282 6.7359 -22.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 44 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 48 1 0 0 0 0
11 8 1 0 0 0 0
12 45 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 7 2 0 0 0 0
20 7 1 0 0 0 0
20 51 1 0 0 0 0
21 20 1 0 0 0 0
21 46 1 6 0 0 0
22 21 1 0 0 0 0
23 21 1 0 0 0 0
24 22 2 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 22 1 0 0 0 0
28 27 2 0 0 0 0
29 23 2 0 0 0 0
30 23 1 0 0 0 0
30 52 1 0 0 0 0
31 30 1 0 0 0 0
31 47 1 1 0 0 0
32 31 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
40 37 1 0 0 0 0
40 53 1 0 0 0 0
41 33 2 0 0 0 0
42 33 1 0 0 0 0
42 54 1 0 0 0 0
M END
> <act>
30
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL360607
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)O)N
> <name>
312366
> <rdkit_smiles>
[H][C@@](Cc1ccc(O)cc1)(NC(=O)[C@@]([H])(NC(=O)[C@@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(C)N)C(C)C)c1ccccc1)C(=O)O
> <rdkit_smiles_template>
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
> <score>
-49.87
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
303124
OpenBabel01091714493D
33 34 0 0 0 0 0 0 0 0999 V2000
8.8680 12.5560 -20.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1270 11.4310 -20.5650 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9390 11.2260 -21.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4120 9.8280 -21.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7150 9.1000 -20.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3720 10.1850 -19.8180 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8510 9.9320 -19.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4890 13.7560 -21.3290 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8380 12.6020 -19.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9020 14.9790 -20.6350 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1900 13.6790 -22.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4050 17.1580 -19.5760 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9810 15.9000 -20.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8110 15.7170 -20.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4590 14.5730 -23.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6370 14.1530 -22.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3650 16.9240 -18.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4900 18.2520 -19.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6480 10.7390 -20.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2890 8.8090 -19.0780 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7270 8.5620 -18.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0840 8.4450 -17.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1170 7.3400 -16.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4780 7.4710 -15.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7880 8.7000 -14.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5780 9.7240 -16.3420 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9677 10.2126 -18.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3993 13.7694 -21.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 17.4249 -19.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8514 15.1275 -20.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5170 18.4077 -20.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7766 19.1032 -19.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6425 8.1545 -18.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 27 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 28 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 30 1 0 0 0 0
11 8 1 0 0 0 0
12 29 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 7 2 0 0 0 0
20 7 1 0 0 0 0
20 33 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 2 0 0 0 0
24 23 1 0 0 0 0
25 24 2 0 0 0 0
26 22 1 0 0 0 0
26 25 1 0 0 0 0
M END
> <act>
180
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL181003
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCc2cccs2)N
> <name>
303124
> <rdkit_smiles>
[H][C@@](NC(=O)[C@@]([H])(C)N)(C(=O)N1CCC[C@]1([H])C(=O)NCc1cccs1)C(C)C
> <rdkit_smiles_template>
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1
> <score>
-49.73
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
9.3380 12.9120 -20.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5260 11.8750 -20.6440 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1530 11.7020 -21.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6290 10.3630 -20.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9330 9.5850 -20.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8690 10.7230 -19.7910 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3110 10.3330 -19.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8510 9.6740 -21.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8540 14.0270 -21.8190 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4590 12.9490 -20.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8920 15.2920 -21.0820 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7590 14.1250 -23.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7980 17.3000 -20.1390 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7590 15.9980 -20.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7080 15.5840 -21.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2680 15.2560 -23.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7200 12.8020 -23.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3150 17.0500 -18.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6920 18.2410 -20.8280 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1720 15.3540 -25.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1340 14.0320 -25.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6250 12.9010 -25.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1960 18.4800 -22.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0150 10.9770 -20.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8190 9.2690 -19.3360 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2200 8.8910 -19.5300 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3260 7.9540 -20.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7540 7.3980 -20.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9430 6.4380 -19.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5230 7.0890 -18.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7290 8.2140 -18.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3720 8.7620 -17.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8100 8.1920 -15.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6110 7.0650 -15.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9640 6.5190 -17.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8510 8.8730 -21.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 8.2520 -19.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9480 7.4400 -19.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 7.2450 -20.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 7.8630 -21.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7110 8.6810 -21.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9711 10.4829 -19.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7436 10.9475 -18.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8221 13.8200 -22.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7450 15.6266 -20.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6316 17.8465 -20.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2478 8.7463 -18.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 18 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
19 13 1 0 0 0 0
19 46 1 0 0 0 0
20 16 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
22 17 1 0 0 0 0
23 19 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 30 1 0 0 0 0
35 34 2 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-49.65
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.7350 12.7650 -20.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9710 11.6550 -20.5280 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7790 11.4230 -21.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2520 10.0130 -21.0170 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5020 9.3070 -20.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1970 10.4690 -19.6820 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6720 10.1970 -19.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7960 9.3460 -22.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3870 13.9070 -21.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7040 12.8450 -19.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8240 15.1690 -20.8630 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0910 13.7110 -22.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4370 17.1560 -19.4420 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9880 15.8580 -20.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8750 15.4320 -19.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6050 13.6760 -22.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3080 13.4810 -23.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9540 14.6400 -24.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4400 14.6760 -25.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7360 14.8700 -23.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3870 17.0390 -17.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5470 18.2400 -19.8780 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5950 18.3520 -21.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4780 10.9420 -20.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0970 9.1260 -18.8430 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5310 8.8610 -18.7070 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0710 9.6190 -17.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5110 9.1610 -17.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4770 7.7220 -16.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6470 6.8570 -17.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7500 7.3790 -18.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0100 6.5250 -19.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1690 5.1580 -19.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0710 4.6330 -18.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8060 5.4800 -17.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7890 8.4460 -22.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6560 7.7440 -20.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6310 6.8300 -20.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 6.6150 -21.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 7.3130 -22.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8880 8.2330 -23.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3950 10.0214 -20.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7998 10.6030 -18.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2986 13.9338 -21.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7280 15.5141 -21.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8510 19.1190 -19.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4431 8.5209 -18.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 21 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 12 1 0 0 0 0
22 13 1 0 0 0 0
22 46 1 0 0 0 0
23 22 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
35 30 1 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-49.62
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.8300 12.6450 -20.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0920 11.5170 -20.5920 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9090 11.2640 -21.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 9.8380 -21.1030 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6790 9.1580 -20.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3400 10.3310 -19.7540 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8220 10.0930 -19.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9820 9.1710 -22.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4590 13.7850 -21.5070 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7920 12.7430 -19.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8610 15.0540 -20.8940 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1740 13.6180 -22.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4200 17.0200 -19.4590 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0050 15.7150 -20.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 15.2610 -19.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6870 13.6170 -22.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4030 13.4510 -23.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0260 14.6080 -24.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5130 14.6090 -25.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7980 14.7760 -23.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3640 16.8890 -17.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5070 18.0850 -19.8920 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5600 18.2110 -21.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4230 10.5710 -18.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4780 9.3490 -20.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9180 9.1180 -20.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1430 7.8960 -19.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6660 6.6640 -20.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6540 6.4290 -21.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8630 7.6780 -22.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5240 8.9260 -21.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7390 10.0470 -22.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2890 9.9220 -23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6270 8.6700 -24.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4140 7.5530 -23.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6870 8.7620 -22.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 8.4100 -21.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 7.9960 -21.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 7.9290 -22.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 8.2780 -23.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0150 8.7000 -23.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5547 9.8190 -20.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9324 10.4478 -18.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3709 13.7847 -21.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7564 15.4236 -21.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7871 18.9677 -19.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9901 8.9612 -21.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 21 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 12 1 0 0 0 0
22 13 1 0 0 0 0
22 46 1 0 0 0 0
23 22 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 6 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
35 30 1 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-49.62
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518515
OpenBabel01091714493D
41 43 0 0 0 0 0 0 0 0999 V2000
9.0760 12.8260 -20.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3910 11.6660 -20.7590 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2450 11.3450 -21.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5390 10.1750 -20.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2810 9.9020 -19.6590 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6650 10.4920 -19.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4370 9.4480 -20.7100 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4960 8.2620 -20.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5680 8.3810 -19.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6290 9.0400 -19.9620 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6660 13.9490 -21.6710 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0230 12.9680 -20.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0010 15.2330 -21.0530 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4070 13.8140 -23.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4510 17.1770 -19.6250 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1050 15.8550 -20.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0200 15.3510 -20.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9140 13.8830 -22.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0560 12.4730 -23.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9890 14.9540 -23.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3800 17.0440 -18.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4950 18.2000 -20.0720 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5630 18.3280 -21.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7210 8.6020 -20.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7170 8.5460 -21.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8170 8.2270 -19.9320 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0040 7.7520 -20.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8230 8.2920 -18.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0310 7.1410 -17.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0360 7.2090 -16.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8330 8.4200 -15.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6240 9.5670 -16.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6240 9.5070 -17.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 10.2692 -18.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2438 10.7628 -19.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7713 9.8387 -21.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5814 13.9006 -21.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4688 17.4715 -19.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6324 9.0857 -18.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8813 15.6425 -21.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7281 19.0947 -19.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 6 0 0 0
5 34 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 35 1 0 0 0 0
7 36 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 39 1 0 0 0 0
11 1 1 0 0 0 0
11 37 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 40 1 0 0 0 0
14 11 1 0 0 0 0
15 38 1 6 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 14 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 15 1 0 0 0 0
22 41 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 1 0 0 0 0
28 26 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
33 28 1 0 0 0 0
M END
> <act>
330
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL459597
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)N(C)c3ccccc3)C(C)(C)C)NC
> <name>
518515
> <rdkit_smiles>
[H][C@]1(NC(=O)N(C)c2ccccc2)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)[C@H]21)C(C)(C)C
> <score>
-49.53
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518079
OpenBabel01091714493D
43 46 0 0 0 0 0 0 0 0999 V2000
8.9690 12.8600 -21.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2560 11.7220 -21.2220 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0980 11.5250 -22.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2710 10.4030 -21.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3780 9.4810 -20.8690 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5100 10.4740 -20.4900 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8250 9.8500 -20.9880 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4590 8.4980 -21.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9630 8.6460 -22.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7370 9.6380 -19.8610 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5960 14.0720 -21.9180 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9110 12.9090 -20.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9570 15.2860 -21.1820 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3480 14.0410 -23.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4380 17.1040 -19.5880 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0670 15.8550 -20.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9680 15.3620 -20.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8550 14.0480 -22.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9710 12.7720 -24.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9690 15.2700 -24.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3480 16.8340 -18.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5130 18.1870 -19.9470 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5990 18.4460 -21.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3610 8.8590 -18.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2650 8.3320 -18.8310 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2790 8.6460 -17.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1860 9.6290 -17.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0540 9.4340 -16.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0380 8.2770 -15.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1340 7.2530 -15.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2380 7.4350 -16.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3350 6.4150 -17.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3240 5.2640 -16.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2000 5.0850 -15.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0990 6.0500 -15.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 8.8354 -20.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5578 10.6723 -19.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3280 10.5095 -21.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5124 14.0674 -22.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4656 17.3985 -19.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6244 10.0644 -19.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8490 15.6859 -21.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7639 19.0323 -19.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 1 0 0 0
5 36 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 37 1 0 0 0 0
7 38 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 41 1 0 0 0 0
11 1 1 0 0 0 0
11 39 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 42 1 0 0 0 0
14 11 1 0 0 0 0
15 40 1 6 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 14 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 15 1 0 0 0 0
22 43 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 26 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
35 30 1 0 0 0 0
M END
> <act>
140
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL511444
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)c3cccc4c3cccc4)C(C)(C)C)NC
> <name>
518079
> <rdkit_smiles>
[H][C@]1(NC(=O)c2cccc3ccccc23)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@H]21)C(C)(C)C
> <score>
-49.53
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312326
OpenBabel01091714493D
53 54 0 0 0 0 0 0 0 0999 V2000
9.5020 9.5740 -20.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1780 10.1830 -19.8680 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0310 9.2180 -20.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9220 10.1750 -20.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7570 11.2670 -21.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9640 11.4270 -20.6220 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7410 12.5270 -20.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4690 8.2320 -19.7290 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1810 8.8250 -19.3580 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9570 9.7570 -21.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3500 8.1070 -18.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2410 6.8660 -20.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6540 7.2140 -17.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5810 9.4940 -17.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1840 6.2030 -20.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9880 6.3810 -20.4370 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7660 5.0530 -21.0140 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5350 7.0880 -16.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5110 4.4320 -20.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5860 5.1770 -22.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6930 4.3090 -18.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3080 5.3450 -18.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4740 5.2340 -16.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0270 4.0810 -16.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4120 3.0430 -17.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2400 3.1560 -18.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1920 3.9710 -14.8250 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3510 4.6050 -23.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6730 5.8490 -22.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7110 12.5440 -19.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4020 13.7370 -21.3920 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1010 13.6340 -22.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8530 14.9470 -20.7000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7570 14.8630 -23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6150 13.5660 -22.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9630 15.9000 -20.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7880 15.7530 -20.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4280 17.1450 -19.6460 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3790 16.9150 -18.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5490 18.2660 -20.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1888 10.3807 -18.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9690 8.8742 -20.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3169 7.6623 -18.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6338 4.4110 -20.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3136 13.7854 -21.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4596 17.3785 -19.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8117 8.6764 -18.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2222 6.9195 -20.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9314 4.6732 -14.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0848 6.2888 -22.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8066 15.0643 -20.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5821 18.4188 -21.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8618 19.1087 -19.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 41 1 1 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 42 1 6 0 0 0
9 1 1 0 0 0 0
9 8 1 0 0 0 0
9 47 1 0 0 0 0
10 1 2 0 0 0 0
11 8 1 0 0 0 0
11 43 1 6 0 0 0
12 8 1 0 0 0 0
13 11 1 0 0 0 0
14 11 1 0 0 0 0
15 12 2 0 0 0 0
16 12 1 0 0 0 0
16 48 1 0 0 0 0
17 16 1 0 0 0 0
17 44 1 1 0 0 0
18 13 1 0 0 0 0
19 17 1 0 0 0 0
20 17 1 0 0 0 0
21 19 1 0 0 0 0
22 21 2 0 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
26 21 1 0 0 0 0
27 24 1 0 0 0 0
27 49 1 0 0 0 0
28 20 2 0 0 0 0
29 20 1 0 0 0 0
29 50 1 0 0 0 0
30 7 2 0 0 0 0
31 7 1 0 0 0 0
31 45 1 6 0 0 0
32 31 1 0 0 0 0
33 31 1 0 0 0 0
33 51 1 0 0 0 0
34 32 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 36 2 0 0 0 0
38 36 1 0 0 0 0
38 46 1 6 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
40 52 1 0 0 0 0
40 53 1 0 0 0 0
M END
> <act>
360
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363770
> <dude_id>
xiap
> <dude_smiles>
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
> <name>
312326
> <rdkit_smiles>
[H][C@@](C)(N)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]([H])(C(=O)N[C@@]([H])(Cc1ccc(O)cc1)C(=O)O)[C@@]([H])(C)CC)C(C)C
> <rdkit_smiles_template>
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
> <score>
-49.23
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312281
OpenBabel01091714493D
45 48 0 0 0 0 0 0 0 0999 V2000
8.7540 12.5300 -20.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9860 11.4240 -20.3590 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6130 11.3540 -20.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1480 9.8880 -20.7510 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4850 9.1050 -20.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3850 10.0820 -19.8990 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8380 9.8300 -20.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3810 9.4990 -21.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5730 13.6140 -21.3470 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5900 12.6540 -19.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9190 14.9110 -20.7590 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4860 13.3370 -22.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3250 16.9810 -19.5420 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9700 15.6470 -20.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8300 15.2370 -20.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9440 13.3150 -22.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1260 11.9840 -23.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3030 14.4380 -23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0240 16.9570 -18.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5300 18.0370 -20.1830 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8200 18.0600 -21.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3600 10.3890 -21.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5570 8.9850 -19.4490 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9680 8.7410 -19.7560 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0690 7.6100 -20.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6330 6.3170 -20.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7180 5.9460 -19.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0430 7.1030 -18.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6970 8.3990 -18.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0220 9.4300 -17.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6870 9.1660 -16.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0320 7.8670 -16.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7110 6.8390 -16.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4200 8.5590 -21.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 7.5970 -20.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5990 6.6420 -20.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4620 6.6440 -21.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3020 7.6020 -22.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2750 8.5620 -22.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 9.7094 -19.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2685 9.9645 -18.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5251 13.6309 -21.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8438 15.2445 -20.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7699 18.9397 -19.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1339 8.5320 -18.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 40 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 41 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 42 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 43 1 0 0 0 0
12 9 1 0 0 0 0
13 19 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
20 13 1 0 0 0 0
20 44 1 0 0 0 0
21 20 1 0 0 0 0
22 7 2 0 0 0 0
23 7 1 0 0 0 0
23 45 1 0 0 0 0
24 23 1 1 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 28 1 0 0 0 0
33 32 2 0 0 0 0
34 8 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
M END
> <act>
5
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL365298
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
> <name>
312281
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C(C)(C)C)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-49.22
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.8410 12.8050 -20.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1030 11.6790 -20.4600 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9630 11.3470 -21.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8750 9.8020 -21.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2450 9.4990 -19.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3050 10.5760 -19.5110 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6880 10.0010 -19.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5210 13.8580 -21.5540 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7640 12.9700 -19.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8920 15.1770 -21.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3060 13.5740 -22.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3780 17.2610 -19.8060 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9960 15.9050 -20.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8820 15.4670 -20.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8050 13.5990 -22.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2640 14.3850 -24.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7640 14.3610 -25.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9790 14.6440 -23.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2430 17.2660 -18.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4910 18.2810 -20.3800 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5900 13.3150 -23.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6210 18.2750 -21.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4470 10.4770 -20.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0830 8.9590 -18.9210 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4280 8.4010 -19.0840 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4000 7.3480 -20.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5870 6.1560 -19.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4120 5.4690 -18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8700 6.4520 -17.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8790 7.8110 -17.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3140 8.6740 -16.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7360 8.1810 -15.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7240 6.8190 -15.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2920 5.9590 -16.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2043 10.9303 -18.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4431 13.8409 -21.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7965 15.5316 -21.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7504 19.1992 -20.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4673 8.5724 -18.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 35 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 36 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 37 1 0 0 0 0
11 8 1 0 0 0 0
12 19 1 1 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
18 11 1 0 0 0 0
20 12 1 0 0 0 0
20 38 1 0 0 0 0
21 15 1 0 0 0 0
21 16 1 0 0 0 0
22 20 1 0 0 0 0
23 7 2 0 0 0 0
24 7 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 29 1 0 0 0 0
34 33 2 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-49.03
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518302
OpenBabel01091714493D
42 45 0 0 0 0 0 0 0 0999 V2000
8.9300 12.7350 -20.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1570 11.6370 -21.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0120 11.4830 -21.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1060 10.4260 -21.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1450 9.4580 -20.6760 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3210 10.3940 -20.2910 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6110 9.6860 -20.7390 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1850 8.3420 -21.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7100 8.5630 -21.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4810 9.4490 -19.5850 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6470 13.9450 -21.7950 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8540 12.7480 -20.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0580 15.1550 -21.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4280 13.8420 -23.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6030 17.0360 -19.5360 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1810 15.7920 -20.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0530 15.3660 -20.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9270 13.7710 -22.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9990 12.5790 -23.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1400 15.0720 -23.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4620 16.8080 -18.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7510 18.1610 -19.9430 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8870 18.3810 -21.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6580 8.8140 -19.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9980 8.4370 -20.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5360 8.5750 -18.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4820 9.4330 -17.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2860 9.2260 -16.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1740 8.1550 -16.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2370 7.2860 -17.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4140 7.4940 -18.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2570 6.2870 -17.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7020 6.6150 -15.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0670 7.7110 -15.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7247 8.8539 -19.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3525 10.6147 -19.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1693 10.3001 -21.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5698 13.9948 -22.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6519 17.2656 -19.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2055 9.7539 -18.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9734 15.5022 -21.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0374 19.0026 -19.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 1 0 0 0
5 35 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 36 1 0 0 0 0
7 37 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 40 1 0 0 0 0
11 1 1 0 0 0 0
11 38 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 41 1 0 0 0 0
14 11 1 0 0 0 0
15 39 1 6 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 14 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 15 1 0 0 0 0
22 42 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 30 1 0 0 0 0
33 32 2 0 0 0 0
34 29 1 0 0 0 0
34 33 1 0 0 0 0
M END
> <act>
490
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL462102
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)c3ccc4c(c3)cco4)C(C)(C)C)NC
> <name>
518302
> <rdkit_smiles>
[H][C@]1(NC(=O)c2ccc3occc3c2)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4occc4c3)[C@H]21)C(C)(C)C
> <score>
-49.02
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518516
OpenBabel01091714493D
42 44 0 0 0 0 0 0 0 0999 V2000
9.1380 12.7620 -21.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2600 11.8440 -20.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8070 11.8510 -20.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4340 10.3580 -20.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2370 9.9540 -19.4710 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5810 10.6530 -19.7540 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3810 9.6800 -20.6310 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4600 8.4740 -20.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5820 8.4620 -19.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5990 9.2570 -19.9350 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6550 13.9350 -21.8170 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3190 12.6440 -20.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9960 15.1810 -21.1270 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3250 13.9120 -23.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4830 17.0050 -19.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1320 15.7220 -20.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0710 15.1790 -20.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8420 14.0010 -23.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9680 12.6100 -23.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8330 15.1030 -24.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4990 16.7640 -18.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4830 18.0320 -19.8580 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4680 18.2640 -21.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6910 8.9030 -20.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6640 8.9340 -21.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8100 8.5150 -20.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9970 8.1310 -20.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8410 8.4790 -18.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1000 7.2850 -17.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1290 7.2510 -16.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9000 8.4070 -15.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6420 9.6000 -16.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6170 9.6380 -17.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9300 8.3730 -14.4850 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7271 10.1806 -18.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1367 10.9238 -18.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6888 10.1477 -21.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5638 13.8717 -21.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4762 17.3454 -19.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6197 9.2314 -18.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8569 15.6234 -21.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7204 18.8998 -19.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 6 0 0 0
5 35 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 36 1 0 0 0 0
7 37 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 40 1 0 0 0 0
11 1 1 0 0 0 0
11 38 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 41 1 0 0 0 0
14 11 1 0 0 0 0
15 39 1 6 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 14 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 15 1 0 0 0 0
22 42 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 1 0 0 0 0
28 26 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
33 28 1 0 0 0 0
34 31 1 0 0 0 0
M END
> <act>
580
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL517556
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)N(C)c3ccc(cc3)F)C(C)(C)C)NC
> <name>
518516
> <rdkit_smiles>
[H][C@]1(NC(=O)N(C)c2ccc(F)cc2)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[C@H]21)C(C)(C)C
> <score>
-48.97
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
9.0870 12.8240 -20.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4180 11.6540 -20.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2040 11.3320 -21.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5260 10.2280 -20.6980 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7620 9.3840 -20.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7730 10.4730 -19.9750 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1700 10.0220 -20.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5900 9.4810 -21.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5970 13.9530 -21.6610 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0830 12.9670 -20.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9600 15.2330 -21.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2430 13.8480 -23.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4880 17.1490 -19.5550 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1150 15.8310 -20.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0530 15.3090 -19.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7650 13.9350 -22.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4100 13.8310 -24.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9130 14.9770 -25.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3910 14.8910 -25.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7460 14.9950 -23.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5280 16.9930 -18.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4900 18.1640 -19.9170 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4510 18.3140 -21.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0150 9.9610 -19.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4790 9.6870 -21.5850 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8370 9.2490 -21.9170 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9460 7.7410 -21.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2950 7.2680 -22.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2500 7.3700 -23.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7890 8.7400 -24.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1360 9.6000 -23.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7310 10.8480 -23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9790 11.2320 -25.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6390 10.3700 -25.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0410 9.1290 -25.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9250 8.4770 -20.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1230 8.7540 -19.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4480 7.7310 -19.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5710 6.4310 -19.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3690 6.1520 -20.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0420 7.1730 -21.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9375 10.5842 -19.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7471 10.6924 -18.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5033 13.8911 -21.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8211 15.6569 -21.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7418 19.0556 -19.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7920 9.7367 -22.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 21 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 12 1 0 0 0 0
22 13 1 0 0 0 0
22 46 1 0 0 0 0
23 22 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 6 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
35 30 1 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-48.83
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518078
OpenBabel01091714493D
46 49 0 0 0 0 0 0 0 0999 V2000
9.1390 12.7860 -20.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4690 11.6170 -20.9070 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3240 11.3080 -21.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6360 10.1090 -21.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3860 9.8050 -19.8600 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7620 10.4230 -20.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5440 9.4130 -20.9300 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6180 8.2210 -21.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6920 8.2880 -19.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7430 8.9980 -20.1990 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7110 13.9310 -21.7490 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0860 12.9170 -20.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0320 15.1990 -21.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4490 13.8470 -23.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4610 17.0910 -19.6030 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1310 15.7850 -20.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0530 15.2610 -20.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9580 13.9280 -22.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1140 12.5220 -23.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0160 15.0100 -23.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3980 16.9090 -18.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4910 18.1140 -20.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5520 18.2880 -21.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8380 8.5950 -20.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8310 8.5770 -22.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0730 8.1680 -20.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8220 8.2830 -18.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1040 9.4650 -17.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8750 9.5700 -16.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3640 8.4940 -15.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0810 7.3120 -16.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3060 7.2080 -17.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4010 6.7380 -20.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7130 6.3050 -20.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0150 4.9930 -20.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0040 4.1150 -21.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6910 4.5480 -21.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3900 5.8580 -20.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8548 10.1365 -18.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3406 10.6748 -19.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8697 9.8377 -21.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6265 13.8743 -21.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4736 17.4088 -19.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7494 9.0133 -19.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9068 15.6241 -21.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7141 18.9979 -19.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 6 0 0 0
5 39 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 40 1 0 0 0 0
7 41 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 44 1 0 0 0 0
11 1 1 0 0 0 0
11 42 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 45 1 0 0 0 0
14 11 1 0 0 0 0
15 43 1 6 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 14 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 15 1 0 0 0 0
22 46 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
32 27 1 0 0 0 0
33 26 1 0 0 0 0
34 33 2 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
37 36 1 0 0 0 0
38 37 2 0 0 0 0
38 33 1 0 0 0 0
M END
> <act>
570
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL479725
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)C(c3ccccc3)c4ccccc4)C(C)(C)C)NC
> <name>
518078
> <rdkit_smiles>
[H][C@]1(NC(=O)C(c2ccccc2)c2ccccc2)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c3ccccc3)[C@H]21)C(C)(C)C
> <score>
-48.78
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.8930 12.8300 -20.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1930 11.6860 -20.5950 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9310 11.3610 -21.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2660 10.3270 -20.3500 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4930 9.4630 -20.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5540 10.5380 -19.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9170 10.0240 -20.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2680 9.5700 -21.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3910 13.9270 -21.6230 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9270 12.9780 -20.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8230 15.2250 -21.1010 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9600 13.7270 -23.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4870 17.2320 -19.6940 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0430 15.8960 -20.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9820 15.4230 -19.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4890 13.7720 -22.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0570 13.5730 -24.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5480 14.6860 -25.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0190 14.6410 -25.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4510 14.8400 -23.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6030 17.1570 -18.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5020 18.2580 -20.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3910 18.3310 -21.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8050 9.9830 -19.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1490 9.6120 -21.4070 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4740 9.1140 -21.7830 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5510 7.6190 -21.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6150 6.8960 -22.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2430 6.9800 -23.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5980 8.3990 -24.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7070 9.3880 -23.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0390 10.6800 -23.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2610 10.9800 -24.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1490 9.9900 -25.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8190 8.7040 -25.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 8.2960 -20.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 8.0400 -19.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 6.7440 -19.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6270 5.7040 -19.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5650 5.9570 -20.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7770 7.2490 -21.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 10.7481 -19.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5911 10.8161 -18.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2922 13.8958 -21.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6839 15.6080 -21.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8022 19.1624 -19.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4277 9.6458 -22.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 21 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 12 1 0 0 0 0
22 13 1 0 0 0 0
22 46 1 0 0 0 0
23 22 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 6 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
35 30 1 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 36 1 0 0 0 0
41 40 2 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-48.77
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.9940 12.6270 -20.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0530 11.6620 -20.7440 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9090 11.5840 -21.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5260 10.0830 -21.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7690 9.6690 -20.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0000 10.5110 -19.8320 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2540 9.6870 -19.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9230 13.7540 -21.7350 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8970 12.5870 -19.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8180 15.0310 -21.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1900 13.7540 -22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6380 17.1380 -20.4860 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7470 15.8250 -21.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8720 15.4840 -21.9860 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1190 14.9000 -23.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3840 14.8980 -24.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4940 13.5660 -25.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5660 12.4220 -24.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3000 12.4220 -23.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6350 16.8810 -18.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7820 17.9900 -20.8360 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7840 18.2370 -22.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8480 9.6630 -21.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7160 8.9770 -18.9250 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9360 8.1770 -19.0630 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5680 6.7950 -19.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7900 6.0620 -18.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7750 5.7270 -17.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5400 6.9470 -16.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6170 8.0810 -17.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3380 9.1780 -17.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9780 9.1410 -16.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9000 8.0030 -15.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1830 6.9110 -15.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9243 10.8437 -18.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0414 13.6192 -22.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5287 15.3080 -20.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6484 17.5221 -20.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2340 8.9960 -18.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 35 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 36 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 37 1 0 0 0 0
11 8 1 0 0 0 0
12 20 1 1 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 11 1 0 0 0 0
19 18 1 0 0 0 0
21 12 1 0 0 0 0
21 38 1 0 0 0 0
22 21 1 0 0 0 0
23 7 2 0 0 0 0
24 7 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 29 1 0 0 0 0
34 33 2 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-48.66
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312287
OpenBabel01091714493D
41 44 0 0 0 0 0 0 0 0999 V2000
8.8510 12.6560 -20.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1360 11.5140 -20.5250 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7960 11.3030 -21.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3840 9.8800 -20.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7510 9.1780 -20.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5680 10.2550 -19.8950 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0440 10.0360 -20.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2720 13.8700 -21.2690 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9580 12.7070 -20.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8060 15.0820 -20.6430 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6510 13.8520 -22.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5190 17.2150 -19.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9690 15.9680 -20.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7750 15.7620 -20.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4610 15.1050 -23.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4910 12.6070 -23.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3790 13.8240 -23.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1400 17.2330 -17.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9560 18.3980 -20.0880 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3190 18.3810 -21.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5990 10.5180 -21.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7500 9.3060 -19.2160 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1850 9.0940 -19.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4160 7.8500 -20.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0330 7.5000 -21.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3890 6.2660 -22.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1310 5.3830 -21.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5170 5.7240 -19.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1610 6.9670 -19.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4380 7.5830 -18.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8650 8.8520 -18.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9870 9.6260 -16.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6800 9.1460 -15.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2530 7.8870 -15.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1360 7.1060 -17.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4055 10.2436 -18.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1765 13.8587 -21.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6145 17.2261 -19.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7762 15.2493 -20.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3284 19.2417 -19.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3002 8.9151 -18.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 36 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 37 1 1 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 39 1 0 0 0 0
11 8 1 0 0 0 0
12 38 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
19 40 1 0 0 0 0
20 19 1 0 0 0 0
21 7 2 0 0 0 0
22 7 1 0 0 0 0
22 41 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 23 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 30 1 0 0 0 0
35 34 2 0 0 0 0
M END
> <act>
40
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL360180
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC2c3ccccc3-c4c2cccc4)C(C)(C)C)NC
> <name>
312287
> <rdkit_smiles>
[H][C@](C)(NC)C(=O)N[C@@]([H])(C(=O)N1CCC[C@]1([H])C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C
> <score>
-48.66
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.7060 12.8010 -20.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9180 11.7120 -20.3610 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5080 11.6350 -20.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0360 10.2220 -20.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3390 9.4220 -20.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3220 10.3830 -19.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7400 10.0770 -20.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4540 13.8350 -21.5100 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6190 12.9510 -19.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8740 15.1520 -21.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2540 13.4780 -22.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4070 17.5090 -20.4360 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9770 16.1540 -20.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8230 15.9660 -21.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7470 13.4450 -22.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5460 13.0880 -23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2910 14.1370 -24.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7980 14.1690 -25.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9990 14.5270 -23.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1520 18.5580 -21.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6390 17.8530 -19.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8850 16.8450 -18.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2100 10.5850 -21.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4870 9.2370 -19.5280 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8670 8.9400 -19.9210 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8700 7.7640 -20.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3230 7.3290 -21.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8390 6.6830 -19.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5820 7.5790 -18.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6740 8.6130 -18.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4790 9.3980 -17.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1910 9.1510 -16.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1060 8.1160 -16.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2990 7.3350 -17.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2913 10.3048 -18.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3811 13.8576 -21.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8106 15.3048 -20.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6444 17.8737 -19.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1052 8.8238 -18.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 35 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 36 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 37 1 0 0 0 0
11 8 1 0 0 0 0
12 20 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
19 11 1 0 0 0 0
21 12 1 0 0 0 0
21 38 1 0 0 0 0
22 21 1 0 0 0 0
23 7 2 0 0 0 0
24 7 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
34 29 1 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-48.4
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.6010 12.9590 -20.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9230 11.7960 -20.6640 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7560 11.5200 -21.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7450 9.9810 -21.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2060 9.5080 -20.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2280 10.5900 -19.8790 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6270 10.1190 -20.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1770 14.1190 -21.4740 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5540 13.0730 -19.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5100 15.3770 -20.8010 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9060 14.0500 -22.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8800 17.5500 -19.8000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5360 16.2560 -20.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3830 16.0050 -20.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3240 14.6030 -22.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0540 14.5340 -23.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2950 15.3670 -25.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8780 14.8130 -25.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1480 14.8820 -23.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5440 17.2470 -18.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8040 18.3240 -20.6400 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1660 18.6140 -21.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1150 10.3390 -21.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3340 9.4550 -19.2510 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6940 8.9980 -19.5490 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6290 7.6180 -20.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0560 7.0650 -20.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5480 6.7340 -18.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3460 7.9090 -17.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4910 8.9470 -18.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3460 9.9970 -17.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0520 10.0100 -16.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9140 8.9710 -15.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0580 7.9250 -16.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1654 10.7983 -18.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0913 14.0709 -21.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4460 15.5804 -20.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6555 17.7844 -20.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9370 9.2772 -18.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 35 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 36 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 37 1 0 0 0 0
11 8 1 0 0 0 0
12 20 1 1 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
19 11 1 0 0 0 0
21 12 1 0 0 0 0
21 38 1 0 0 0 0
22 21 1 0 0 0 0
23 7 2 0 0 0 0
24 7 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 29 1 0 0 0 0
34 33 2 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-48.39
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.3370 13.5870 -21.9290 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9970 13.2940 -23.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4500 13.7730 -23.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1100 13.4800 -24.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3520 14.2130 -25.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8990 13.7340 -25.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2390 14.0260 -24.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7730 14.8990 -21.4470 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7350 12.5270 -20.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3150 17.2220 -20.7270 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8660 15.8710 -21.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6880 15.6580 -21.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7260 12.6790 -20.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9900 11.4120 -20.8020 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9100 18.2970 -21.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6810 17.5030 -19.4330 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7700 11.0880 -21.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0060 10.1260 -20.6270 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1780 9.2470 -20.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2520 10.3030 -19.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6210 9.7290 -20.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0360 9.3620 -21.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0690 16.4700 -18.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1070 9.7920 -21.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3080 9.1460 -19.1370 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6390 8.5880 -19.3880 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7530 8.1210 -20.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4980 7.1450 -19.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8940 6.5130 -19.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3870 6.3280 -18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2550 7.6110 -17.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4490 8.6480 -18.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3690 9.8050 -17.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0900 9.9220 -16.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9020 8.8830 -15.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9830 7.7340 -16.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 7.9670 -19.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 6.7040 -19.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 5.5950 -19.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 5.7460 -21.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9630 7.0070 -21.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2434 13.5855 -22.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4277 10.6090 -19.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2219 10.6390 -18.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7289 15.0715 -21.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6670 17.5016 -19.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9152 9.0950 -18.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 6 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
7 2 1 0 0 0 0
8 1 1 0 0 0 0
8 45 1 0 0 0 0
9 1 1 0 0 0 0
10 15 1 6 0 0 0
11 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 2 0 0 0 0
14 9 1 0 0 0 0
16 10 1 0 0 0 0
16 46 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
18 43 1 1 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 14 1 0 0 0 0
20 44 1 1 0 0 0
21 20 1 0 0 0 0
22 18 1 0 0 0 0
23 16 1 0 0 0 0
24 21 2 0 0 0 0
25 21 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 22 1 0 0 0 0
28 26 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
32 26 1 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
35 34 1 0 0 0 0
36 31 1 0 0 0 0
36 35 2 0 0 0 0
37 27 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 27 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-48.13
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312281
OpenBabel01091714493D
45 48 0 0 0 0 0 0 0 0999 V2000
9.1550 12.8090 -20.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4950 11.6340 -20.7860 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 11.2920 -21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6130 10.1930 -20.7630 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8420 9.3630 -20.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8310 10.4650 -19.9680 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2430 10.0220 -20.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7090 9.4300 -21.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6870 13.9240 -21.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1260 12.9680 -20.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0180 15.2130 -21.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3800 13.8080 -23.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4810 17.1420 -19.6400 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1390 15.8160 -20.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0740 15.2880 -20.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8940 13.9080 -22.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0340 12.4600 -23.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9040 14.9400 -23.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4710 17.0050 -18.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 18.1460 -20.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4970 18.2780 -21.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0600 9.9770 -19.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5970 9.6740 -21.5090 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9690 9.2430 -21.7890 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0820 7.7410 -21.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2640 7.0270 -22.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0030 7.1950 -23.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3280 8.6420 -24.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3130 9.5910 -23.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6230 10.9090 -23.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9430 11.2770 -24.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9550 10.3260 -25.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6480 9.0120 -25.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 8.4270 -20.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1910 8.7120 -19.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 7.6910 -19.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6510 6.3860 -19.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4880 6.1010 -20.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1730 7.1180 -21.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9936 10.5546 -19.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7655 10.6968 -18.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5978 13.8523 -21.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8831 15.6408 -21.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7193 19.0444 -19.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9339 9.7094 -22.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 40 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 41 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 42 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 43 1 0 0 0 0
12 9 1 0 0 0 0
13 19 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
20 13 1 0 0 0 0
20 44 1 0 0 0 0
21 20 1 0 0 0 0
22 7 2 0 0 0 0
23 7 1 0 0 0 0
23 45 1 0 0 0 0
24 23 1 6 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
33 28 1 0 0 0 0
34 8 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
M END
> <act>
5
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL365298
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
> <name>
312281
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C(C)(C)C)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-48.06
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518515
OpenBabel01091714493D
41 43 0 0 0 0 0 0 0 0999 V2000
9.1990 12.7970 -21.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3290 11.8750 -20.5980 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8760 11.8660 -20.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5180 10.3700 -20.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3260 9.9870 -19.4940 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6630 10.6950 -19.7860 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4700 9.7210 -20.6550 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5610 8.5040 -20.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6850 8.4970 -19.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6940 9.3160 -19.9570 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7030 13.9570 -21.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3810 12.6920 -20.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0340 15.2140 -21.2030 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3700 13.9280 -23.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5050 17.0490 -19.6300 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1650 15.7560 -20.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1100 15.2040 -20.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8870 14.0330 -23.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0250 12.6150 -23.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8670 15.1050 -24.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5260 16.8220 -18.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4960 18.0630 -19.9610 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4760 18.2800 -21.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7870 8.9660 -20.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7600 8.9860 -21.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9130 8.5950 -20.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1020 8.2150 -20.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9450 8.5730 -18.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2160 7.3870 -17.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2480 7.3680 -16.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0100 8.5270 -15.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7390 9.7100 -16.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7120 9.7360 -17.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8154 10.2189 -18.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2180 10.9797 -18.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7710 10.1828 -21.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6122 13.8811 -21.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4947 17.3962 -19.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7170 9.2999 -18.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8908 15.6623 -21.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7263 18.9379 -19.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 6 0 0 0
5 34 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 35 1 0 0 0 0
7 36 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 39 1 0 0 0 0
11 1 1 0 0 0 0
11 37 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 40 1 0 0 0 0
14 11 1 0 0 0 0
15 38 1 6 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 14 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 15 1 0 0 0 0
22 41 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 1 0 0 0 0
28 26 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
33 28 1 0 0 0 0
M END
> <act>
330
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL459597
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)N(C)c3ccccc3)C(C)(C)C)NC
> <name>
518515
> <rdkit_smiles>
[H][C@]1(NC(=O)N(C)c2ccccc2)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)[C@H]21)C(C)(C)C
> <score>
-48.04
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312281
OpenBabel01091714493D
45 48 0 0 0 0 0 0 0 0999 V2000
8.7460 12.4910 -20.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9670 11.3980 -20.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5630 11.2980 -20.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0940 9.8600 -20.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4250 9.0650 -20.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3820 10.1030 -19.8750 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8100 9.7990 -20.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2530 9.3690 -21.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5120 13.4680 -21.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6380 12.6890 -19.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9050 14.8110 -21.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3450 13.0580 -22.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4010 17.1900 -20.7920 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9960 15.8070 -21.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8530 15.5910 -21.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8290 13.0590 -22.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9340 11.6550 -23.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1060 14.0490 -24.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1620 18.1810 -21.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6010 17.5830 -19.6250 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8300 16.6310 -18.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2760 10.2510 -21.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5680 9.0240 -19.4510 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9550 8.7270 -19.8180 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9850 7.4910 -20.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4480 7.0710 -20.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9690 6.5180 -19.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6880 7.4830 -18.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7610 8.4950 -18.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5450 9.3470 -17.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2550 9.1890 -16.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1890 8.1760 -16.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4030 7.3270 -17.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2980 8.4680 -21.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 7.6080 -20.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 6.6930 -19.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3510 6.6340 -20.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 7.4900 -21.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 8.4110 -21.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5007 9.7813 -19.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3331 10.0970 -18.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4456 13.4672 -21.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8329 14.9869 -20.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6121 17.5820 -19.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1896 8.6575 -18.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 40 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 41 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 42 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 43 1 0 0 0 0
12 9 1 0 0 0 0
13 19 1 6 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
20 13 1 0 0 0 0
20 44 1 0 0 0 0
21 20 1 0 0 0 0
22 7 2 0 0 0 0
23 7 1 0 0 0 0
23 45 1 0 0 0 0
24 23 1 1 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 28 1 0 0 0 0
33 32 2 0 0 0 0
34 8 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
M END
> <act>
5
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL365298
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
> <name>
312281
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C(C)(C)C)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-48.03
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.4140 13.7680 -21.9440 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2050 13.4200 -23.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6550 13.8800 -23.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4450 13.5310 -24.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8190 14.2360 -25.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3690 13.7760 -25.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5780 14.1240 -24.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8210 15.0900 -21.4620 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6890 12.7380 -20.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3310 17.4420 -20.8700 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9120 16.0810 -21.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7580 15.8780 -21.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6070 12.9000 -20.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9150 11.6390 -20.7880 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0520 18.4870 -21.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5710 17.7760 -19.6580 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7740 11.3060 -21.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9010 10.3870 -20.7770 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0020 9.5090 -20.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0610 10.5580 -19.8090 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4390 9.9570 -19.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 9.6120 -21.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8400 16.7720 -18.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0380 9.9750 -20.9600 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0090 9.3990 -18.8180 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3480 8.8140 -18.9100 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6450 8.3920 -21.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2290 7.3620 -19.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5810 6.5690 -18.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5990 6.4750 -17.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1400 7.8330 -16.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0260 8.9170 -17.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5430 10.1460 -17.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1690 10.2890 -15.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2820 9.2020 -15.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7680 7.9790 -15.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 8.2890 -19.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 7.0470 -19.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 5.9090 -20.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5630 6.0090 -21.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9180 7.2480 -21.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3388 13.7770 -22.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2518 10.9051 -20.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9290 10.9293 -18.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7580 15.2548 -21.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5740 17.7839 -19.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5242 9.3849 -17.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 6 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
7 2 1 0 0 0 0
8 1 1 0 0 0 0
8 45 1 0 0 0 0
9 1 1 0 0 0 0
10 15 1 6 0 0 0
11 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 2 0 0 0 0
14 9 1 0 0 0 0
16 10 1 0 0 0 0
16 46 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
18 43 1 1 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 14 1 0 0 0 0
20 44 1 1 0 0 0
21 20 1 0 0 0 0
22 18 1 0 0 0 0
23 16 1 0 0 0 0
24 21 2 0 0 0 0
25 21 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 22 1 0 0 0 0
28 26 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
32 26 1 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
35 34 1 0 0 0 0
36 31 1 0 0 0 0
36 35 2 0 0 0 0
37 27 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 27 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-48.03
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.3480 13.9010 -21.7990 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9900 13.6450 -23.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4490 14.1060 -23.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0910 13.8510 -24.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3310 14.6300 -25.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8730 14.1690 -25.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2300 14.4240 -24.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8050 15.1910 -21.2790 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7450 12.8040 -20.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3820 17.4930 -20.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9130 16.1650 -21.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7300 15.9720 -21.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7440 12.9200 -20.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9870 11.6940 -20.7410 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9800 18.6060 -21.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7660 17.7370 -19.1660 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7560 11.4080 -21.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 10.4390 -20.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1710 9.5160 -20.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2430 10.5520 -19.8640 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6160 9.9880 -20.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1520 16.6690 -18.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1120 10.0970 -21.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2890 9.3620 -19.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6230 8.8140 -19.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4870 7.3920 -19.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8830 6.7610 -20.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3590 6.5150 -18.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2200 7.7650 -17.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4190 8.8190 -18.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3300 9.9420 -17.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0390 10.0100 -16.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8450 8.9520 -15.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9340 7.8370 -16.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2532 13.9164 -21.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2069 10.8410 -18.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7647 15.3469 -21.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7510 17.7505 -19.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8849 9.2725 -18.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 6 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
7 2 1 0 0 0 0
8 1 1 0 0 0 0
8 37 1 0 0 0 0
9 1 1 0 0 0 0
10 15 1 6 0 0 0
11 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 2 0 0 0 0
14 9 1 0 0 0 0
16 10 1 0 0 0 0
16 38 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 14 1 0 0 0 0
20 36 1 1 0 0 0
21 20 1 0 0 0 0
22 16 1 0 0 0 0
23 21 2 0 0 0 0
24 21 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 29 1 0 0 0 0
34 33 2 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-47.88
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.6620 12.9260 -20.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9970 11.7550 -20.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8290 11.4640 -21.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 10.3360 -20.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3430 9.4720 -20.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3080 10.5410 -20.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7340 10.1220 -20.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2190 14.0920 -21.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6180 13.0400 -20.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5410 15.3450 -21.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9410 14.0510 -23.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8910 17.4950 -19.9770 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5590 16.2070 -20.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4070 15.9470 -20.9630 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4520 14.1320 -22.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4910 15.2350 -23.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5660 17.1820 -18.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8010 18.2920 -20.8110 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7240 15.2750 -25.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2120 15.1940 -25.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1750 14.0900 -24.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1520 18.5920 -22.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2690 10.3980 -21.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4130 9.4390 -19.4770 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7980 9.0310 -19.7250 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8070 7.6770 -20.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2520 7.1690 -20.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6830 6.7930 -19.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4020 7.9220 -18.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5330 8.9490 -18.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3120 9.9570 -17.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9590 9.9400 -16.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8330 8.9130 -15.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0520 7.9090 -16.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2001 10.6987 -19.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1330 14.0327 -21.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4759 15.5566 -20.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6583 17.7652 -20.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9787 9.2146 -18.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 35 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 36 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 37 1 0 0 0 0
11 8 1 0 0 0 0
12 17 1 1 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
18 12 1 0 0 0 0
18 38 1 0 0 0 0
20 19 1 0 0 0 0
20 16 1 0 0 0 0
21 19 1 0 0 0 0
21 15 1 0 0 0 0
22 18 1 0 0 0 0
23 7 2 0 0 0 0
24 7 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 29 1 0 0 0 0
34 33 2 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-47.71
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312281
OpenBabel01091714493D
45 48 0 0 0 0 0 0 0 0999 V2000
9.0980 12.7970 -20.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4340 11.6240 -20.7860 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2150 11.2920 -21.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5460 10.1920 -20.6950 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7870 9.3550 -20.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7960 10.4510 -19.9860 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1930 10.0020 -20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6080 9.4370 -21.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6000 13.9170 -21.6980 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0970 12.9480 -20.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9610 15.2040 -21.0980 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2380 13.8050 -23.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4910 17.1280 -19.6160 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1180 15.8050 -20.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0600 15.2810 -19.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7590 13.8960 -22.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8590 12.4610 -23.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7320 14.9430 -23.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5400 16.9840 -18.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 18.1370 -19.9800 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4400 18.2760 -21.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0440 9.9500 -19.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4950 9.6580 -21.6000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8530 9.2220 -21.9360 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9690 7.7170 -21.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3160 7.2450 -22.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2630 7.3360 -23.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7940 8.6990 -24.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1440 9.5650 -23.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7310 10.8070 -23.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9710 11.1810 -25.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6280 10.3140 -25.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0370 9.0800 -25.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 8.4350 -20.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1540 8.7180 -19.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 7.6980 -19.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 6.3950 -19.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 6.1110 -20.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0680 7.1270 -21.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 10.5520 -19.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7741 10.6785 -18.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5061 13.8490 -21.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8189 15.6299 -21.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7395 19.0326 -19.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8037 9.6995 -22.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 40 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 41 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 42 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 43 1 0 0 0 0
12 9 1 0 0 0 0
13 19 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
20 13 1 0 0 0 0
20 44 1 0 0 0 0
21 20 1 0 0 0 0
22 7 2 0 0 0 0
23 7 1 0 0 0 0
23 45 1 0 0 0 0
24 23 1 6 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
33 28 1 0 0 0 0
34 8 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
M END
> <act>
5
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL365298
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
> <name>
312281
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C(C)(C)C)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-47.68
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312281
OpenBabel01091714493D
45 48 0 0 0 0 0 0 0 0999 V2000
9.1890 12.8490 -21.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3810 11.8180 -20.7360 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0100 11.6210 -21.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4910 10.2990 -20.6260 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7990 9.5390 -20.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7270 10.6970 -19.8450 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1720 10.3080 -20.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7200 9.5730 -21.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7020 13.9310 -21.9820 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3080 12.9070 -20.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7320 15.2210 -21.2880 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6100 13.9930 -23.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6240 17.2540 -20.4140 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5940 15.9260 -21.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5460 15.4920 -21.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0420 14.3040 -22.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5790 12.6460 -23.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1150 15.0920 -24.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1390 17.0530 -18.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5150 18.1750 -21.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0210 18.3680 -22.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8740 10.9300 -20.7960 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6830 9.2700 -19.3370 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0880 8.8920 -19.5150 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2000 7.9260 -20.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5320 6.6100 -20.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4240 5.9520 -19.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7490 6.9050 -18.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5950 8.2680 -18.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9110 9.1040 -17.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3780 8.5790 -15.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5310 7.2120 -15.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2180 6.3790 -16.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7230 8.7840 -21.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8390 8.2050 -19.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 7.4030 -19.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 7.1770 -20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 7.7530 -21.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 8.5600 -21.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8307 10.4448 -19.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5968 10.9562 -18.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6721 13.7075 -22.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5828 15.5729 -20.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4562 17.7830 -21.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1127 8.7652 -18.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 40 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 41 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 42 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 43 1 0 0 0 0
12 9 1 0 0 0 0
13 19 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
20 13 1 0 0 0 0
20 44 1 0 0 0 0
21 20 1 0 0 0 0
22 7 2 0 0 0 0
23 7 1 0 0 0 0
23 45 1 0 0 0 0
24 23 1 1 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 28 1 0 0 0 0
33 32 2 0 0 0 0
34 8 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
M END
> <act>
5
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL365298
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
> <name>
312281
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C(C)(C)C)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-47.63
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312326
OpenBabel01091714493D
53 54 0 0 0 0 0 0 0 0999 V2000
9.8100 9.9290 -20.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4290 10.5050 -19.8590 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3700 9.5850 -20.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2060 10.5830 -20.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9170 11.7940 -21.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2860 11.7510 -20.6310 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2420 12.6810 -20.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6830 8.5920 -19.2240 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3400 9.1540 -19.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4450 10.1600 -21.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3400 8.4300 -17.8520 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5870 7.2470 -19.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4390 9.7960 -17.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7430 7.8440 -18.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5940 6.6110 -20.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3820 6.7520 -20.2440 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2880 5.4440 -20.8980 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0950 9.6330 -15.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9580 4.7850 -20.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3620 5.6240 -22.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8840 4.6050 -19.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3420 5.6030 -18.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2720 5.4410 -16.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7460 4.2760 -16.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2890 3.2760 -17.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3510 3.4400 -18.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6800 4.1150 -14.9440 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2580 5.0920 -23.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5280 6.3020 -22.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3430 12.5290 -20.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9430 13.9100 -21.6420 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8860 13.9640 -22.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1340 15.1050 -20.8170 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3700 13.0290 -23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9440 15.3960 -23.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1050 15.9480 -20.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0200 15.7170 -21.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3030 17.1780 -19.7530 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0010 16.8420 -18.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3960 18.2390 -20.2100 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2923 10.6430 -18.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2900 9.2691 -19.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7331 7.7532 -17.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1191 4.8055 -20.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9016 13.8711 -21.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3439 17.5224 -19.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8243 8.9658 -18.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5652 7.2690 -20.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3130 4.7910 -14.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8397 6.7107 -22.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0148 15.2925 -20.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5979 18.4625 -21.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5296 19.0713 -19.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 41 1 1 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 42 1 6 0 0 0
9 1 1 0 0 0 0
9 8 1 0 0 0 0
9 47 1 0 0 0 0
10 1 2 0 0 0 0
11 8 1 0 0 0 0
11 43 1 1 0 0 0
12 8 1 0 0 0 0
13 11 1 0 0 0 0
14 11 1 0 0 0 0
15 12 2 0 0 0 0
16 12 1 0 0 0 0
16 48 1 0 0 0 0
17 16 1 0 0 0 0
17 44 1 1 0 0 0
18 13 1 0 0 0 0
19 17 1 0 0 0 0
20 17 1 0 0 0 0
21 19 1 0 0 0 0
22 21 2 0 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
26 21 1 0 0 0 0
27 24 1 0 0 0 0
27 49 1 0 0 0 0
28 20 2 0 0 0 0
29 20 1 0 0 0 0
29 50 1 0 0 0 0
30 7 2 0 0 0 0
31 7 1 0 0 0 0
31 45 1 6 0 0 0
32 31 1 0 0 0 0
33 31 1 0 0 0 0
33 51 1 0 0 0 0
34 32 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 36 2 0 0 0 0
38 36 1 0 0 0 0
38 46 1 6 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
40 52 1 0 0 0 0
40 53 1 0 0 0 0
M END
> <act>
360
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363770
> <dude_id>
xiap
> <dude_smiles>
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
> <name>
312326
> <rdkit_smiles>
[H][C@@](C)(N)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]([H])(C(=O)N[C@@]([H])(Cc1ccc(O)cc1)C(=O)O)[C@@]([H])(C)CC)C(C)C
> <rdkit_smiles_template>
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
> <score>
-47.34
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
515657
OpenBabel01091714493D
46 50 0 0 0 0 0 0 0 0999 V2000
8.8750 15.1500 -20.8110 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4890 13.8730 -21.4150 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2570 13.7200 -22.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9390 12.6030 -23.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5000 12.6670 -24.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2180 11.7010 -25.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3650 10.6580 -25.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8200 10.5810 -24.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1260 11.5400 -23.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6010 11.3550 -21.9530 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5550 10.2670 -21.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9820 9.0560 -21.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4980 9.4030 -19.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6000 10.4390 -19.7830 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3010 11.5200 -20.6850 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6780 12.7970 -20.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1600 13.0550 -19.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8850 9.7850 -20.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3700 17.1770 -19.4850 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9730 15.8620 -20.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8430 15.4430 -19.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1820 17.1020 -17.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5270 18.2490 -20.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7080 18.3210 -21.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4670 10.1920 -21.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3880 8.7500 -19.5210 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6370 8.1140 -19.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3340 7.5220 -18.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3320 7.0230 -20.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2330 8.2840 -18.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8720 7.7400 -16.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6130 6.4360 -16.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7130 5.6750 -17.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0700 6.2190 -18.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2540 6.7010 -21.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9730 5.7010 -22.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7710 5.0210 -22.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8500 5.3420 -21.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1320 6.3400 -20.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4293 13.8073 -21.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3058 12.4087 -21.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6936 10.8499 -18.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4252 17.3873 -19.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7931 15.4885 -20.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7945 19.1390 -19.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9163 8.4211 -18.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 44 1 0 0 0 0
2 1 1 0 0 0 0
2 40 1 6 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 2 0 0 0 0
6 5 1 0 0 0 0
7 6 2 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
9 4 1 0 0 0 0
10 9 1 0 0 0 0
10 41 1 1 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
14 42 1 1 0 0 0
15 14 1 0 0 0 0
15 10 1 0 0 0 0
16 15 1 0 0 0 0
16 2 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 43 1 6 0 0 0
20 1 1 0 0 0 0
20 19 1 0 0 0 0
21 20 2 0 0 0 0
22 19 1 0 0 0 0
23 19 1 0 0 0 0
23 45 1 0 0 0 0
24 23 1 0 0 0 0
25 18 2 0 0 0 0
26 18 1 0 0 0 0
26 46 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 27 1 0 0 0 0
30 28 2 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
34 28 1 0 0 0 0
35 29 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 29 1 0 0 0 0
M END
> <act>
690
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL515848
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H]1Cc2ccccc2[C@H]3CCC[C@H](N3C1=O)C(=O)NC(c4ccccc4)c5ccccc5)NC
> <name>
515657
> <rdkit_smiles>
[H][C@]1(NC(=O)[C@@]([H])(C)NC)Cc2ccccc2[C@@]2([H])CCC[C@@]([H])(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
> <score>
-47.18
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518145
OpenBabel01091714493D
44 47 0 0 0 0 0 0 0 0999 V2000
8.9330 12.7660 -21.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1730 11.6580 -21.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9590 11.5140 -21.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1290 10.4150 -21.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2340 9.4460 -20.7860 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4210 10.3910 -20.4630 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6810 9.7260 -21.0420 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2270 8.3970 -21.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7180 8.6040 -21.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6470 9.4650 -19.9730 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5610 14.0020 -21.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9190 12.7710 -20.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0080 15.1910 -21.1270 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2330 13.9610 -23.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6520 17.0060 -19.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1900 15.7820 -20.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0840 15.3280 -20.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7510 13.9090 -23.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7650 12.7180 -23.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8540 15.2150 -24.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6380 16.7200 -17.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7480 18.1280 -19.7770 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7620 18.4020 -21.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3020 8.6870 -18.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1880 8.2010 -18.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2750 8.4250 -17.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2420 9.3690 -17.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1570 9.1230 -16.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1440 7.9500 -15.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1890 6.9530 -16.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2340 7.1710 -17.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2790 6.1850 -17.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2760 5.0290 -16.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2100 4.8140 -15.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1600 5.7480 -15.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0540 7.7500 -14.8230 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8940 8.8036 -19.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5375 10.5730 -19.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1671 10.3764 -21.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4690 14.0397 -21.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6736 17.2652 -19.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5487 9.8577 -20.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9060 15.5596 -21.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0590 18.9568 -19.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 1 0 0 0
5 37 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 38 1 0 0 0 0
7 39 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 42 1 0 0 0 0
11 1 1 0 0 0 0
11 40 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 43 1 0 0 0 0
14 11 1 0 0 0 0
15 41 1 6 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 14 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 15 1 0 0 0 0
22 44 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 26 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
35 30 1 0 0 0 0
36 29 1 0 0 0 0
M END
> <act>
210
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL458540
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)c3ccc(c4c3cccc4)F)C(C)(C)C)NC
> <name>
518145
> <rdkit_smiles>
[H][C@]1(NC(=O)c2ccc(F)c3ccccc23)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(F)c4ccccc34)[C@H]21)C(C)(C)C
> <score>
-47.18
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312409
OpenBabel01091714493D
52 53 0 0 0 0 0 0 0 0999 V2000
9.8480 9.9270 -19.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3690 10.1810 -19.7890 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7090 9.1060 -20.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3900 9.8330 -20.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 11.2100 -21.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1190 11.4210 -20.5410 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8590 12.5460 -20.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9470 9.0150 -20.4910 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5090 9.2630 -20.6230 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4440 10.3190 -18.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2090 7.5080 -20.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6760 9.6610 -21.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9150 6.9280 -19.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0540 10.2680 -22.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0170 9.5640 -21.7300 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7250 10.1910 -22.8480 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8820 4.8400 -17.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1770 5.4210 -19.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1280 10.6030 -22.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8320 9.2110 -23.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6690 11.6520 -23.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4430 12.9920 -23.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9370 13.9560 -23.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6620 13.5780 -25.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8870 12.2340 -25.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3950 11.2750 -24.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1490 14.5240 -25.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3360 9.4780 -25.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4130 8.1510 -23.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8350 12.5960 -19.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4750 13.7410 -21.3220 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1670 13.6560 -22.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8930 14.9680 -20.6390 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4290 14.5460 -23.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6160 14.1310 -22.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9750 15.8930 -20.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8030 15.7080 -20.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4040 17.1540 -19.5890 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3760 16.9300 -18.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4870 18.2460 -19.9400 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9738 10.2053 -18.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3066 9.4415 -19.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1703 11.0810 -23.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3842 13.7535 -21.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4252 17.4183 -19.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0256 8.9447 -21.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5210 9.0715 -21.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9964 15.4319 -25.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7941 7.9457 -22.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8441 15.1172 -20.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5061 18.3949 -20.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7779 19.1003 -19.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 41 1 1 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 42 1 1 0 0 0
9 1 1 0 0 0 0
9 8 1 0 0 0 0
9 46 1 0 0 0 0
10 1 2 0 0 0 0
11 8 1 0 0 0 0
12 8 1 0 0 0 0
13 11 1 0 0 0 0
14 12 2 0 0 0 0
15 12 1 0 0 0 0
15 47 1 0 0 0 0
16 15 1 0 0 0 0
16 43 1 6 0 0 0
18 17 1 0 0 0 0
18 13 1 0 0 0 0
19 16 1 0 0 0 0
20 16 1 0 0 0 0
21 19 1 0 0 0 0
22 21 2 0 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
26 21 1 0 0 0 0
27 24 1 0 0 0 0
27 48 1 0 0 0 0
28 20 2 0 0 0 0
29 20 1 0 0 0 0
29 49 1 0 0 0 0
30 7 2 0 0 0 0
31 7 1 0 0 0 0
31 44 1 6 0 0 0
32 31 1 0 0 0 0
33 31 1 0 0 0 0
33 50 1 0 0 0 0
34 32 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 36 2 0 0 0 0
38 36 1 0 0 0 0
38 45 1 6 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
40 51 1 0 0 0 0
40 52 1 0 0 0 0
M END
> <act>
900
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL186819
> <dude_id>
xiap
> <dude_smiles>
CCCC[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
> <name>
312409
> <rdkit_smiles>
[H][C@@](C)(N)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@@]([H])(CCCC)C(=O)N[C@@]([H])(Cc1ccc(O)cc1)C(=O)O)C(C)C
> <rdkit_smiles_template>
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
> <score>
-47.16
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.4440 13.8920 -21.5470 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0530 13.6650 -22.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5780 13.7300 -22.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1880 13.5030 -24.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6900 14.5860 -25.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1650 14.5210 -25.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5560 14.7490 -23.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8460 15.2090 -21.0460 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9330 12.8250 -20.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4470 17.2450 -19.7000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0340 15.8910 -20.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9700 15.4130 -19.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9480 13.0010 -19.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2430 11.6740 -20.4680 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5220 17.2100 -18.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4600 18.2500 -20.1180 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0030 11.3280 -21.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9650 9.7800 -21.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5430 9.4540 -19.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6050 10.5550 -19.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9670 10.0290 -19.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3880 18.2850 -21.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5930 10.5490 -20.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4920 8.9830 -19.2920 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8160 8.4720 -19.6530 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6670 7.4470 -20.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9660 6.2170 -20.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9510 5.5310 -19.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5210 6.5020 -18.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4610 7.8660 -18.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0030 8.7180 -17.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6020 8.2100 -16.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6610 6.8420 -16.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1220 5.9920 -17.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3473 13.8451 -21.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6383 10.8798 -18.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7097 15.5959 -21.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7397 19.1668 -19.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9849 8.5616 -18.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 6 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
7 2 1 0 0 0 0
8 1 1 0 0 0 0
8 37 1 0 0 0 0
9 1 1 0 0 0 0
10 15 1 1 0 0 0
11 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 2 0 0 0 0
14 9 1 0 0 0 0
16 10 1 0 0 0 0
16 38 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 14 1 0 0 0 0
20 36 1 1 0 0 0
21 20 1 0 0 0 0
22 16 1 0 0 0 0
23 21 2 0 0 0 0
24 21 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 29 1 0 0 0 0
34 33 2 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-47.16
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
10.0850 9.3410 -20.5130 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5110 9.0290 -20.3980 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6890 7.8020 -19.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1560 7.3630 -19.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4240 6.7880 -20.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9580 7.7460 -22.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0770 8.7720 -21.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6820 9.6150 -22.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1680 9.4350 -24.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0550 8.4060 -24.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4470 7.5670 -23.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0250 10.4560 -19.7180 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4930 10.1360 -19.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1410 10.5920 -18.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6280 12.7260 -20.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8270 11.6430 -20.5710 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6130 11.4460 -21.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0450 10.0570 -21.0200 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5490 9.3970 -22.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3030 13.8720 -21.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6100 12.7780 -19.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0170 8.1590 -22.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2810 9.3130 -20.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7920 15.1240 -20.9480 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9790 13.6430 -22.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9230 7.9820 -21.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3830 6.7210 -21.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 5.6370 -21.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 5.8110 -22.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5630 7.0700 -22.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4960 17.1330 -19.5360 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9930 15.8450 -20.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 15.4590 -19.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4940 13.5570 -22.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1690 13.3290 -24.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8400 14.4920 -24.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3250 14.5770 -25.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6490 14.8060 -23.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4670 17.0280 -18.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6360 18.2430 -19.9680 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6640 18.3440 -21.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6475 10.6104 -18.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1999 10.0995 -20.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2136 13.9330 -21.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5585 8.9703 -21.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7034 15.4380 -21.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9756 19.1143 -19.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 45 1 0 0 0 0
2 1 1 6 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 2 0 0 0 0
7 2 1 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 9 1 0 0 0 0
11 10 2 0 0 0 0
11 6 1 0 0 0 0
12 42 1 1 0 0 0
13 12 1 0 0 0 0
13 1 1 0 0 0 0
14 13 2 0 0 0 0
16 12 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
18 43 1 1 0 0 0
19 18 1 0 0 0 0
20 15 1 0 0 0 0
20 44 1 6 0 0 0
21 15 2 0 0 0 0
22 19 1 0 0 0 0
23 18 1 0 0 0 0
23 12 1 0 0 0 0
24 20 1 0 0 0 0
24 46 1 0 0 0 0
25 20 1 0 0 0 0
26 22 2 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 22 1 0 0 0 0
31 39 1 1 0 0 0
32 24 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 25 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
38 25 1 0 0 0 0
40 31 1 0 0 0 0
40 47 1 0 0 0 0
41 40 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@](NC(=O)C(C)NC)(C(=O)N1C[C@]([H])(Oc2ccccc2)C[C@@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-46.97
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312211
OpenBabel01091714493D
52 53 0 0 0 0 0 0 0 0999 V2000
8.6240 12.4670 -20.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8190 11.3890 -20.4270 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 11.2440 -21.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0300 9.8850 -20.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2690 9.0860 -20.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9560 10.1430 -19.6530 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4100 9.8020 -19.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3550 13.6750 -21.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5660 12.4650 -19.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8130 14.8810 -20.5130 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1040 13.5330 -22.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4100 17.1030 -19.5050 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9380 15.8620 -20.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7710 15.7480 -20.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8300 14.7590 -23.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6050 13.4250 -22.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2950 16.8970 -17.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5790 18.2460 -19.9090 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2720 10.5510 -19.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7530 8.6630 -18.8170 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1670 8.3320 -18.6210 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3260 7.5110 -17.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6610 7.5270 -19.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8010 7.1650 -17.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6170 8.4550 -17.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9590 6.3450 -15.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8240 7.6010 -20.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8130 6.7280 -20.4700 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2930 5.9460 -21.6120 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4780 4.6560 -21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1370 6.7530 -22.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9930 3.6460 -20.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4600 3.5960 -19.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9310 2.6720 -18.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9400 1.7910 -18.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4730 1.8420 -20.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9950 2.7670 -21.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4050 0.8810 -18.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1160 7.0270 -23.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0330 7.1330 -23.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5134 10.2121 -18.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2753 13.7533 -21.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4594 17.3013 -19.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7527 9.2595 -18.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3542 5.6968 -21.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7602 14.9745 -20.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6560 18.3830 -20.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8983 19.0859 -19.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0540 8.0542 -18.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8693 6.6693 -20.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0443 0.8472 -17.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2806 6.9228 -22.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 41 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 42 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 46 1 0 0 0 0
11 8 1 0 0 0 0
12 43 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 7 2 0 0 0 0
20 7 1 0 0 0 0
20 49 1 0 0 0 0
21 20 1 0 0 0 0
21 44 1 1 0 0 0
22 21 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 24 1 0 0 0 0
26 24 1 0 0 0 0
27 23 2 0 0 0 0
28 23 1 0 0 0 0
28 50 1 0 0 0 0
29 28 1 0 0 0 0
29 45 1 1 0 0 0
30 29 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
37 32 1 0 0 0 0
38 35 1 0 0 0 0
38 51 1 0 0 0 0
39 31 2 0 0 0 0
40 31 1 0 0 0 0
40 52 1 0 0 0 0
M END
> <act>
280
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL186839
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)N
> <name>
312211
> <rdkit_smiles>
[H][C@@](Cc1ccc(O)cc1)(NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(C)N)C(C)C)C(=O)O
> <rdkit_smiles_template>
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
> <score>
-46.94
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
303244
OpenBabel01091714493D
40 42 0 0 0 0 0 0 0 0999 V2000
8.8120 12.6530 -20.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0620 11.5340 -20.5220 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8650 11.3110 -21.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3280 9.9300 -20.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6260 9.2040 -20.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3010 10.3140 -19.7310 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7780 10.0510 -19.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4390 13.8260 -21.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7880 12.7160 -19.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8680 15.0690 -20.7230 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1310 13.6950 -22.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3990 17.2900 -19.7390 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9590 16.0110 -20.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7850 15.8300 -20.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7510 14.8860 -23.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6460 13.6690 -22.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3680 17.1110 -18.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4920 18.3790 -20.1220 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5790 10.8340 -20.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2100 8.9460 -18.9560 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6470 8.6910 -18.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9000 7.8780 -17.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1350 7.9300 -20.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0910 8.0190 -16.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3220 7.2730 -15.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3630 6.3860 -15.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1720 6.2450 -15.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9380 6.9940 -17.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4380 8.0870 -20.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8850 7.3890 -21.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0310 6.5340 -22.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7290 6.3770 -21.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2820 7.0720 -20.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9054 10.3833 -18.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3485 13.8435 -21.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4224 17.5360 -20.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8203 15.2156 -20.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5127 18.4984 -21.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7902 19.2442 -19.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5602 8.3100 -18.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 34 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 35 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 37 1 0 0 0 0
11 8 1 0 0 0 0
12 36 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 7 2 0 0 0 0
20 7 1 0 0 0 0
20 40 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 21 1 0 0 0 0
24 22 2 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 22 1 0 0 0 0
28 27 2 0 0 0 0
29 23 2 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
33 23 1 0 0 0 0
M END
> <act>
28
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL180204
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC(c2ccccc2)c3ccccc3)N
> <name>
303244
> <rdkit_smiles>
[H][C@@](NC(=O)[C@@]([H])(C)N)(C(=O)N1CCC[C@]1([H])C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
> <rdkit_smiles_template>
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
> <score>
-46.93
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518406
OpenBabel01091714493D
42 45 0 0 0 0 0 0 0 0999 V2000
8.8380 12.6910 -20.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0800 11.5780 -20.6770 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9330 11.3660 -21.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0450 10.3300 -20.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1000 9.4050 -20.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2650 10.3750 -19.8560 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5630 9.6640 -20.2770 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1530 8.2860 -20.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6740 8.4660 -21.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4410 9.4950 -19.1170 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5340 13.8570 -21.5280 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7650 12.7550 -19.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9300 15.1040 -20.8680 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3110 13.7020 -22.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8110 13.6660 -22.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8970 12.3990 -23.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0020 14.8850 -23.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4560 17.0490 -19.4160 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0480 15.7660 -20.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9270 15.3300 -19.9420 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3230 16.8890 -17.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5860 18.1410 -19.8710 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7130 18.2940 -21.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6260 8.8690 -19.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9670 8.4450 -20.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5080 8.6980 -18.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0450 9.6800 -17.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7950 9.1380 -16.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7970 7.7900 -16.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9900 7.4270 -17.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8040 6.0860 -17.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4150 5.1130 -17.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2100 5.4700 -15.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4080 6.7970 -15.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6910 8.8337 -19.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2983 10.6468 -18.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1095 10.2499 -21.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4557 13.8832 -21.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5004 17.2823 -19.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1653 9.8388 -18.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8403 15.4583 -20.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8621 19.0093 -19.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 1 0 0 0
5 35 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 36 1 0 0 0 0
7 37 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 40 1 0 0 0 0
11 1 1 0 0 0 0
11 38 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 41 1 0 0 0 0
14 11 1 0 0 0 0
15 14 1 0 0 0 0
16 14 1 0 0 0 0
17 14 1 0 0 0 0
18 39 1 6 0 0 0
19 13 1 0 0 0 0
19 18 1 0 0 0 0
20 19 2 0 0 0 0
21 18 1 0 0 0 0
22 18 1 0 0 0 0
22 42 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 26 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 29 1 0 0 0 0
34 33 2 0 0 0 0
M END
> <act>
640
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL517406
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)c3coc4c3cccc4)C(C)(C)C)NC
> <name>
518406
> <rdkit_smiles>
[H][C@]1(NC(=O)c2coc3ccccc23)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3coc4ccccc34)[C@H]21)C(C)(C)C
> <score>
-46.8
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
570387
OpenBabel01091714493D
47 50 0 0 0 0 0 0 0 0999 V2000
8.7840 15.3670 -21.2250 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3200 14.1900 -21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2500 13.9560 -23.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7270 12.8730 -24.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0050 11.4760 -23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0530 10.9970 -22.5020 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4530 9.5520 -22.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8120 9.4250 -20.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2800 10.7400 -20.1460 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2290 11.7320 -21.2430 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2530 13.0340 -21.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2080 13.3470 -19.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6870 10.6000 -19.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6270 13.5480 -22.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3740 17.3700 -19.8340 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8960 16.1600 -20.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7120 15.9010 -20.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9680 17.2420 -18.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7680 18.5800 -20.4060 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5990 15.9810 -17.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1590 18.7030 -21.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5720 13.3090 -23.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8590 12.9270 -23.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4350 11.5550 -19.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1150 9.4140 -19.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4830 9.2770 -18.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5280 8.1920 -17.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4050 8.9180 -19.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4440 8.2630 -16.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4850 7.2680 -15.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6090 6.2020 -15.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6920 6.1300 -16.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6490 7.1270 -17.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7290 9.3150 -19.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5750 8.9860 -20.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0970 8.2590 -21.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7730 7.8610 -21.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9280 8.1870 -20.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3097 14.3369 -22.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3185 14.8879 -23.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 11.1249 -22.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6525 11.0372 -19.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4694 17.4393 -19.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7450 15.5778 -21.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0918 19.3986 -19.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4583 12.7754 -24.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5078 8.6390 -19.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 44 1 0 0 0 0
2 1 1 0 0 0 0
2 3 1 6 0 0 0
2 39 1 0 0 0 0
3 40 1 6 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 41 1 6 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 42 1 1 0 0 0
10 9 1 0 0 0 0
10 6 1 0 0 0 0
11 2 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 1 0 0 0 0
14 3 1 0 0 0 0
15 43 1 6 0 0 0
16 1 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 15 1 0 0 0 0
19 15 1 0 0 0 0
19 45 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 14 1 0 0 0 0
23 22 1 0 0 0 0
23 46 1 0 0 0 0
24 13 2 0 0 0 0
25 13 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 26 1 0 0 0 0
29 27 2 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
33 27 1 0 0 0 0
34 28 2 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
37 36 1 0 0 0 0
38 37 2 0 0 0 0
38 28 1 0 0 0 0
M END
> <act>
100
> <act_rel>
=
> <act_type>
IC50
> <chembl_id>
CHEMBL575805
> <dude_id>
xiap
> <dude_smiles>
CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCO)NC
> <name>
570387
> <rdkit_smiles>
[H][C@]12CC[C@@]([H])(C(=O)NC(c3ccccc3)c3ccccc3)N1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(CC)NC)[C@@]([H])(CCO)CC2
> <rdkit_smiles_template>
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CCO
> <score>
-46.64
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312101
OpenBabel01091714493D
55 57 0 0 0 0 0 0 0 0999 V2000
8.9570 12.5830 -20.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2410 11.4420 -20.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9850 11.2150 -21.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3050 10.1010 -20.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5200 9.1820 -20.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5740 10.2010 -19.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9480 9.7300 -20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4830 13.7830 -21.3150 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9840 12.6440 -19.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9240 15.0080 -20.6420 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0680 13.7390 -22.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4680 17.1620 -19.5150 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0150 15.9020 -20.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8320 15.6950 -20.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5860 14.9580 -23.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5950 13.7550 -22.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5620 16.9100 -18.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5010 18.2370 -19.7720 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8050 10.5380 -20.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2260 8.4120 -20.2890 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5620 7.9540 -20.6770 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8750 6.6350 -19.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6070 7.7460 -22.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3120 6.9160 -18.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6480 7.1240 -18.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0480 7.3820 -16.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1110 7.4330 -15.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7740 7.2250 -16.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3740 6.9710 -17.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6040 7.4200 -22.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7650 7.9210 -22.8380 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8080 7.7190 -24.2890 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2410 9.0190 -24.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7960 6.6290 -24.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0610 9.9510 -25.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8000 10.8450 -24.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7180 11.7010 -24.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8940 11.6610 -25.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1590 10.7630 -26.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2440 9.9130 -26.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8300 12.5010 -25.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4230 5.6220 -25.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9670 6.7520 -24.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5800 10.3415 -18.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3846 13.7713 -21.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4551 17.4574 -19.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3073 8.7101 -20.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8101 7.4298 -24.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8845 15.1775 -20.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4383 18.4050 -20.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8076 19.0894 -19.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5304 7.7563 -20.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5800 8.1840 -22.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6518 13.1071 -24.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2534 7.5251 -23.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 44 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 45 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 49 1 0 0 0 0
11 8 1 0 0 0 0
12 46 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 7 2 0 0 0 0
20 7 1 0 0 0 0
20 52 1 0 0 0 0
21 20 1 0 0 0 0
21 47 1 1 0 0 0
22 21 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 24 1 0 0 0 0
29 28 2 0 0 0 0
30 23 2 0 0 0 0
31 23 1 0 0 0 0
31 53 1 0 0 0 0
32 31 1 0 0 0 0
32 48 1 6 0 0 0
33 32 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 35 2 0 0 0 0
37 36 1 0 0 0 0
38 37 2 0 0 0 0
39 38 1 0 0 0 0
40 39 2 0 0 0 0
40 35 1 0 0 0 0
41 38 1 0 0 0 0
41 54 1 0 0 0 0
42 34 2 0 0 0 0
43 34 1 0 0 0 0
43 55 1 0 0 0 0
M END
> <act>
60
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL189145
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)O)N
> <name>
312101
> <rdkit_smiles>
[H][C@@](Cc1ccc(O)cc1)(NC(=O)[C@]([H])(Cc1ccccc1)NC(=O)[C@@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(C)N)C(C)C)C(=O)O
> <rdkit_smiles_template>
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
> <score>
-46.55
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518220
OpenBabel01091714493D
39 41 0 0 0 0 0 0 0 0999 V2000
8.9480 12.7050 -20.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2170 11.5790 -21.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0650 11.3930 -21.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2110 10.2930 -21.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2950 9.3570 -20.6940 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4400 10.3330 -20.3120 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7490 9.6820 -20.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3670 8.3310 -21.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 8.5010 -21.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6440 9.4640 -19.6490 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6060 13.9150 -21.7700 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8820 12.7440 -20.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9800 15.1290 -21.0410 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3720 13.8590 -23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4750 16.9710 -19.4680 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0910 15.7220 -20.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9820 15.2500 -20.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8760 13.8430 -22.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9810 12.5910 -23.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0240 15.0880 -23.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3650 16.7170 -17.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5740 18.0670 -19.8470 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6810 18.3120 -21.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2430 8.7010 -18.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1390 8.1930 -18.6250 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1470 8.4810 -17.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1180 9.4310 -17.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9580 9.2200 -16.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8400 8.0700 -15.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8800 7.1240 -15.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0300 7.3250 -16.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9094 8.7254 -19.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4787 10.5401 -19.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2723 10.3267 -21.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5248 13.9269 -21.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5106 17.2446 -19.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5385 9.8751 -19.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8803 15.5119 -21.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8342 18.9122 -19.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 1 0 0 0
5 32 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 33 1 0 0 0 0
7 34 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 37 1 0 0 0 0
11 1 1 0 0 0 0
11 35 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 38 1 0 0 0 0
14 11 1 0 0 0 0
15 36 1 6 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 14 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 15 1 0 0 0 0
22 39 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 26 1 0 0 0 0
31 30 2 0 0 0 0
M END
> <act>
500
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL456418
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)c3ccccc3)C(C)(C)C)NC
> <name>
518220
> <rdkit_smiles>
[H][C@]1(NC(=O)c2ccccc2)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccccc3)[C@H]21)C(C)(C)C
> <score>
-46.51
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
303269
OpenBabel01091714493D
41 43 0 0 0 0 0 0 0 0999 V2000
8.7220 12.7750 -20.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9220 11.6950 -20.4210 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6140 11.6470 -21.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0690 10.2330 -20.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3730 9.4180 -20.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2090 10.3490 -19.8950 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6770 10.0320 -20.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6930 13.8360 -21.3880 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4640 12.8920 -19.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0200 15.1360 -20.7950 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7180 13.4980 -22.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3770 17.2560 -19.6950 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0390 15.9200 -20.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8850 15.5510 -20.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1360 12.4410 -23.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0550 14.7600 -23.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6240 16.1710 -17.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9150 17.2810 -18.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6960 18.3220 -20.4420 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3370 10.5570 -20.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2570 9.1650 -19.1700 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6830 8.8570 -19.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2340 8.4750 -17.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8680 7.7100 -20.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7480 9.4470 -17.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2520 9.0970 -15.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2440 7.7740 -15.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7300 6.8010 -16.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2200 7.1520 -17.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0240 7.6170 -21.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1940 6.5650 -21.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2070 5.6070 -22.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0500 5.7000 -21.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8820 6.7490 -20.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9627 10.2458 -18.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6886 13.8783 -21.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4646 17.4146 -19.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9566 15.4365 -20.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0036 18.3057 -21.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9240 19.2261 -20.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7211 8.7381 -18.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 35 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 36 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 38 1 0 0 0 0
11 8 1 0 0 0 0
12 37 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
18 17 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 7 2 0 0 0 0
21 7 1 0 0 0 0
21 41 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 22 1 0 0 0 0
25 23 2 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 23 1 0 0 0 0
29 28 2 0 0 0 0
30 24 2 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
34 24 1 0 0 0 0
M END
> <act>
24
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL181479
> <dude_id>
xiap
> <dude_smiles>
CC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC(c2ccccc2)c3ccccc3)N
> <name>
303269
> <rdkit_smiles>
[H][C@@](NC(=O)[C@]([H])(N)CC)(C(=O)N1CCC[C@]1([H])C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
> <rdkit_smiles_template>
CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
> <score>
-46.44
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.4440 12.8610 -20.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0610 11.5700 -20.4490 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1830 10.9760 -21.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5680 9.7550 -20.7570 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8240 9.2140 -20.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4470 10.5070 -19.5200 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9490 10.3800 -19.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0470 8.8110 -21.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9610 13.8440 -21.4200 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1780 13.2310 -19.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5140 15.1690 -21.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4210 13.3910 -22.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2570 17.5690 -20.5900 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6870 16.2060 -20.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4860 16.0410 -20.9100 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8840 13.7900 -23.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3450 13.3370 -24.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4780 14.0050 -25.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0150 13.6060 -25.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5540 14.0590 -23.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7660 18.5670 -21.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8140 18.0050 -19.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2850 17.0470 -18.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6400 11.1260 -20.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5220 9.4370 -18.7000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9810 9.3140 -18.6550 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3960 8.7680 -17.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9180 7.3140 -17.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7780 6.4920 -18.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8010 7.1000 -19.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4340 8.4090 -19.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4740 8.9240 -21.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8800 8.1320 -22.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2460 6.8180 -21.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2060 6.3050 -20.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7200 8.5290 -21.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0670 8.6010 -20.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7180 8.3150 -20.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 7.9570 -21.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 7.8840 -22.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0140 8.1750 -22.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 9.9758 -20.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0984 10.7239 -18.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8623 13.8920 -21.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4893 15.3025 -21.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7952 18.0491 -19.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9601 8.8310 -18.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 1 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 21 1 6 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 12 1 0 0 0 0
22 13 1 0 0 0 0
22 46 1 0 0 0 0
23 22 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
35 30 1 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-46.36
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518516
OpenBabel01091714493D
42 44 0 0 0 0 0 0 0 0999 V2000
9.1250 12.7260 -20.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4880 11.5400 -20.7410 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2230 11.2030 -21.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5960 10.0870 -20.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8430 9.2830 -20.1050 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9430 10.3710 -19.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2070 9.7930 -20.6380 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8470 8.3760 -21.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3000 8.3980 -21.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2970 9.7260 -19.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5400 13.8460 -21.6370 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1670 12.8920 -20.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9210 15.1320 -21.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0760 13.7590 -23.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5250 17.0320 -19.5160 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1340 15.7080 -20.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1090 15.1600 -19.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6010 13.8810 -23.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6790 12.4140 -23.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4840 14.8950 -23.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6890 16.8740 -18.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4780 18.0250 -19.7940 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3180 18.1770 -21.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1450 9.0070 -18.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1040 8.4140 -18.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1470 8.9450 -17.6320 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0740 10.0700 -17.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3020 7.8050 -16.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8410 7.9160 -15.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9930 6.7900 -14.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6070 5.5510 -15.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0700 5.4380 -16.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9110 6.5620 -17.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7560 4.4510 -14.4860 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6581 8.6801 -19.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1427 10.6553 -18.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5415 10.4252 -21.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4435 13.7595 -21.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4759 17.3688 -19.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1398 10.2063 -19.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7523 15.5760 -21.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7430 18.9214 -19.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 1 0 0 0
5 35 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 36 1 0 0 0 0
7 37 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 40 1 0 0 0 0
11 1 1 0 0 0 0
11 38 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 41 1 0 0 0 0
14 11 1 0 0 0 0
15 39 1 6 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 14 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 15 1 0 0 0 0
22 42 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 1 0 0 0 0
28 26 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
33 28 1 0 0 0 0
34 31 1 0 0 0 0
M END
> <act>
580
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL517556
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)N(C)c3ccc(cc3)F)C(C)(C)C)NC
> <name>
518516
> <rdkit_smiles>
[H][C@]1(NC(=O)N(C)c2ccc(F)cc2)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[C@H]21)C(C)(C)C
> <score>
-46.35
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312185
OpenBabel01091714493D
49 50 0 0 0 0 0 0 0 0999 V2000
8.2590 13.7210 -21.2280 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8610 12.5080 -20.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9870 12.5560 -20.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1460 11.3690 -20.4710 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7750 11.1700 -20.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6520 9.6420 -21.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4680 9.0870 -19.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6080 10.1170 -19.8530 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8430 9.6230 -20.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8210 14.9340 -20.6280 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5800 13.6980 -22.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5880 17.0710 -19.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0100 15.8250 -20.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8160 15.6220 -19.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9700 14.9290 -23.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0970 13.7080 -22.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2690 17.0950 -17.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0020 18.2540 -20.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0160 9.8810 -21.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7570 8.8920 -19.8900 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9570 8.4110 -20.5770 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2010 8.9750 -19.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9950 6.9040 -20.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2290 8.5210 -18.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6170 9.2830 -17.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6420 8.8660 -16.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2790 7.6870 -15.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8890 6.9240 -16.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8610 7.3390 -18.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1070 6.2940 -19.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0160 6.2380 -21.1000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0530 4.7730 -21.0510 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7740 4.2390 -22.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7890 4.3300 -19.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8120 2.7110 -22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0270 4.6890 -23.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2220 3.6420 -18.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9500 4.6600 -19.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1682 13.7122 -21.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8590 10.2719 -18.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6788 17.0783 -19.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9367 8.7432 -21.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0254 4.3812 -21.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7909 15.0986 -20.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2148 18.2379 -21.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3938 19.0981 -19.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6170 8.6820 -18.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7366 6.7343 -21.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3854 5.1884 -20.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 1 0 0 0
2 1 1 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
8 4 1 0 0 0 0
8 40 1 1 0 0 0
9 8 1 0 0 0 0
10 1 1 0 0 0 0
10 44 1 0 0 0 0
11 1 1 0 0 0 0
12 41 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 9 2 0 0 0 0
20 9 1 0 0 0 0
20 47 1 0 0 0 0
21 20 1 0 0 0 0
21 42 1 6 0 0 0
22 21 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 23 2 0 0 0 0
31 23 1 0 0 0 0
31 48 1 0 0 0 0
32 31 1 0 0 0 0
32 43 1 1 0 0 0
33 32 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 33 1 0 0 0 0
37 34 2 0 0 0 0
38 34 1 0 0 0 0
38 49 1 0 0 0 0
M END
> <act>
900
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL189202
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O)N
> <name>
312185
> <rdkit_smiles>
[H][C@@](Cc1ccccc1)(NC(=O)[C@@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(C)N)C(C)C)C(=O)N[C@]([H])(C(=O)O)C(C)C
> <rdkit_smiles_template>
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
> <score>
-46.2
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312286
OpenBabel01091714493D
53 55 0 0 0 0 0 0 0 0999 V2000
8.9950 12.6150 -20.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3030 11.4590 -20.5880 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0220 10.9680 -21.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6180 9.5540 -21.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5020 10.1320 -19.9870 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9290 9.6520 -20.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4340 13.7970 -21.3860 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0680 12.7030 -20.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9010 15.0370 -20.7610 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9040 13.7510 -22.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4920 17.1930 -19.6190 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0110 15.9170 -20.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8230 15.6830 -20.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3350 14.9500 -23.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4330 13.7980 -22.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7120 16.9580 -18.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 18.2460 -19.8070 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8380 10.4260 -19.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1950 8.3640 -20.3400 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5820 7.8980 -20.3990 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6420 6.4210 -20.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1080 8.0620 -21.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1160 6.2570 -18.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9780 6.3480 -17.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4960 6.1980 -16.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1510 5.9560 -16.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2890 5.8660 -17.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7700 6.0210 -18.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3950 8.5230 -22.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3720 7.6970 -22.0940 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8830 7.8560 -23.4580 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3920 8.1050 -23.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6050 6.6040 -24.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6520 9.5510 -23.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7800 9.9400 -21.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0180 11.2650 -21.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1290 12.2060 -22.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0010 11.8120 -23.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7680 10.4860 -24.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3620 13.5090 -22.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9170 6.6570 -25.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0700 5.5370 -23.8820 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3350 13.7617 -21.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4388 17.5044 -20.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1967 8.4897 -19.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3848 8.7107 -23.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8653 15.2273 -20.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3386 18.4023 -20.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8103 19.1092 -19.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4569 7.7363 -20.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9519 7.3236 -21.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4482 13.7738 -21.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5988 5.4967 -23.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 2 1 0 0 0 0
5 6 1 6 0 0 0
7 1 1 0 0 0 0
7 43 1 1 0 0 0
8 1 2 0 0 0 0
9 7 1 0 0 0 0
9 47 1 0 0 0 0
10 7 1 0 0 0 0
11 44 1 6 0 0 0
12 9 1 0 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
14 10 1 0 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
17 11 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 6 2 0 0 0 0
19 6 1 0 0 0 0
19 50 1 0 0 0 0
20 19 1 0 0 0 0
20 45 1 1 0 0 0
21 20 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
28 23 1 0 0 0 0
29 22 2 0 0 0 0
30 22 1 0 0 0 0
30 51 1 0 0 0 0
31 30 1 0 0 0 0
31 46 1 6 0 0 0
32 31 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 34 1 0 0 0 0
39 38 2 0 0 0 0
40 37 1 0 0 0 0
40 52 1 0 0 0 0
41 33 2 0 0 0 0
42 33 1 0 0 0 0
42 53 1 0 0 0 0
M END
> <act>
120
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL186755
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)O)N
> <name>
312286
> <rdkit_smiles>
[H][C@@](Cc1ccc(O)cc1)(NC(=O)[C@]([H])(Cc1ccccc1)NC(=O)C1CCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(C)N)C(C)C)C(=O)O
> <rdkit_smiles_template>
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
> <score>
-46.18
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
392326
OpenBabel01091714493D
38 38 0 0 0 0 0 0 0 0999 V2000
9.6610 9.6500 -20.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3270 10.2300 -19.8600 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1970 9.2410 -20.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0630 10.1760 -20.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8680 11.2880 -21.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0790 11.4710 -20.6090 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8330 12.5870 -20.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6600 8.3500 -19.7570 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3640 8.9140 -19.3720 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1010 9.8460 -21.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5560 8.2410 -18.5210 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4560 6.9810 -20.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8900 7.3300 -17.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7620 9.6310 -17.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8110 6.7540 -21.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9370 6.0990 -19.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7840 7.2200 -16.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8100 12.6220 -19.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4600 13.7920 -21.3760 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1490 13.7070 -22.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8920 15.0090 -20.6860 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4190 14.6100 -23.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6020 14.1640 -22.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9860 15.9420 -20.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8110 15.7720 -20.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4300 17.1940 -19.6220 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4010 16.9610 -18.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5240 18.2980 -19.9640 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3437 10.4256 -18.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1381 9.0046 -20.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5297 7.8184 -18.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3693 13.8179 -21.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4535 17.4488 -19.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0068 8.7553 -18.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6640 6.2723 -18.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8450 15.1459 -20.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5430 18.4537 -20.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8246 19.1459 -19.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 29 1 1 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 30 1 6 0 0 0
9 1 1 0 0 0 0
9 8 1 0 0 0 0
9 34 1 0 0 0 0
10 1 2 0 0 0 0
11 8 1 0 0 0 0
11 31 1 6 0 0 0
12 8 1 0 0 0 0
13 11 1 0 0 0 0
14 11 1 0 0 0 0
15 12 2 0 0 0 0
16 12 1 0 0 0 0
16 35 1 0 0 0 0
17 13 1 0 0 0 0
18 7 2 0 0 0 0
19 7 1 0 0 0 0
19 32 1 6 0 0 0
20 19 1 0 0 0 0
21 19 1 0 0 0 0
21 36 1 0 0 0 0
22 20 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
26 33 1 6 0 0 0
27 26 1 0 0 0 0
28 26 1 0 0 0 0
28 37 1 0 0 0 0
28 38 1 0 0 0 0
M END
> <act>
40
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL234346
> <dude_id>
xiap
> <dude_smiles>
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
> <name>
392326
> <rdkit_smiles>
[H][C@@](C)(N)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]([H])(C(=O)O)[C@@]([H])(C)CC)C(C)C
> <rdkit_smiles_template>
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
> <score>
-46.16
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.2270 13.9810 -21.8220 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8160 13.6160 -23.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3420 13.7190 -23.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9310 13.3550 -24.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3950 14.3180 -25.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8700 14.2130 -25.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2800 14.5790 -24.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6100 15.3520 -21.4760 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7550 13.0320 -20.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0540 17.6950 -20.9100 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6600 16.2840 -21.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4880 15.9890 -21.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7770 13.2960 -20.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0920 11.8900 -20.5060 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5180 18.6580 -21.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 18.0450 -19.6010 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8470 11.4450 -21.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8410 9.9050 -20.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4510 9.7440 -19.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4930 10.8810 -19.5160 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8600 10.3440 -19.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0030 17.1200 -18.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4580 10.7740 -20.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4170 9.3860 -19.0880 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7460 8.8640 -19.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5980 7.7190 -20.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9330 6.5480 -19.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9500 5.9880 -18.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5160 7.0720 -17.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4230 8.4060 -18.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9650 9.3670 -17.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5940 8.9960 -16.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6850 7.6590 -15.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1470 6.7020 -16.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1304 13.9061 -21.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5376 11.3190 -18.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5614 15.5922 -21.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4711 17.9755 -19.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9315 9.0374 -18.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 6 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
7 2 1 0 0 0 0
8 1 1 0 0 0 0
8 37 1 0 0 0 0
9 1 1 0 0 0 0
10 15 1 6 0 0 0
11 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 2 0 0 0 0
14 9 1 0 0 0 0
16 10 1 0 0 0 0
16 38 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 14 1 0 0 0 0
20 36 1 1 0 0 0
21 20 1 0 0 0 0
22 16 1 0 0 0 0
23 21 2 0 0 0 0
24 21 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 29 1 0 0 0 0
34 33 2 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-46.1
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312281
OpenBabel01091714493D
45 48 0 0 0 0 0 0 0 0999 V2000
10.1140 9.0810 -21.4150 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4360 8.8580 -22.0080 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2520 7.9480 -21.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5390 7.5510 -21.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1700 6.6100 -22.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0710 7.2020 -23.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2720 8.2320 -23.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2710 8.7290 -24.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0730 8.2020 -25.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8770 7.1710 -25.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8710 6.6740 -25.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5700 10.3160 -19.9300 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9300 10.0870 -20.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8570 10.8090 -20.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7900 12.7640 -20.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0540 11.6430 -20.3120 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6040 11.5390 -20.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2080 10.0660 -20.2930 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2300 9.6440 -21.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3740 13.8280 -21.4270 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7860 12.9180 -19.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7890 8.3620 -21.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5460 9.3090 -20.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8060 15.1400 -20.9390 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0240 13.5490 -22.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 7.9250 -19.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7220 6.6200 -19.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8920 5.7530 -20.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 6.1860 -22.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 7.4900 -22.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4330 17.2180 -19.6490 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9900 15.8680 -20.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8980 15.4360 -19.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5460 13.5610 -22.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5730 12.1790 -23.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6010 14.6290 -23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4530 17.2120 -18.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 18.2480 -20.1240 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4820 18.2540 -21.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6857 10.2136 -18.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7595 9.8895 -19.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2794 13.8198 -21.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3606 8.4956 -21.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6923 15.4899 -21.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8005 19.1615 -19.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 43 1 0 0 0 0
2 1 1 1 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 2 0 0 0 0
7 2 1 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 9 1 0 0 0 0
11 10 2 0 0 0 0
11 6 1 0 0 0 0
12 40 1 1 0 0 0
13 12 1 0 0 0 0
13 1 1 0 0 0 0
14 13 2 0 0 0 0
16 12 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
18 41 1 1 0 0 0
19 18 1 0 0 0 0
20 15 1 0 0 0 0
20 42 1 6 0 0 0
21 15 2 0 0 0 0
22 19 1 0 0 0 0
23 18 1 0 0 0 0
23 12 1 0 0 0 0
24 20 1 0 0 0 0
24 44 1 0 0 0 0
25 20 1 0 0 0 0
26 22 2 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 22 1 0 0 0 0
31 37 1 1 0 0 0
32 24 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 25 1 0 0 0 0
35 25 1 0 0 0 0
36 25 1 0 0 0 0
38 31 1 0 0 0 0
38 45 1 0 0 0 0
39 38 1 0 0 0 0
M END
> <act>
5
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL365298
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
> <name>
312281
> <rdkit_smiles>
[H][C@@]1(C(=O)NC2CCCc3ccccc32)C[C@@]([H])(Oc2ccccc2)CN1C(=O)[C@]([H])(NC(=O)C(C)NC)C(C)(C)C
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-46.06
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312229
OpenBabel01091714493D
36 37 0 0 0 0 0 0 0 0999 V2000
8.8320 12.7940 -20.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0820 11.6730 -20.6150 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9270 11.4230 -21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3720 10.0530 -21.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6510 9.3430 -20.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2850 10.4790 -19.7770 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7540 10.2220 -19.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4990 13.9400 -21.5150 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7720 12.8810 -19.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8960 15.2020 -20.8870 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2530 13.7670 -22.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4310 17.1700 -19.4620 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0220 15.8710 -20.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9090 15.4270 -19.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7590 13.7510 -22.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8390 12.4480 -23.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9170 14.9300 -23.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3280 17.0380 -17.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5420 18.2460 -19.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6410 18.3730 -21.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5610 10.5980 -20.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1730 9.5780 -18.4560 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6010 9.3290 -18.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9800 7.9820 -18.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1790 6.8870 -18.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6680 6.2530 -17.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9330 5.2480 -16.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7100 4.8770 -17.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2200 5.5130 -18.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9520 6.5190 -18.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8422 10.5796 -18.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4165 13.9523 -21.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4688 17.4072 -19.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8008 15.5616 -21.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8181 19.1252 -19.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5183 9.2749 -17.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 31 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 32 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 34 1 0 0 0 0
11 8 1 0 0 0 0
12 33 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
19 35 1 0 0 0 0
20 19 1 0 0 0 0
21 7 2 0 0 0 0
22 7 1 0 0 0 0
22 36 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
M END
> <act>
160
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL189071
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc2ccccc2)C(C)(C)C)NC
> <name>
312229
> <rdkit_smiles>
[H][C@](C)(NC)C(=O)N[C@@]([H])(C(=O)N1CCC[C@]1([H])C(=O)NCCc1ccccc1)C(C)(C)C
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C
> <score>
-46.06
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312281
OpenBabel01091714493D
45 48 0 0 0 0 0 0 0 0999 V2000
8.8430 12.6120 -20.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1160 11.4790 -20.4330 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6810 11.3650 -20.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2920 9.8820 -20.5560 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6480 9.1450 -20.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6270 10.1490 -20.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0210 9.9510 -20.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 9.4750 -21.5710 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4680 13.6970 -21.4710 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8000 12.7590 -19.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8560 15.0000 -20.9250 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1940 13.4620 -22.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3880 17.0380 -19.6050 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9890 15.6970 -20.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8880 15.2460 -19.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7050 13.4870 -22.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7890 12.1000 -23.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8130 14.5630 -23.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3240 16.9920 -18.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4680 18.0700 -20.1020 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5300 18.1150 -21.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9340 9.6990 -19.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2520 10.0550 -21.9210 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6060 9.8630 -22.4460 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8350 8.3760 -22.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9420 7.9710 -23.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5180 8.6200 -25.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7250 10.1010 -24.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7670 10.6760 -23.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9640 12.0440 -23.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1140 12.8320 -24.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0680 12.2540 -25.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8750 10.8930 -26.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 8.4990 -21.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8260 7.5360 -20.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 6.5440 -19.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6770 6.5130 -20.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 7.4730 -21.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2320 8.4690 -21.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7933 9.6742 -19.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6847 10.0197 -18.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3813 13.6794 -21.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7502 15.3662 -21.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7376 18.9774 -19.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5105 10.2601 -22.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 40 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 41 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 42 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 43 1 0 0 0 0
12 9 1 0 0 0 0
13 19 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
20 13 1 0 0 0 0
20 44 1 0 0 0 0
21 20 1 0 0 0 0
22 7 2 0 0 0 0
23 7 1 0 0 0 0
23 45 1 0 0 0 0
24 23 1 6 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 28 1 0 0 0 0
33 32 2 0 0 0 0
34 8 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
M END
> <act>
5
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL365298
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
> <name>
312281
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C(C)(C)C)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-45.88
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312326
OpenBabel01091714493D
53 54 0 0 0 0 0 0 0 0999 V2000
9.5180 9.6180 -20.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1500 10.1610 -19.8490 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0690 9.1720 -20.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7980 9.6820 -21.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7530 11.1950 -21.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9200 11.4120 -20.5850 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6420 12.5450 -20.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5070 8.3430 -19.5730 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1770 8.8710 -19.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0270 9.8530 -21.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3200 8.2160 -18.2830 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3710 6.9870 -20.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6060 7.2640 -17.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4590 9.5930 -17.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3620 6.3740 -20.5540 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1490 6.4550 -20.4170 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0180 5.1380 -21.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4190 7.1370 -16.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7570 4.4470 -20.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9160 5.2980 -22.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8580 4.2860 -19.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3830 5.2800 -18.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4750 5.1340 -16.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0450 3.9890 -16.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5210 2.9930 -17.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4210 3.1420 -18.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1360 3.8440 -14.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7470 4.7830 -23.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0030 5.9470 -23.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5850 12.5940 -19.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2780 13.7510 -21.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0300 13.7010 -22.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6490 14.9690 -20.5800 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3250 14.6010 -23.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4640 14.1920 -22.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9430 16.1030 -20.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0010 16.1150 -21.5270 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3230 17.3560 -20.0170 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2320 17.1020 -18.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4070 18.4430 -20.3870 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0980 10.3240 -18.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0203 9.0271 -20.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3188 7.8192 -18.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9004 4.5281 -20.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1946 13.7529 -21.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3530 17.6398 -20.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7642 8.6803 -18.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3446 6.9520 -20.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8141 4.5175 -14.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3634 6.3434 -22.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4137 14.9593 -19.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4680 18.6120 -21.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6651 19.2915 -19.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 41 1 1 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 42 1 6 0 0 0
9 1 1 0 0 0 0
9 8 1 0 0 0 0
9 47 1 0 0 0 0
10 1 2 0 0 0 0
11 8 1 0 0 0 0
11 43 1 6 0 0 0
12 8 1 0 0 0 0
13 11 1 0 0 0 0
14 11 1 0 0 0 0
15 12 2 0 0 0 0
16 12 1 0 0 0 0
16 48 1 0 0 0 0
17 16 1 0 0 0 0
17 44 1 1 0 0 0
18 13 1 0 0 0 0
19 17 1 0 0 0 0
20 17 1 0 0 0 0
21 19 1 0 0 0 0
22 21 2 0 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
26 21 1 0 0 0 0
27 24 1 0 0 0 0
27 49 1 0 0 0 0
28 20 2 0 0 0 0
29 20 1 0 0 0 0
29 50 1 0 0 0 0
30 7 2 0 0 0 0
31 7 1 0 0 0 0
31 45 1 6 0 0 0
32 31 1 0 0 0 0
33 31 1 0 0 0 0
33 51 1 0 0 0 0
34 32 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 36 2 0 0 0 0
38 36 1 0 0 0 0
38 46 1 6 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
40 52 1 0 0 0 0
40 53 1 0 0 0 0
M END
> <act>
360
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363770
> <dude_id>
xiap
> <dude_smiles>
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
> <name>
312326
> <rdkit_smiles>
[H][C@@](C)(N)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]([H])(C(=O)N[C@@]([H])(Cc1ccc(O)cc1)C(=O)O)[C@@]([H])(C)CC)C(C)C
> <rdkit_smiles_template>
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
> <score>
-45.75
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
7.8230 13.7950 -21.2580 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1680 13.4900 -22.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6850 13.3620 -22.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0310 13.0580 -24.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5240 14.1920 -25.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0070 14.3200 -25.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6610 14.6250 -23.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4610 15.0510 -20.8580 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3220 12.6770 -20.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5400 17.1250 -19.5110 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8840 15.8320 -19.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8370 15.4930 -19.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1310 12.9070 -19.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8710 11.4210 -20.5650 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8550 17.0840 -18.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6310 18.2450 -19.7890 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8990 10.9900 -21.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2700 9.7190 -20.9730 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5410 9.0460 -20.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2630 10.2380 -19.7930 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7550 10.0430 -19.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6420 8.9150 -21.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3280 18.2850 -21.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3680 10.4270 -20.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4090 9.4420 -18.8560 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8590 9.2520 -18.9300 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0500 7.7650 -21.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4370 9.2540 -17.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9520 7.9810 -16.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6700 6.7970 -17.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5250 6.8180 -18.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1510 7.9560 -19.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0350 7.9250 -21.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2890 6.7600 -21.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6620 5.6180 -21.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7790 5.6480 -19.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0180 7.8090 -20.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4180 6.6380 -20.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 5.4220 -20.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8730 5.3750 -21.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 6.5450 -22.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7321 13.8868 -21.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4763 9.8963 -20.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9939 10.3464 -18.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3110 15.3252 -21.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0748 19.1202 -19.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9117 9.1304 -18.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 1 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
7 2 1 0 0 0 0
8 1 1 0 0 0 0
8 45 1 0 0 0 0
9 1 1 0 0 0 0
10 15 1 1 0 0 0
11 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 2 0 0 0 0
14 9 1 0 0 0 0
16 10 1 0 0 0 0
16 46 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
18 43 1 1 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 14 1 0 0 0 0
20 44 1 1 0 0 0
21 20 1 0 0 0 0
22 18 1 0 0 0 0
23 16 1 0 0 0 0
24 21 2 0 0 0 0
25 21 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 1 0 0 0
27 22 1 0 0 0 0
28 26 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
32 26 1 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
36 31 1 0 0 0 0
37 27 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 27 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-45.74
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312366
OpenBabel01091714493D
54 56 0 0 0 0 0 0 0 0999 V2000
8.6670 12.4550 -20.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2670 11.1830 -20.2920 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9740 10.7520 -20.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7870 9.3490 -20.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2000 8.8040 -20.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0390 9.9780 -19.9870 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3640 10.0150 -20.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1590 13.5490 -21.0040 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4360 12.7190 -19.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7370 14.8300 -20.5940 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5650 13.2460 -22.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5270 17.1590 -19.7860 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9320 15.8410 -20.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7290 15.6890 -20.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0500 14.3570 -23.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0900 13.1730 -22.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7910 17.1380 -18.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5880 18.2440 -20.1040 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3970 9.9530 -20.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4020 10.1150 -22.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6900 10.1520 -22.7430 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1370 8.7440 -23.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5440 10.9190 -24.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4850 8.4440 -23.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8950 7.1530 -23.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9560 6.1620 -23.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6090 6.4620 -23.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1980 7.7520 -23.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7630 10.5390 -24.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2800 12.0280 -24.2420 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1380 12.7750 -25.4950 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4270 14.2560 -25.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1120 12.2400 -26.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2100 14.9090 -24.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0540 14.9420 -23.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9400 15.5390 -22.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9770 16.1070 -23.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1350 16.0730 -24.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2540 15.4790 -25.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 16.6950 -22.9840 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7040 11.7760 -27.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3100 12.2710 -26.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2495 9.8937 -18.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0626 13.6028 -20.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4736 17.3240 -20.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4370 10.6464 -22.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1124 12.6617 -25.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7137 14.9532 -20.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4120 18.2578 -21.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9898 19.1365 -19.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5635 10.1632 -22.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9130 12.3364 -23.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7729 16.7176 -22.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6241 12.6275 -25.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 44 1 1 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 48 1 0 0 0 0
11 8 1 0 0 0 0
12 45 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 7 2 0 0 0 0
20 7 1 0 0 0 0
20 51 1 0 0 0 0
21 20 1 0 0 0 0
21 46 1 1 0 0 0
22 21 1 0 0 0 0
23 21 1 0 0 0 0
24 22 2 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
28 22 1 0 0 0 0
29 23 2 0 0 0 0
30 23 1 0 0 0 0
30 52 1 0 0 0 0
31 30 1 0 0 0 0
31 47 1 6 0 0 0
32 31 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
40 37 1 0 0 0 0
40 53 1 0 0 0 0
41 33 2 0 0 0 0
42 33 1 0 0 0 0
42 54 1 0 0 0 0
M END
> <act>
30
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL360607
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)O)N
> <name>
312366
> <rdkit_smiles>
[H][C@@](Cc1ccc(O)cc1)(NC(=O)[C@@]([H])(NC(=O)[C@@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(C)N)C(C)C)c1ccccc1)C(=O)O
> <rdkit_smiles_template>
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
> <score>
-45.7
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.1970 13.7300 -21.2580 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6760 13.6980 -22.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1290 14.1740 -22.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6070 14.1420 -24.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7270 15.0640 -25.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2740 14.5890 -25.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7970 14.6210 -23.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7150 14.9330 -20.6000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7020 12.5070 -20.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3930 17.0760 -19.4070 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8610 15.8390 -20.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6640 15.6590 -20.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7740 12.5340 -19.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9590 11.3820 -20.5190 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9150 17.1070 -17.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9020 18.2680 -20.1100 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6480 11.1950 -21.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0050 10.0810 -20.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2090 9.1330 -20.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3140 10.1220 -19.8650 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6450 9.6290 -20.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3610 18.2390 -21.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0100 9.9140 -21.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4290 8.8700 -19.5810 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7220 8.3900 -20.0750 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5210 7.0680 -20.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8990 6.4760 -21.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5400 6.0200 -19.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5000 7.1250 -18.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6620 8.2110 -18.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6700 9.1940 -17.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5130 9.0920 -16.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3560 8.0020 -16.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3480 7.0250 -17.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0973 13.7427 -21.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4030 10.2433 -18.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6864 15.0791 -20.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2616 19.1051 -19.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1327 8.6385 -18.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 1 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
7 2 1 0 0 0 0
8 1 1 0 0 0 0
8 37 1 0 0 0 0
9 1 1 0 0 0 0
10 15 1 1 0 0 0
11 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 2 0 0 0 0
14 9 1 0 0 0 0
16 10 1 0 0 0 0
16 38 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 14 1 0 0 0 0
20 36 1 1 0 0 0
21 20 1 0 0 0 0
22 16 1 0 0 0 0
23 21 2 0 0 0 0
24 21 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
34 29 1 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-45.57
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312409
OpenBabel01091714493D
52 53 0 0 0 0 0 0 0 0999 V2000
9.8500 9.6870 -20.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5030 10.2060 -20.1680 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4000 9.2090 -20.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2390 10.1390 -21.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0110 11.3140 -21.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2190 11.4820 -20.8420 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9410 12.6130 -20.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6170 8.0100 -20.5370 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3070 8.5140 -20.1180 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5260 10.3270 -21.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2260 7.1730 -19.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4570 7.1560 -21.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3890 8.0410 -18.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4290 6.5370 -21.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4560 7.0780 -22.6700 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2990 6.2470 -23.8660 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1610 8.0710 -15.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9980 7.2040 -17.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4270 7.1220 -25.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3700 5.1870 -23.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3560 8.1820 -25.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6040 9.4030 -24.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6240 10.3770 -24.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3900 10.1290 -25.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1430 8.9030 -25.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1290 7.9340 -25.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4240 11.0840 -25.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7890 4.7610 -24.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8190 4.7550 -22.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9190 12.6330 -20.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5330 13.8530 -21.4690 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2190 13.8700 -22.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9330 15.0400 -20.7080 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8050 15.1280 -23.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7370 13.8640 -22.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0010 15.9230 -20.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8320 15.7360 -20.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4130 17.1440 -19.5150 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3950 16.8200 -18.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4760 18.2400 -19.7910 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5174 10.3381 -19.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2803 8.8579 -20.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3086 5.7686 -23.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4416 13.8553 -21.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4281 17.4464 -19.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7600 7.9955 -19.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2907 7.5794 -22.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5913 11.9120 -24.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4975 5.0819 -22.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8823 15.1923 -20.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4887 18.4553 -20.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7536 19.0662 -19.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 41 1 1 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 42 1 6 0 0 0
9 1 1 0 0 0 0
9 8 1 0 0 0 0
9 46 1 0 0 0 0
10 1 2 0 0 0 0
11 8 1 0 0 0 0
12 8 1 0 0 0 0
13 11 1 0 0 0 0
14 12 2 0 0 0 0
15 12 1 0 0 0 0
15 47 1 0 0 0 0
16 15 1 0 0 0 0
16 43 1 1 0 0 0
18 13 1 0 0 0 0
18 17 1 0 0 0 0
19 16 1 0 0 0 0
20 16 1 0 0 0 0
21 19 1 0 0 0 0
22 21 2 0 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
26 21 1 0 0 0 0
27 24 1 0 0 0 0
27 48 1 0 0 0 0
28 20 2 0 0 0 0
29 20 1 0 0 0 0
29 49 1 0 0 0 0
30 7 2 0 0 0 0
31 7 1 0 0 0 0
31 44 1 6 0 0 0
32 31 1 0 0 0 0
33 31 1 0 0 0 0
33 50 1 0 0 0 0
34 32 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 36 2 0 0 0 0
38 36 1 0 0 0 0
38 45 1 6 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
40 51 1 0 0 0 0
40 52 1 0 0 0 0
M END
> <act>
900
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL186819
> <dude_id>
xiap
> <dude_smiles>
CCCC[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
> <name>
312409
> <rdkit_smiles>
[H][C@@](C)(N)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@@]([H])(CCCC)C(=O)N[C@@]([H])(Cc1ccc(O)cc1)C(=O)O)C(C)C
> <rdkit_smiles_template>
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
> <score>
-45.55
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312409
OpenBabel01091714493D
52 53 0 0 0 0 0 0 0 0999 V2000
9.6740 9.6310 -20.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3720 10.2000 -19.8560 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2210 9.2280 -20.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7650 9.7350 -21.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7830 11.2500 -21.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0640 11.4510 -20.5620 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8120 12.5720 -20.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4010 7.9130 -20.3520 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1360 8.4650 -19.8630 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3070 10.2230 -21.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0690 7.1040 -19.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1360 7.0160 -21.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3380 8.0140 -18.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0840 6.4180 -21.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0670 6.8790 -22.4980 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8080 6.0080 -23.6470 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2750 8.1140 -15.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0040 7.2040 -16.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8680 6.8310 -24.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8500 4.9210 -23.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8250 7.9180 -24.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1430 9.1550 -24.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1890 10.1530 -24.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9120 9.9140 -24.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5960 8.6730 -25.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5550 7.6800 -25.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9720 10.8940 -24.7460 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5150 3.7510 -23.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0300 5.2110 -23.8080 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8510 12.6070 -19.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3580 13.7800 -21.3420 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9170 13.7100 -22.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8460 14.9950 -20.6840 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0930 14.6160 -23.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3740 14.1760 -22.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9690 15.9180 -20.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7790 15.7430 -20.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4710 17.1690 -19.5640 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5830 16.9240 -18.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5300 18.2690 -19.8120 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4732 10.3699 -18.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0650 8.7350 -20.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8100 5.5563 -23.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2589 13.8001 -21.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4599 17.4332 -19.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6230 7.9846 -19.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9211 7.3640 -22.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1860 11.7319 -24.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2885 6.1101 -23.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8130 15.1370 -20.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4551 18.4326 -20.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8680 19.1154 -19.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 41 1 1 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 42 1 6 0 0 0
9 1 1 0 0 0 0
9 8 1 0 0 0 0
9 46 1 0 0 0 0
10 1 2 0 0 0 0
11 8 1 0 0 0 0
12 8 1 0 0 0 0
13 11 1 0 0 0 0
14 12 2 0 0 0 0
15 12 1 0 0 0 0
15 47 1 0 0 0 0
16 15 1 0 0 0 0
16 43 1 1 0 0 0
18 13 1 0 0 0 0
18 17 1 0 0 0 0
19 16 1 0 0 0 0
20 16 1 0 0 0 0
21 19 1 0 0 0 0
22 21 2 0 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
26 21 1 0 0 0 0
27 24 1 0 0 0 0
27 48 1 0 0 0 0
28 20 2 0 0 0 0
29 20 1 0 0 0 0
29 49 1 0 0 0 0
30 7 2 0 0 0 0
31 7 1 0 0 0 0
31 44 1 6 0 0 0
32 31 1 0 0 0 0
33 31 1 0 0 0 0
33 50 1 0 0 0 0
34 32 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 36 2 0 0 0 0
38 36 1 0 0 0 0
38 45 1 6 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
40 51 1 0 0 0 0
40 52 1 0 0 0 0
M END
> <act>
900
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL186819
> <dude_id>
xiap
> <dude_smiles>
CCCC[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
> <name>
312409
> <rdkit_smiles>
[H][C@@](C)(N)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@@]([H])(CCCC)C(=O)N[C@@]([H])(Cc1ccc(O)cc1)C(=O)O)C(C)C
> <rdkit_smiles_template>
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
> <score>
-45.51
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.6990 12.7600 -20.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9260 11.6570 -20.4750 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7160 11.4190 -21.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5730 9.8770 -21.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0340 9.4690 -19.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1530 10.4870 -19.6130 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4990 9.8810 -19.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3450 13.8870 -21.4580 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6780 12.8450 -19.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8010 15.1560 -20.8870 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0300 13.6620 -22.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4510 17.1730 -19.4960 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9820 15.8670 -20.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 15.4530 -19.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6710 14.8060 -23.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3550 14.5810 -25.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8710 14.5370 -24.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2290 13.3930 -23.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5460 13.6180 -22.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4210 17.0840 -17.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5630 18.2550 -19.9410 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5920 18.3410 -21.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4790 10.2430 -19.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6130 8.9370 -20.8700 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9220 8.3470 -21.1640 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8770 9.4450 -21.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2880 8.8520 -21.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7850 8.5700 -20.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7670 7.7690 -19.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4510 7.6700 -19.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5610 6.9200 -19.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9860 6.2720 -18.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3070 6.3690 -17.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1920 7.1140 -18.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1381 10.7747 -18.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2545 13.9178 -21.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7049 15.4901 -21.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8784 19.1393 -19.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8172 8.6438 -21.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 35 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 36 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 37 1 0 0 0 0
11 8 1 0 0 0 0
12 20 1 1 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 11 1 0 0 0 0
19 18 1 0 0 0 0
21 12 1 0 0 0 0
21 38 1 0 0 0 0
22 21 1 0 0 0 0
23 7 2 0 0 0 0
24 7 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 1 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
34 29 1 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-45.47
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
570394
OpenBabel01091714493D
46 49 0 0 0 0 0 0 0 0999 V2000
8.8060 15.3520 -21.2040 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3420 14.1720 -21.9360 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2760 13.9250 -23.1040 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7550 12.8360 -23.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0270 11.4430 -23.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0700 10.9740 -22.4490 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4670 9.5310 -22.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8190 9.4160 -20.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2870 10.7350 -20.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2430 11.7190 -21.1950 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2690 13.0230 -20.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2190 13.3440 -19.8260 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6920 10.5960 -19.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6510 13.5180 -22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3950 17.3670 -19.8300 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9170 16.1530 -20.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7330 15.8960 -20.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9810 17.2510 -18.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7930 18.5740 -20.4140 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6070 15.9950 -17.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1900 18.6860 -21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5370 13.2850 -23.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4420 11.5490 -19.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1160 9.4130 -19.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4820 9.2780 -18.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5190 8.2010 -17.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4070 8.9070 -19.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4310 8.2790 -16.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4650 7.2920 -15.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5870 6.2250 -15.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6750 6.1480 -16.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6370 7.1380 -17.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7320 9.3020 -19.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5800 8.9620 -20.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1050 8.2280 -21.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7810 7.8320 -21.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9320 8.1690 -20.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3335 14.3196 -22.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3480 14.8524 -23.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0446 11.1002 -22.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6567 11.0401 -19.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4908 17.4334 -19.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7674 15.5606 -21.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1158 19.3960 -19.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4088 13.0270 -23.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5076 8.6390 -19.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 43 1 0 0 0 0
2 1 1 0 0 0 0
2 3 1 6 0 0 0
2 38 1 0 0 0 0
3 39 1 6 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 40 1 6 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 41 1 1 0 0 0
10 9 1 0 0 0 0
10 6 1 0 0 0 0
11 2 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 1 0 0 0 0
14 3 1 0 0 0 0
15 42 1 6 0 0 0
16 1 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 15 1 0 0 0 0
19 15 1 0 0 0 0
19 44 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 14 1 0 0 0 0
22 45 1 0 0 0 0
23 13 2 0 0 0 0
24 13 1 0 0 0 0
24 46 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 25 1 0 0 0 0
28 26 2 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
32 26 1 0 0 0 0
33 27 2 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
37 27 1 0 0 0 0
M END
> <act>
200
> <act_rel>
=
> <act_type>
IC50
> <chembl_id>
CHEMBL573309
> <dude_id>
xiap
> <dude_smiles>
CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO)NC
> <name>
570394
> <rdkit_smiles>
[H][C@]12CC[C@@]([H])(C(=O)NC(c3ccccc3)c3ccccc3)N1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(CC)NC)[C@@]([H])(CO)CC2
> <rdkit_smiles_template>
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
> <score>
-45.37
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312229
OpenBabel01091714493D
36 37 0 0 0 0 0 0 0 0999 V2000
8.5580 13.9530 -21.5400 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8860 12.8120 -20.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8050 12.9120 -19.8280 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1560 11.6790 -20.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0200 11.4080 -21.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2020 10.3670 -20.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3550 9.4540 -20.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3530 10.4940 -19.8180 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7620 9.9800 -19.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9190 15.2210 -20.9010 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3490 13.7940 -22.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3860 17.1790 -19.4880 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0150 15.8750 -20.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 15.4130 -19.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8470 13.8010 -22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9730 12.4690 -23.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0170 14.9520 -23.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2470 17.0430 -17.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4920 18.2410 -19.9680 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6250 18.3700 -21.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4800 9.8860 -18.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2250 9.6250 -21.1830 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5950 9.1280 -21.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1260 9.4930 -22.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5360 8.9800 -22.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6030 9.7760 -22.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8960 9.3060 -22.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1200 8.0390 -23.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0530 7.2440 -23.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7590 7.7130 -23.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4808 13.9478 -21.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1967 10.7197 -18.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4261 17.4335 -19.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8213 15.5951 -21.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7437 19.1241 -19.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6422 9.6999 -21.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 6 0 0 0
2 1 1 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
8 4 1 0 0 0 0
8 32 1 1 0 0 0
9 8 1 0 0 0 0
10 1 1 0 0 0 0
10 34 1 0 0 0 0
11 1 1 0 0 0 0
12 33 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
19 35 1 0 0 0 0
20 19 1 0 0 0 0
21 9 2 0 0 0 0
22 9 1 0 0 0 0
22 36 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
M END
> <act>
160
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL189071
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc2ccccc2)C(C)(C)C)NC
> <name>
312229
> <rdkit_smiles>
[H][C@](C)(NC)C(=O)N[C@@]([H])(C(=O)N1CCC[C@]1([H])C(=O)NCCc1ccccc1)C(C)(C)C
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C
> <score>
-45.19
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312281
OpenBabel01091714493D
45 48 0 0 0 0 0 0 0 0999 V2000
8.8850 12.5050 -20.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1460 11.3770 -20.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7350 11.2810 -20.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3230 9.7990 -20.6800 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6820 9.0530 -20.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6210 10.0350 -20.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0470 9.8360 -20.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4720 9.4190 -21.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5850 13.6110 -21.3680 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7900 12.6290 -19.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9450 14.9010 -20.7720 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3990 13.3960 -22.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4030 16.9170 -19.4460 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0330 15.5900 -20.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9150 15.1440 -19.9100 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8900 13.4030 -22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0220 12.0490 -23.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0950 14.5190 -23.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2340 16.8420 -17.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5270 17.9660 -19.9840 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6890 18.0380 -21.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9040 9.5620 -19.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3680 9.9640 -21.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7540 9.7710 -22.2020 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9900 8.2890 -22.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3670 8.1390 -23.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2980 8.7330 -24.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7200 10.1230 -24.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0080 10.5990 -23.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4960 11.8900 -23.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6990 12.6990 -24.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4170 12.2230 -25.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9240 10.9410 -25.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5570 8.4450 -21.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8270 7.4600 -20.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8960 6.4720 -20.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 6.4630 -21.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 7.4430 -21.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3490 8.4380 -22.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7580 9.5780 -19.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6032 9.8837 -18.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5122 13.6047 -21.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8522 15.2637 -20.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7770 18.8637 -19.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6716 10.1872 -22.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 40 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 41 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 42 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 43 1 0 0 0 0
12 9 1 0 0 0 0
13 19 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
20 13 1 0 0 0 0
20 44 1 0 0 0 0
21 20 1 0 0 0 0
22 7 2 0 0 0 0
23 7 1 0 0 0 0
23 45 1 0 0 0 0
24 23 1 6 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 28 1 0 0 0 0
33 32 2 0 0 0 0
34 8 1 0 0 0 0
35 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 34 1 0 0 0 0
M END
> <act>
5
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL365298
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
> <name>
312281
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@]([H])(NC(=O)C(C)NC)C(C)(C)C)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-45.17
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
518515
OpenBabel01091714493D
41 43 0 0 0 0 0 0 0 0999 V2000
9.2100 12.7240 -20.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5640 11.5410 -20.9610 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3730 11.2540 -21.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6560 10.0980 -21.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8500 9.2600 -20.5200 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9360 10.3270 -20.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2580 9.7750 -20.7820 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9430 8.3900 -21.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4210 8.4360 -21.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2420 9.6440 -19.7050 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7180 13.8910 -21.7190 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1880 12.8470 -20.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0420 15.1410 -21.0260 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3960 13.8780 -23.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4990 16.9580 -19.4380 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1660 15.6730 -20.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1090 15.1160 -19.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9120 13.9850 -22.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0580 12.5730 -23.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8950 15.0650 -23.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5090 16.7160 -17.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4900 17.9750 -19.7650 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4810 18.2070 -21.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9740 8.8650 -18.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9140 8.2720 -18.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8790 8.7450 -17.6470 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7900 9.8520 -17.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9480 7.5630 -16.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3550 7.5980 -15.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4220 6.4280 -14.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0830 5.2230 -15.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6760 5.1840 -16.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6030 6.3510 -17.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5722 8.6114 -19.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0311 10.5504 -19.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6784 10.4491 -21.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6283 13.8145 -21.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4908 17.3089 -19.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0992 10.1249 -19.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8997 15.5921 -21.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7155 18.8451 -19.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 1 0 0 0
5 34 1 0 0 0 0
6 2 1 0 0 0 0
6 7 1 6 0 0 0
6 35 1 0 0 0 0
7 36 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 39 1 0 0 0 0
11 1 1 0 0 0 0
11 37 1 6 0 0 0
12 1 2 0 0 0 0
13 11 1 0 0 0 0
13 40 1 0 0 0 0
14 11 1 0 0 0 0
15 38 1 6 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 14 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 15 1 0 0 0 0
22 41 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 26 1 0 0 0 0
28 26 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
33 28 1 0 0 0 0
M END
> <act>
330
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL459597
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)N(C)c3ccccc3)C(C)(C)C)NC
> <name>
518515
> <rdkit_smiles>
[H][C@]1(NC(=O)N(C)c2ccccc2)CC[C@]2([H])CCN(C(=O)[C@]([H])(NC(=O)[C@@]([H])(C)NC)C(C)(C)C)[C@@]12[H]
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)[C@H]21)C(C)(C)C
> <score>
-45.12
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312335
OpenBabel01091714493D
47 51 0 0 0 0 0 0 0 0999 V2000
8.8820 13.0200 -20.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2630 11.8230 -20.6220 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0730 11.4700 -21.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4300 10.3190 -20.6120 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6950 9.5190 -20.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6550 10.6400 -19.8530 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0740 10.2560 -20.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5370 9.5550 -21.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3580 14.1490 -21.4590 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8620 13.1890 -19.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6590 15.4290 -20.8110 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0250 14.1050 -22.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9660 17.5750 -19.7980 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6560 16.2600 -20.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5060 15.9490 -20.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5390 14.2500 -22.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2070 14.2060 -24.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6740 15.3510 -24.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1600 15.2070 -25.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4920 15.2510 -23.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7080 17.3210 -18.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8080 18.3880 -20.6850 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0950 18.6330 -21.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9100 10.2080 -19.3070 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4140 9.9640 -21.4560 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7930 9.5900 -21.7790 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9620 8.0830 -21.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3360 7.6800 -22.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3090 7.8170 -23.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7950 9.1760 -24.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0960 9.9880 -23.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6460 11.2280 -23.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8950 11.6530 -24.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6010 10.8390 -25.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0470 9.6060 -25.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 8.5080 -20.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 8.7260 -19.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4390 7.6610 -19.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6210 6.3790 -19.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4440 6.1590 -20.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 7.2210 -21.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 10.6287 -19.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6048 10.8321 -18.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2692 14.0444 -21.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5931 15.6817 -20.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6783 17.8919 -20.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7350 10.0022 -22.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
4 42 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 43 1 1 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
9 44 1 6 0 0 0
10 1 2 0 0 0 0
11 9 1 0 0 0 0
11 45 1 0 0 0 0
12 9 1 0 0 0 0
13 21 1 1 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 12 1 0 0 0 0
22 13 1 0 0 0 0
22 46 1 0 0 0 0
23 22 1 0 0 0 0
24 7 2 0 0 0 0
25 7 1 0 0 0 0
25 47 1 0 0 0 0
26 25 1 6 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 26 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
35 30 1 0 0 0 0
36 8 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 2 0 0 0 0
41 36 1 0 0 0 0
M END
> <act>
6
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188510
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)NC3CCCc4c3cccc4)Oc5ccccc5)NC
> <name>
312335
> <rdkit_smiles>
[H][C@@]1(Oc2ccccc2)CN(C(=O)[C@@]([H])(NC(=O)C(C)NC)C2CCCCC2)[C@@]([H])(C(=O)NC2CCCc3ccccc32)C1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-45.06
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
392326
OpenBabel01091714493D
38 38 0 0 0 0 0 0 0 0999 V2000
9.7990 9.9030 -20.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4510 10.4920 -19.8620 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3180 9.6020 -20.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1710 10.6170 -20.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8330 11.8350 -20.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2480 11.7600 -20.5810 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1920 12.6830 -20.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7250 8.5220 -19.6200 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4140 9.0960 -19.3010 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3290 10.1530 -21.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5170 8.3150 -18.3270 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5370 7.1970 -20.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7520 7.3600 -17.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7070 9.6590 -17.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 6.3200 -20.1880 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5490 7.0020 -20.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5460 7.1530 -16.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3360 12.5030 -20.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8280 13.9370 -21.6010 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6430 14.0130 -22.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1240 15.1070 -20.7700 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0020 13.1130 -23.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6670 15.4570 -23.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1360 15.9560 -20.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0010 15.7530 -20.8050 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4390 17.1600 -19.5710 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2850 16.7880 -18.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5050 18.2450 -19.9030 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4291 10.6027 -18.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2757 9.2064 -20.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5011 7.8848 -18.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7552 13.9198 -21.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4699 17.4939 -19.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9833 8.8920 -18.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9050 7.6758 -21.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0446 15.2727 -20.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6078 18.4929 -20.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7102 19.0593 -19.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 29 1 1 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 30 1 6 0 0 0
9 1 1 0 0 0 0
9 8 1 0 0 0 0
9 34 1 0 0 0 0
10 1 2 0 0 0 0
11 8 1 0 0 0 0
11 31 1 6 0 0 0
12 8 1 0 0 0 0
13 11 1 0 0 0 0
14 11 1 0 0 0 0
15 12 2 0 0 0 0
16 12 1 0 0 0 0
16 35 1 0 0 0 0
17 13 1 0 0 0 0
18 7 2 0 0 0 0
19 7 1 0 0 0 0
19 32 1 6 0 0 0
20 19 1 0 0 0 0
21 19 1 0 0 0 0
21 36 1 0 0 0 0
22 20 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
26 33 1 6 0 0 0
27 26 1 0 0 0 0
28 26 1 0 0 0 0
28 37 1 0 0 0 0
28 38 1 0 0 0 0
M END
> <act>
40
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL234346
> <dude_id>
xiap
> <dude_smiles>
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
> <name>
392326
> <rdkit_smiles>
[H][C@@](C)(N)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]([H])(C(=O)O)[C@@]([H])(C)CC)C(C)C
> <rdkit_smiles_template>
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
> <score>
-45.04
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
303354
OpenBabel01091714493D
34 35 0 0 0 0 0 0 0 0999 V2000
8.7260 12.6030 -20.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4030 11.3360 -20.6450 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6940 10.8600 -21.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6830 9.9080 -21.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6120 9.0990 -20.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6800 10.1080 -19.8860 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0520 9.5860 -20.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3510 13.7370 -21.2380 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3200 12.8310 -19.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8110 15.0040 -20.6640 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0100 13.5270 -22.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3940 17.2780 -19.7840 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9210 15.9740 -20.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7410 15.7990 -20.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2690 14.3510 -23.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4710 13.9750 -22.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3940 17.1760 -18.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4940 18.3610 -20.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7540 10.1920 -21.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4980 8.4450 -19.6650 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8320 7.9380 -19.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6640 7.8570 -18.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6580 6.9020 -18.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4220 6.8290 -17.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1930 7.7100 -16.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1990 8.6650 -16.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4380 8.7420 -17.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6555 10.2908 -18.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2579 13.7647 -21.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4135 17.4917 -20.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7693 15.1467 -20.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4938 18.4292 -21.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8146 19.2429 -19.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9276 7.9524 -19.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 28 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 29 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 31 1 0 0 0 0
11 8 1 0 0 0 0
12 30 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 7 2 0 0 0 0
20 7 1 0 0 0 0
20 34 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 2 0 0 0 0
24 23 1 0 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
27 22 1 0 0 0 0
M END
> <act>
290
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL426052
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCc2ccccc2)N
> <name>
303354
> <rdkit_smiles>
[H][C@@](NC(=O)[C@@]([H])(C)N)(C(=O)N1CCC[C@]1([H])C(=O)NCc1ccccc1)C(C)C
> <rdkit_smiles_template>
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
> <score>
-45.03
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.3390 13.8980 -21.6030 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9520 13.6950 -22.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5120 14.8330 -23.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1250 14.6300 -25.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6510 14.6260 -25.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0900 13.4880 -24.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4780 13.6910 -22.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7920 15.1780 -21.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7730 12.7770 -20.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4680 17.1790 -19.6340 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0010 15.8630 -20.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9150 15.4200 -19.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7880 12.8850 -20.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0330 11.6540 -20.6080 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5260 17.0840 -18.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5290 18.2400 -20.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7940 11.3790 -21.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2930 10.0170 -20.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6190 9.3230 -20.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3280 10.4810 -19.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8140 10.2360 -19.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4740 18.3310 -21.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4690 10.7160 -18.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4150 9.4830 -20.6460 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8580 9.2450 -20.5830 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1290 8.0190 -19.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6140 7.6570 -19.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8630 7.1130 -21.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3110 8.0550 -22.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3880 9.0310 -21.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9150 9.8640 -22.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3650 9.7230 -24.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2940 8.7460 -24.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7640 7.9170 -23.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2420 13.9012 -21.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9901 10.6035 -18.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6738 15.5375 -21.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8439 19.1307 -19.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8833 9.0931 -21.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 6 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 2 1 0 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 37 1 0 0 0 0
9 1 1 0 0 0 0
10 15 1 1 0 0 0
11 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 2 0 0 0 0
14 9 1 0 0 0 0
16 10 1 0 0 0 0
16 38 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 14 1 0 0 0 0
20 36 1 1 0 0 0
21 20 1 0 0 0 0
22 16 1 0 0 0 0
23 21 2 0 0 0 0
24 21 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 6 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
34 29 1 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-45.01
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
303354
OpenBabel01091714493D
34 35 0 0 0 0 0 0 0 0999 V2000
8.6980 12.4230 -20.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9720 11.2920 -20.5710 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7650 11.1140 -21.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6870 9.5910 -21.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1770 9.0130 -20.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2550 10.0280 -19.8740 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6230 9.5250 -20.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2910 13.6500 -21.2460 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6790 12.4530 -19.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6970 14.8500 -20.5100 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9700 13.6380 -22.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4020 17.2190 -19.8670 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9820 15.9860 -20.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 16.0150 -21.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2100 14.5610 -23.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4130 14.1260 -22.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3900 16.9260 -18.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4660 18.3140 -20.1590 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0810 9.7940 -21.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3350 8.7770 -19.3960 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6640 8.2890 -19.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5180 8.1590 -18.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5160 7.2030 -18.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3010 7.0840 -17.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0880 7.9200 -16.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0910 8.8760 -16.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3090 8.9980 -17.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2376 10.1698 -18.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1990 13.6534 -21.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4170 17.5104 -20.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4932 14.8261 -19.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4736 18.5100 -21.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7495 19.1493 -19.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9618 8.5587 -18.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 28 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 29 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 31 1 0 0 0 0
11 8 1 0 0 0 0
12 30 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 7 2 0 0 0 0
20 7 1 0 0 0 0
20 34 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 2 0 0 0 0
24 23 1 0 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
27 22 1 0 0 0 0
27 26 2 0 0 0 0
M END
> <act>
290
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL426052
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCc2ccccc2)N
> <name>
303354
> <rdkit_smiles>
[H][C@@](NC(=O)[C@@]([H])(C)N)(C(=O)N1CCC[C@]1([H])C(=O)NCc1ccccc1)C(C)C
> <rdkit_smiles_template>
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
> <score>
-44.98
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
303354
OpenBabel01091714493D
34 35 0 0 0 0 0 0 0 0999 V2000
8.6660 12.4770 -20.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9000 11.3790 -20.2080 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5550 11.3400 -20.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0740 9.8910 -20.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4060 9.1280 -20.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2660 10.0030 -19.8300 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7320 9.7580 -20.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5340 13.6310 -21.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4640 12.5350 -19.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8540 14.8810 -20.3200 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4980 13.4340 -22.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2600 17.1450 -19.5210 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9300 15.8590 -20.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8350 15.7030 -20.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8940 12.4460 -23.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7410 14.7770 -22.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8920 17.0170 -18.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4970 18.2480 -20.1220 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3170 10.3870 -20.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3940 8.8400 -19.3440 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8200 8.6020 -19.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4780 8.1670 -18.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0110 9.1110 -17.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6140 8.7120 -16.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6850 7.3690 -15.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1530 6.4250 -16.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5440 6.8240 -17.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0928 9.7913 -18.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5022 13.6763 -21.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3365 17.3504 -19.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7439 15.0074 -19.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7423 18.3333 -21.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7205 19.1185 -19.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9195 8.3294 -18.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 28 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 29 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 31 1 0 0 0 0
11 8 1 0 0 0 0
12 30 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 7 2 0 0 0 0
20 7 1 0 0 0 0
20 34 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 2 0 0 0 0
24 23 1 0 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
27 22 1 0 0 0 0
M END
> <act>
290
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL426052
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCc2ccccc2)N
> <name>
303354
> <rdkit_smiles>
[H][C@@](NC(=O)[C@@]([H])(C)N)(C(=O)N1CCC[C@]1([H])C(=O)NCc1ccccc1)C(C)C
> <rdkit_smiles_template>
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
> <score>
-44.98
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312185
OpenBabel01091714493D
49 50 0 0 0 0 0 0 0 0999 V2000
8.5350 13.8040 -21.4240 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8960 12.6220 -20.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8480 12.6860 -19.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1610 11.4940 -20.6210 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9880 11.2640 -21.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1990 10.1910 -20.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3650 9.2580 -20.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3880 10.2720 -19.8480 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7870 9.7640 -20.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9250 15.0420 -20.7460 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2690 13.7010 -22.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3970 17.2410 -19.7450 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9940 15.9670 -20.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8320 15.7750 -20.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5610 14.5720 -23.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7110 14.1830 -22.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3200 17.0390 -18.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4870 18.3240 -20.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5450 9.6250 -19.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1970 9.4620 -21.3260 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5590 8.9670 -21.5500 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5680 7.4400 -21.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0260 9.3860 -22.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5870 7.0290 -20.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7930 6.8530 -19.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8110 6.4750 -18.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6220 6.2750 -17.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4160 6.4520 -17.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3990 6.8340 -19.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2230 9.5260 -23.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3360 9.6050 -23.1470 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7910 10.0120 -24.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0440 10.8810 -24.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1120 8.7880 -25.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7170 12.1240 -23.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1480 10.0800 -23.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5130 8.5750 -26.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9710 8.0090 -24.9170 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4494 13.8107 -21.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2773 10.4491 -18.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4267 17.5043 -20.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2326 9.3871 -20.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9970 10.5873 -24.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8683 15.1983 -20.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5377 18.4594 -21.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7590 19.1860 -19.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5823 9.5736 -22.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9876 9.4915 -22.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4315 8.1721 -24.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 6 0 0 0
2 1 1 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
8 4 1 0 0 0 0
8 40 1 1 0 0 0
9 8 1 0 0 0 0
10 1 1 0 0 0 0
10 44 1 0 0 0 0
11 1 1 0 0 0 0
12 41 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 9 2 0 0 0 0
20 9 1 0 0 0 0
20 47 1 0 0 0 0
21 20 1 0 0 0 0
21 42 1 1 0 0 0
22 21 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 23 2 0 0 0 0
31 23 1 0 0 0 0
31 48 1 0 0 0 0
32 31 1 0 0 0 0
32 43 1 6 0 0 0
33 32 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 33 1 0 0 0 0
37 34 2 0 0 0 0
38 34 1 0 0 0 0
38 49 1 0 0 0 0
M END
> <act>
900
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL189202
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O)N
> <name>
312185
> <rdkit_smiles>
[H][C@@](Cc1ccccc1)(NC(=O)[C@@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(C)N)C(C)C)C(=O)N[C@]([H])(C(=O)O)C(C)C
> <rdkit_smiles_template>
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
> <score>
-44.94
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
570377
OpenBabel01091714493D
46 49 0 0 0 0 0 0 0 0999 V2000
8.6770 15.1370 -20.8240 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9660 14.0150 -21.4430 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4340 13.8750 -22.8780 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6160 12.8570 -23.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0040 11.4340 -23.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4750 10.8680 -22.0840 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9430 9.4050 -22.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8110 9.1710 -20.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4890 10.4390 -19.9730 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0850 11.5090 -20.9120 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2020 12.7920 -20.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5660 13.0170 -19.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9870 10.2730 -19.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 13.4410 -22.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7190 17.3580 -19.7360 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9880 16.2040 -20.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7800 16.2350 -20.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4950 16.2670 -17.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2270 17.5430 -18.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4620 18.5830 -20.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7360 14.5770 -22.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6760 10.9990 -20.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5620 9.3180 -19.2200 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0180 9.1560 -19.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4650 8.5850 -17.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4150 8.2190 -20.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7890 9.4310 -16.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1990 8.9090 -15.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2830 7.5390 -15.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9590 6.6930 -16.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5440 7.2160 -17.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6460 8.3570 -20.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0100 7.4970 -21.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1440 6.5000 -22.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9130 6.3610 -21.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5510 7.2180 -20.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8794 14.1842 -21.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3155 14.8477 -23.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3849 11.0148 -22.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1955 10.6667 -18.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7990 17.1495 -19.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6574 15.1116 -20.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7900 18.4595 -21.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9568 19.3640 -20.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6658 14.3006 -22.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0033 8.7292 -18.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 0 0 0 0
2 1 1 0 0 0 0
2 3 1 6 0 0 0
2 37 1 0 0 0 0
3 38 1 6 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 39 1 1 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 40 1 1 0 0 0
10 6 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
11 2 1 0 0 0 0
12 11 2 0 0 0 0
13 9 1 0 0 0 0
14 3 1 0 0 0 0
15 41 1 1 0 0 0
16 1 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
19 18 1 0 0 0 0
19 15 1 0 0 0 0
20 15 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 14 1 0 0 0 0
21 45 1 0 0 0 0
22 13 2 0 0 0 0
23 13 1 0 0 0 0
23 46 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 24 1 0 0 0 0
27 25 2 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
30 29 1 0 0 0 0
31 30 2 0 0 0 0
31 25 1 0 0 0 0
32 26 2 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
36 26 1 0 0 0 0
M END
> <act>
270
> <act_rel>
=
> <act_type>
IC50
> <chembl_id>
CHEMBL573550
> <dude_id>
xiap
> <dude_smiles>
CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO)N
> <name>
570377
> <rdkit_smiles>
[H][C@]12CC[C@@]([H])(C(=O)NC(c3ccccc3)c3ccccc3)N1C(=O)[C@@]([H])(NC(=O)[C@]([H])(N)CC)[C@@]([H])(CO)CC2
> <rdkit_smiles_template>
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
> <score>
-44.84
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312080
OpenBabel01091714493D
38 40 0 0 0 0 0 0 0 0999 V2000
8.8690 12.8070 -20.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1310 11.6790 -20.5950 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7190 11.5840 -20.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3160 10.1190 -20.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6510 9.4050 -21.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6020 10.3220 -20.2690 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0250 10.1300 -20.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5540 13.9450 -21.4930 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7890 12.9040 -19.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9220 15.2140 -20.8610 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3460 13.7730 -22.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4010 17.1840 -19.4590 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0230 15.8780 -20.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9070 15.4260 -19.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8440 13.7710 -22.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9620 12.4490 -23.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0260 14.9300 -23.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2570 17.0570 -17.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5170 18.2490 -19.9480 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6550 18.3710 -21.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8780 9.8070 -19.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3510 10.3190 -22.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7350 10.1310 -22.4590 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9550 8.6640 -22.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3320 8.5310 -23.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2720 9.1940 -24.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7090 10.5870 -24.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9990 11.0160 -23.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5030 12.3120 -23.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7160 13.1730 -24.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4300 12.7430 -25.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9240 11.4550 -25.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5939 10.1152 -19.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4772 13.9467 -21.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4433 17.4306 -19.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8266 15.5818 -20.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7733 19.1324 -19.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6589 10.5835 -22.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 33 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 34 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 36 1 0 0 0 0
11 8 1 0 0 0 0
12 35 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
19 37 1 0 0 0 0
20 19 1 0 0 0 0
21 7 2 0 0 0 0
22 7 1 0 0 0 0
22 38 1 0 0 0 0
23 22 1 6 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
28 23 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
31 30 1 0 0 0 0
32 27 1 0 0 0 0
32 31 2 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188062
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC2CCCc3c2cccc3)C(C)(C)C)NC
> <name>
312080
> <rdkit_smiles>
[H][C@](C)(NC)C(=O)N[C@@]([H])(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <rdkit_smiles_template>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
> <score>
-44.82
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
303123
OpenBabel01091714493D
33 34 0 0 0 0 0 0 0 0999 V2000
8.7320 12.5380 -20.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9400 11.4610 -20.4050 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7470 11.3950 -21.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1530 9.9970 -21.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4190 9.1760 -20.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1220 10.1390 -19.7810 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5870 9.8040 -19.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8830 13.5490 -21.3390 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3230 12.6930 -19.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1370 14.8720 -20.7620 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0560 13.1500 -22.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3680 17.0470 -19.8710 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1060 15.6860 -20.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9680 15.3250 -20.6750 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6060 12.0560 -23.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5300 14.3700 -23.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3920 16.9420 -18.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3040 17.9730 -20.2810 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4230 10.6100 -20.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9690 8.6080 -19.1770 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3930 8.2820 -19.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9060 8.7170 -17.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4240 9.9230 -17.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7740 9.8970 -16.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4490 8.6770 -15.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9190 7.9680 -16.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7146 10.0872 -18.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9592 13.5806 -21.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3384 17.4220 -20.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0612 15.1658 -20.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2878 18.0432 -21.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4812 18.8937 -19.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2909 7.9540 -18.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 27 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 28 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 30 1 0 0 0 0
11 8 1 0 0 0 0
12 29 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 12 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 7 2 0 0 0 0
20 7 1 0 0 0 0
20 33 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 2 0 0 0 0
24 23 1 0 0 0 0
25 24 2 0 0 0 0
26 22 1 0 0 0 0
26 25 1 0 0 0 0
M END
> <act>
220
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL182034
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCc2ccco2)N
> <name>
303123
> <rdkit_smiles>
[H][C@@](NC(=O)[C@@]([H])(C)N)(C(=O)N1CCC[C@]1([H])C(=O)NCc1ccco1)C(C)C
> <rdkit_smiles_template>
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccco1
> <score>
-44.79
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
303236
OpenBabel01091714493D
35 36 0 0 0 0 0 0 0 0999 V2000
8.7250 12.8370 -20.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0810 11.6540 -20.6300 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0700 11.1990 -21.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2410 10.1890 -20.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3970 9.4220 -20.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2640 10.5840 -19.6470 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7120 10.1700 -19.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4260 13.8420 -21.7300 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5440 13.0940 -19.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6300 15.1960 -21.2100 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3620 13.6050 -22.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8150 17.4660 -20.6590 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6060 16.0730 -21.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5170 15.7400 -21.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0580 14.6240 -24.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8140 13.7640 -22.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1670 18.4140 -22.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2510 18.3890 -21.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8560 17.4410 -19.6220 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5840 10.9850 -19.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0370 8.8940 -19.3080 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4440 8.4900 -19.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9670 8.6710 -17.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5320 9.8750 -17.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0110 10.0400 -16.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9250 9.0020 -15.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3590 7.7990 -15.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8760 7.6340 -16.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9784 10.9091 -18.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3819 13.7288 -22.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8747 17.8381 -20.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5148 15.4657 -20.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 16.8254 -18.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9978 18.3839 -19.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3285 8.2328 -19.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 29 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 30 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 32 1 0 0 0 0
11 8 1 0 0 0 0
12 31 1 1 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
18 17 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 7 2 0 0 0 0
21 7 1 0 0 0 0
21 35 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 23 1 0 0 0 0
28 27 2 0 0 0 0
M END
> <act>
81
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL361542
> <dude_id>
xiap
> <dude_smiles>
CC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCc2ccccc2)N
> <name>
303236
> <rdkit_smiles>
[H][C@@](NC(=O)[C@]([H])(N)CC)(C(=O)N1CCC[C@]1([H])C(=O)NCc1ccccc1)C(C)C
> <rdkit_smiles_template>
CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
> <score>
-44.77
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
10.3710 9.3920 -20.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8070 9.1410 -20.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0150 7.9440 -19.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4990 7.5630 -19.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8180 6.9690 -20.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3350 7.8820 -21.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4080 8.8760 -21.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0010 9.6800 -22.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5190 9.4900 -23.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4530 8.4940 -23.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8580 7.6940 -22.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2520 10.4400 -19.5230 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7280 10.1820 -19.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3390 10.6850 -18.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7740 12.6990 -20.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0160 11.5870 -20.4170 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8160 11.3000 -21.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2740 9.9610 -20.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4040 13.7940 -21.4670 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7520 12.8200 -19.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5690 9.2650 -20.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8410 15.0860 -20.9340 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0890 13.5370 -22.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4640 17.1370 -19.6040 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0140 15.8080 -20.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9070 15.3870 -19.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7140 14.6480 -23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9160 14.3760 -24.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2920 13.2650 -23.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6060 13.5210 -22.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4370 17.0930 -18.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5610 18.1930 -20.0790 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5870 18.2360 -21.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3990 14.3930 -25.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8604 10.6013 -18.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3131 13.8068 -21.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8755 8.9834 -20.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7395 15.4275 -21.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8649 19.0929 -19.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 1 1 6 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 2 0 0 0 0
7 2 1 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 9 1 0 0 0 0
11 10 2 0 0 0 0
11 6 1 0 0 0 0
12 35 1 1 0 0 0
13 12 1 0 0 0 0
13 1 1 0 0 0 0
14 13 2 0 0 0 0
16 12 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 15 1 0 0 0 0
19 36 1 6 0 0 0
20 15 2 0 0 0 0
21 18 1 0 0 0 0
21 12 1 0 0 0 0
22 19 1 0 0 0 0
22 38 1 0 0 0 0
23 19 1 0 0 0 0
24 31 1 1 0 0 0
25 22 1 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 23 1 0 0 0 0
29 28 1 0 0 0 0
30 23 1 0 0 0 0
30 29 1 0 0 0 0
32 24 1 0 0 0 0
32 39 1 0 0 0 0
33 32 1 0 0 0 0
34 27 1 0 0 0 0
34 28 1 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@@](NC(=O)C(C)NC)(C(=O)N1CCC[C@@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-44.71
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
570379
OpenBabel01091714493D
54 58 0 0 0 0 0 0 0 0999 V2000
8.8260 15.3310 -21.2070 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3290 14.1640 -21.9400 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2560 13.8940 -23.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7050 12.8190 -24.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9390 11.4180 -23.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9690 10.9770 -22.4540 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3240 9.5230 -22.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6740 9.4250 -20.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1780 10.7300 -20.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1620 11.7140 -21.2000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2240 13.0170 -20.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1830 13.3390 -19.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5780 10.5520 -19.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6180 13.4480 -22.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4690 17.3560 -19.8320 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9590 16.1560 -20.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7680 15.9320 -20.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6440 15.9770 -17.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0530 17.2510 -18.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9020 18.5790 -20.4140 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5210 13.1840 -23.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8180 14.1680 -24.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3390 15.2750 -24.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7290 13.9010 -25.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6970 12.9010 -25.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5430 12.6570 -26.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4350 13.4010 -27.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4780 14.3960 -27.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6210 14.6460 -26.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3540 11.4840 -19.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9690 9.3560 -19.0830 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3310 9.1830 -18.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3390 8.1060 -17.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2460 8.7880 -19.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2520 8.1570 -16.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2580 7.1680 -15.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3520 6.1270 -15.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4380 6.0750 -16.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4280 7.0670 -17.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5810 9.1450 -19.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4200 8.7830 -20.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9250 8.0630 -21.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5900 7.7050 -21.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7510 8.0640 -20.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3247 14.3379 -22.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3541 14.8195 -23.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9479 11.1346 -22.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5557 11.0523 -19.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5662 17.3917 -19.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7928 15.5128 -21.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1789 18.6496 -21.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2487 19.3910 -19.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9105 12.2876 -23.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3393 8.5993 -19.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 50 1 0 0 0 0
2 1 1 0 0 0 0
2 3 1 6 0 0 0
2 45 1 0 0 0 0
3 46 1 6 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 47 1 6 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 48 1 1 0 0 0
10 9 1 0 0 0 0
10 6 1 0 0 0 0
11 2 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 9 1 0 0 0 0
14 3 1 0 0 0 0
15 49 1 6 0 0 0
16 1 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
19 18 1 0 0 0 0
19 15 1 0 0 0 0
20 15 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 14 1 0 0 0 0
21 53 1 0 0 0 0
22 21 1 0 0 0 0
23 22 2 0 0 0 0
24 22 1 0 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 28 2 0 0 0 0
29 24 1 0 0 0 0
30 13 2 0 0 0 0
31 13 1 0 0 0 0
31 54 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 32 1 0 0 0 0
35 33 2 0 0 0 0
36 35 1 0 0 0 0
37 36 2 0 0 0 0
38 37 1 0 0 0 0
39 38 2 0 0 0 0
39 33 1 0 0 0 0
40 34 2 0 0 0 0
41 40 1 0 0 0 0
42 41 2 0 0 0 0
43 42 1 0 0 0 0
44 43 2 0 0 0 0
44 34 1 0 0 0 0
M END
> <act>
110
> <act_rel>
=
> <act_type>
IC50
> <chembl_id>
CHEMBL584393
> <dude_id>
xiap
> <dude_smiles>
CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CNC(=O)c5ccccc5)N
> <name>
570379
> <rdkit_smiles>
[H][C@]12CC[C@@]([H])(C(=O)NC(c3ccccc3)c3ccccc3)N1C(=O)[C@@]([H])(NC(=O)[C@]([H])(N)CC)[C@@]([H])(CNC(=O)c1ccccc1)CC2
> <rdkit_smiles_template>
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CNC(=O)c1ccccc1
> <score>
-44.63
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312123
OpenBabel01091714493D
52 54 0 0 0 0 0 0 0 0999 V2000
8.7820 12.3840 -20.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0660 11.2500 -20.5050 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8470 11.0770 -21.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 9.9150 -20.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3290 8.9800 -20.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3620 9.9640 -19.8730 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7540 9.5140 -20.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3480 13.6360 -21.0940 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7770 12.3980 -19.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7570 14.8100 -20.3200 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0020 13.6830 -22.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4500 17.1500 -19.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0280 15.9420 -20.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0330 15.9880 -21.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4690 16.7980 -18.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4980 18.2460 -19.8120 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6250 10.3350 -20.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0310 8.1990 -20.3430 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3830 7.7620 -20.6960 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6600 6.3970 -20.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5020 7.6540 -22.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0270 6.5820 -18.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3480 6.7640 -18.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6850 6.9340 -16.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6990 6.9200 -15.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3770 6.7380 -16.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0400 6.5730 -17.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5290 7.3740 -22.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6910 7.8680 -22.7940 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8060 7.7630 -24.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2730 9.1030 -24.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8060 6.6910 -24.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1010 10.0450 -24.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7910 10.8700 -23.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7160 11.7340 -23.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9480 11.7730 -25.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2620 10.9430 -26.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3400 10.0850 -26.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8900 12.6220 -25.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4610 5.7270 -25.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9610 6.7870 -24.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3141 10.0322 -18.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4557 17.4646 -19.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1135 8.4946 -20.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8264 7.5035 -24.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5648 14.7722 -19.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4852 18.4809 -20.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7828 19.0636 -19.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3240 7.5325 -20.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4814 8.0947 -22.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6793 13.1817 -24.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2265 7.5269 -23.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 42 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 11 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 46 1 0 0 0 0
12 43 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 12 1 0 0 0 0
16 12 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 7 2 0 0 0 0
18 7 1 0 0 0 0
18 49 1 0 0 0 0
19 18 1 0 0 0 0
19 44 1 1 0 0 0
20 19 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 22 2 0 0 0 0
24 23 1 0 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
27 22 1 0 0 0 0
27 26 2 0 0 0 0
28 21 2 0 0 0 0
29 21 1 0 0 0 0
29 50 1 0 0 0 0
30 29 1 0 0 0 0
30 45 1 6 0 0 0
31 30 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 33 2 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
37 36 1 0 0 0 0
38 37 2 0 0 0 0
38 33 1 0 0 0 0
39 36 1 0 0 0 0
39 51 1 0 0 0 0
40 32 2 0 0 0 0
41 32 1 0 0 0 0
41 52 1 0 0 0 0
M END
> <act>
290
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL188934
> <dude_id>
xiap
> <dude_smiles>
C[C@@H](C(=O)NC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)O)N
> <name>
312123
> <rdkit_smiles>
[H][C@@](Cc1ccc(O)cc1)(NC(=O)[C@]([H])(Cc1ccccc1)NC(=O)[C@@]1([H])CCCN1C(=O)C(C)NC(=O)[C@@]([H])(C)N)C(=O)O
> <rdkit_smiles_template>
CC(NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
> <score>
-44.58
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
312370
OpenBabel01091714493D
39 42 0 0 0 0 0 0 0 0999 V2000
8.8830 12.8220 -20.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1660 11.6820 -20.6380 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9710 11.3870 -21.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2230 10.3490 -20.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4150 9.4540 -20.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4360 10.5100 -19.8050 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8360 10.0080 -20.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4770 13.9470 -21.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8580 12.9430 -19.9520 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8700 15.2270 -20.9870 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1710 13.7780 -22.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4210 17.1990 -19.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0170 15.8820 -20.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9250 15.4110 -19.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7580 14.9200 -23.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6890 13.8050 -22.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3950 17.0830 -18.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4830 18.2450 -19.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9700 14.7790 -25.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3820 13.6370 -24.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4530 14.7520 -25.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5070 18.3570 -21.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6240 9.9340 -19.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2120 9.6420 -21.2930 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5730 9.1540 -21.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6190 7.6480 -21.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9830 7.1230 -21.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0360 7.2010 -23.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6470 8.5760 -23.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9710 9.4730 -22.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6360 10.7230 -23.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9780 11.0770 -24.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6600 10.1790 -25.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9930 8.9350 -25.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3556 10.7480 -18.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3865 13.9287 -21.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7566 15.6086 -21.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7565 19.1365 -19.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5725 9.7026 -22.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 35 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 36 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 37 1 0 0 0 0
11 8 1 0 0 0 0
12 17 1 1 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
18 12 1 0 0 0 0
18 38 1 0 0 0 0
20 16 1 0 0 0 0
20 19 1 0 0 0 0
21 15 1 0 0 0 0
21 19 1 0 0 0 0
22 18 1 0 0 0 0
23 7 2 0 0 0 0
24 7 1 0 0 0 0
24 39 1 0 0 0 0
25 24 1 6 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
30 25 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
34 29 1 0 0 0 0
M END
> <act>
10
> <act_rel>
=
> <act_type>
Kd
> <chembl_id>
CHEMBL363529
> <dude_id>
xiap
> <dude_smiles>
CC(C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3CCCc4c3cccc4)NC
> <name>
312370
> <rdkit_smiles>
[H][C@@](NC(=O)C(C)NC)(C(=O)N1CCC[C@]1([H])C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <rdkit_smiles_template>
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
> <score>
-44.56
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
303236
OpenBabel01091714493D
35 36 0 0 0 0 0 0 0 0999 V2000
8.8130 12.7910 -20.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0350 11.6920 -20.5480 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6800 11.6210 -21.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1900 10.1880 -20.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5150 9.4090 -20.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3980 10.3450 -20.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8580 10.0700 -20.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6710 13.8700 -21.5330 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6280 12.9110 -19.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0130 15.1670 -20.9420 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6130 13.5770 -22.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4070 17.2500 -19.7540 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0560 15.9160 -20.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9100 15.5170 -20.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9820 12.5220 -23.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8520 14.8620 -23.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8640 16.1340 -17.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0650 17.2370 -18.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6420 18.3090 -20.4230 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4320 10.6270 -21.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5260 9.2040 -19.5380 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9460 8.9360 -19.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6240 8.5940 -18.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7140 7.7440 -18.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3370 7.4300 -17.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8700 7.9660 -16.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7790 8.8150 -16.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1590 9.1330 -17.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2424 10.2157 -18.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 13.8951 -21.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4830 17.4395 -19.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9423 15.4908 -20.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8704 18.3172 -21.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8799 19.2117 -20.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0602 8.7512 -18.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 2 1 0 0 0 0
6 29 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 30 1 6 0 0 0
9 1 2 0 0 0 0
10 8 1 0 0 0 0
10 32 1 0 0 0 0
11 8 1 0 0 0 0
12 31 1 6 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
18 17 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 7 2 0 0 0 0
21 7 1 0 0 0 0
21 35 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 23 1 0 0 0 0
28 27 2 0 0 0 0
M END
> <act>
81
> <act_rel>
=
> <act_type>
Ki
> <chembl_id>
CHEMBL361542
> <dude_id>
xiap
> <dude_smiles>
CC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCc2ccccc2)N
> <name>
303236
> <rdkit_smiles>
[H][C@@](NC(=O)[C@]([H])(N)CC)(C(=O)N1CCC[C@]1([H])C(=O)NCc1ccccc1)C(C)C
> <rdkit_smiles_template>
CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
> <score>
-44.4
> <subset>
actives
> <uniprot_id>
P98170
> <unit>
nM
$$$$
Datasets
Models
