| 1 |
CDK2_01_005195 |
Nc1ccc(-c2nc3c(-c4ccc(N)cc4)nc4ccccc4c3c(=O)[nH]2)cc1 |
-11.403 |
| 2 |
CDK2_03_002831 |
CC(=O)N[C@@H]1CCC[C@@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)CC4)c(F)cn2)C1 |
-11.372 |
| 3 |
CDK2_03_002041 |
CC(C)c1cnn2c(NCc3ccccc3F)cc(NCCCCCCCC[NH3+])nc12 |
-11.053 |
| 4 |
CDK2_03_001478 |
OCCNc1cncc(-c2ccc3[nH]nc(N[C@H](O)c4ccccc4)c3c2)c1 |
-10.991 |
| 5 |
CDK2_03_001864 |
CC(C)n1cnc2c(NCc3ccc(N)c(N)c3)nc(N3CCC[C@@H]3CO)nc21 |
-10.866 |
| 6 |
CDK2_02_000042 |
CC(C)n1cnc2c(NCc3ccccc3O)nc(NCCCO)nc21 |
-10.820 |
| 7 |
CDK2_02_000349 |
CCc1cnn2c(NCc3cccnc3)cc(N3CCCC[C@@H]3CCO)nc12 |
-10.748 |
| 8 |
CDK2_02_000330 |
CC(C)n1cnc2c(NCc3cccnc3)nc(NC[C@@H](O)C(F)(F)F)nc21 |
-10.704 |
| 9 |
CDK2_03_002854 |
CCn1cnc2c(Nc3cccc(N)c3)nc(N3CCCC[C@@H]3CO)nc21 |
-10.520 |
| 10 |
CDK2_01_008148 |
Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(C(F)(F)F)c2)c2c1[C@H](O)c1ccccc1[C@H]2O |
-10.513 |
| 11 |
CDK2_03_003140 |
[NH3+]CCNc1cncc(-c2ccc3[nH]nc(N[C@H](O)c4ccccc4)c3c2)c1 |
-10.509 |
| 12 |
CDK2_02_000405 |
CCCCNC(=O)N1CCc2[nH]nc(NC(=O)Cc3ccc4ccccc4c3)c2C1 |
-10.507 |
| 13 |
CDK2_02_000037 |
CCc1cnn2c(NCc3cccnc3)cc([C@@H]3CCCC[C@@H]3CCO)nc12 |
-10.500 |
| 14 |
CDK2_03_000640 |
CC(C)[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1 |
-10.482 |
| 15 |
CDK2_03_001580 |
Nc1ccc(O)c(CNc2nc(N[C@H]3CC[C@@H]([NH3+])CC3)nc3c2ncn3C2CCCC2)c1 |
-10.474 |
| 16 |
CDK2_02_000486 |
CC[C@@H](Nc1nc(NCc2ccc(C(F)(F)F)nc2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-10.459 |
| 17 |
CDK2_02_001543 |
CC(C)n1cnc2c(NCc3cccc(CC[C@H]([NH3+])O)c3)nc(N3CCOCC3)nc21 |
-10.458 |
| 18 |
CDK2_03_000256 |
CNc1ccc(F)cc1-c1ccnc2[nH]c([C@H]3C[C@@H]4C[N@@H+]([C@@H](N)[C@H]5C[C@@H]([NH3+])C5)C[C@@H]4C3)cc12 |
-10.447 |
| 19 |
CDK2_03_001365 |
NCC(=O)Nc1cncc(-c2ccc3[nH]nc(N[C@H](O)c4ccccc4)c3c2)c1 |
-10.402 |
| 20 |
CDK2_02_000096 |
CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H](CO)[C@@H](O)CO)nc12 |
-10.396 |
| 21 |
CDK2_02_000393 |
CCn1cnc2c(NCc3cccc(CC[C@H]([NH3+])O)c3)nc(N3CCOCC3)nc21 |
-10.396 |
| 22 |
CDK2_02_001462 |
CC[C@@H](Nc1nc(NCc2cccc(F)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-10.378 |
| 23 |
CDK2_03_001981 |
CC[C@H](CO)Nc1cc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |
-10.364 |
| 24 |
CDK2_01_004685 |
Cc1ccc(Cn2c([C@@H](C)NC(=[NH2+])c3ccccc3)nc3ccccc32)cc1 |
-10.338 |
| 25 |
CDK2_03_002783 |
CCc1cnn2c(NCc3nc4c(F)c(F)ccc4[nH]3)cc(N3CCCC[C@@H]3CCO)nc12 |
-10.333 |
| 26 |
CDK2_03_003007 |
CC(C)n1cnc2c(NCc3cccc(N)c3)nc(N3CCC[C@@H]3CO)nc21 |
-10.322 |
| 27 |
CDK2_03_001296 |
CC(C)[C@H](CO)Nc1nc(NCc2ccc3c(c2)OCO3)c2ncn(C(C)C)c2n1 |
-10.285 |
| 28 |
CDK2_03_000858 |
CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@]3(CO)CC[NH2+]C3)nc12 |
-10.277 |
| 29 |
CDK2_03_000919 |
CC(C)n1cnc2c(NCc3ccccc3)nc(N3CC[C@@H](O)C3)nc21 |
-10.273 |
| 30 |
CDK2_02_000277 |
CC[C@@H](O)[C@@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1 |
-10.270 |
| 31 |
CDK2_03_002978 |
CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)C[C@@H](O)N3)ncc1C(F)(F)F)S(C)(=O)=O |
-10.219 |
| 32 |
CDK2_03_000642 |
COc1cccc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)c1 |
-10.182 |
| 33 |
CDK2_01_006209 |
Nc1nc2c(ncn2[C@@H]2CCN(C(=O)CP(=O)([O-])O)C2)c(=O)[nH]1 |
-10.182 |
| 34 |
CDK2_02_000353 |
Cc1cnn2c(NCc3cccnc3)cc(N3CCCC[C@@H]3CCO)nc12 |
-10.170 |
| 35 |
CDK2_01_008093 |
CCc1nn(-c2c(N)cc(N)cc2N)c2nc(Cc3cccc(O)c3)[nH]c(=O)c12 |
-10.164 |
| 36 |
CDK2_02_001168 |
CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-10.158 |
| 37 |
CDK2_03_002259 |
CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3C[C@@H](O)C[NH2+]3)nc12 |
-10.152 |
| 38 |
CDK2_03_002141 |
CC(=O)N[C@@H]1CCC[C@@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)ccn2)C1 |
-10.152 |
| 39 |
CDK2_02_000458 |
CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-10.151 |
| 40 |
CDK2_02_000519 |
CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |
-10.142 |
| 41 |
CDK2_02_000946 |
[NH3+]CC[S@@+](O)c1cc(-c2ccccn2)c2c3c(ccc(F)c13)N[C@@H]2O |
-10.135 |
| 42 |
CDK2_03_000083 |
CC(=O)N[C@@H]1CC[C@@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(N)cn2)C1 |
-10.134 |
| 43 |
CDK2_02_000959 |
NC(=O)[C@@H](Cc1ccc2ccccc2c1)Nc1cc(C2CC2)[nH]n1 |
-10.121 |
| 44 |
CDK2_02_001524 |
CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |
-10.118 |
| 45 |
CDK2_03_001142 |
C[N@H+]1CCC[C@@H](c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1 |
-10.117 |
| 46 |
CDK2_03_002208 |
Nc1cccc(Nc2ncnc3[nH]nc(-c4cccc(O)c4)c23)c1 |
-10.106 |
| 47 |
CDK2_02_001004 |
CCCCNC(=O)N1CCc2[nH]nc(NC(=O)Cc3ccccc3F)c2C1 |
-10.101 |
| 48 |
CDK2_03_002060 |
Cc1nc2c(F)cc(-c3nc(Nc4ccc(CNC(=O)C[C@H]([NH3+])O)cc4)ncc3F)cc2n1C(C)C |
-10.076 |
| 49 |
CDK2_01_000146 |
CCn1cnc2c(Nc3ccc(CC(=O)N[C@@H](N)[NH3+])cc3)nc(C)nc21 |
-10.073 |
| 50 |
CDK2_03_000789 |
Nc1ccc(CNc2ccc3ncc(-c4ccc(C(=O)NC[C@H]5CCC[NH2+]5)cc4)n3n2)cc1N |
-10.069 |
| 51 |
CDK2_03_000697 |
Nc1cccc(Nc2nc(Nc3ccc4nc[nH]c4c3)ncc2C(F)(F)F)c1 |
-10.045 |
| 52 |
CDK2_03_000922 |
CC[C@@H](O)CCc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |
-10.030 |
| 53 |
CDK2_03_000580 |
COc1ccccc1CNc1nc(N2CCC[C@@H]2CO)nc2c1ncn2C(C)C |
-10.009 |
| 54 |
CDK2_03_001080 |
CC(C)n1cnc2c(NCc3ccccc3)nc(N[C@@H](CO)c3ccccc3)nc21 |
-9.995 |
| 55 |
CDK2_02_000996 |
COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1 |
-9.977 |
| 56 |
CDK2_03_002894 |
Cc1cnn2c(NC3CC3)cc(-c3n[nH]c4ccc(N[C@@H](C)O)cc34)nc12 |
-9.969 |
| 57 |
CDK2_02_000272 |
CC(C)c1cnn2c(Nc3cccc(N)c3)nc(N[C@@H](CO)C(C)C)nc12 |
-9.969 |
| 58 |
CDK2_02_000430 |
C[NH2+]C1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)CC1 |
-9.955 |
| 59 |
CDK2_03_000404 |
CC(C)n1cnc2c(NCc3ccc(N)cc3)nc(N3CCC[C@@H]3CO)nc21 |
-9.947 |
| 60 |
CDK2_03_002734 |
COc1cc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)cc(OC)c1 |
-9.939 |
| 61 |
CDK2_03_001916 |
FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccc2[nH]c[nH+]c2c1 |
-9.927 |
| 62 |
CDK2_03_000350 |
CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC[C@@H]3CO)nc21 |
-9.910 |
| 63 |
CDK2_01_006009 |
C[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)C[C@H]1n1cnc2c(=O)[nH]c(N)nc21 |
-9.905 |
| 64 |
CDK2_02_000987 |
CC[C@@H](Nc1nc(NCc2ccc(C)nc2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-9.903 |
| 65 |
CDK2_03_000620 |
CC(=O)N[C@@H]1CCC[C@@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)CC4)ccn2)C1 |
-9.889 |
| 66 |
CDK2_03_001108 |
O[C@H]1CC[C@@H](Nc2nc(NCc3ccc(-c4ccco4)nc3)c3ncn(C4CCCC4)c3n2)CC1 |
-9.888 |
| 67 |
CDK2_02_001174 |
CC(C)n1cnc2c(NCc3cccnc3)nc(NC[C@@H](C)O)nc21 |
-9.882 |
| 68 |
CDK2_02_001204 |
CC(C)COc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(C(C)C)c2n1 |
-9.881 |
| 69 |
CDK2_03_001917 |
CC(C)n1cnc2c(Nc3ccc(N)c(N)c3)nc(N3CCC[C@@H]3CO)nc21 |
-9.866 |
| 70 |
CDK2_03_001354 |
CC(C)n1cnc2c(NCc3ccccc3)nc(CC[C@@](C)(O)c3ccccc3)nc21 |
-9.864 |
| 71 |
CDK2_02_000679 |
Cc1cnn2c(NCc3cccnc3)cc(-c3ccccc3F)nc12 |
-9.859 |
| 72 |
CDK2_02_000406 |
NC(=O)Cc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 |
-9.847 |
| 73 |
CDK2_03_001846 |
CC(C)[C@H](CO)Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)c2ncn(C(C)C)c2n1 |
-9.842 |
| 74 |
CDK2_03_001411 |
NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4nc[nH]c4c3)n2)cc1 |
-9.839 |
| 75 |
CDK2_03_001364 |
COc1ccc(CNc2nc(N[C@@H](CO)CC(C)C)nc3c2ncn3C(C)C)cc1 |
-9.836 |
| 76 |
CDK2_02_001056 |
CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCC[NH3+])nc12 |
-9.832 |
| 77 |
CDK2_02_000674 |
NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 |
-9.793 |
| 78 |
CDK2_02_000590 |
NC(=O)N1CCc2[nH]nc(NC(=O)Cc3ccccc3)c2C1 |
-9.785 |
| 79 |
CDK2_03_001583 |
CNc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4nc[nH]c4c3)n2)cc1NC |
-9.784 |
| 80 |
CDK2_01_002523 |
Cc1cc([C@H]([NH3+])N2CCc3c(n(Cc4ccc(N)cc4)c4ccccc34)C2)ccc1N |
-9.775 |
| 81 |
CDK2_02_001515 |
CC[C@@H](Nc1nc(NCc2cccc(N)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O |
-9.771 |
| 82 |
CDK2_03_001647 |
CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H]3C[NH2+]C[C@H]3O)nc12 |
-9.764 |
| 83 |
CDK2_02_000543 |
CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@@H]([NH3+])CC3)nc12 |
-9.756 |
| 84 |
CDK2_01_005127 |
[NH3+]C[C@@H](O)CNC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1 |
-9.747 |
| 85 |
CDK2_03_000170 |
Cc1cncc(-c2ccc3[nH]nc(N[C@H](O)c4ccccc4)c3c2)c1 |
-9.744 |
| 86 |
CDK2_02_000258 |
CCn1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@@H]3CCO)nc21 |
-9.735 |
| 87 |
CDK2_01_006608 |
COc1ccc(CNc2nc(NCCO)nc3c2ncn3C(C)C)cc1 |
-9.733 |
| 88 |
CDK2_01_000872 |
O=c1cc([C@@H](O)NCC[NH2+]C[C@@H](O)C(F)(F)F)[nH]c2c1c(-c1ccccc1)c(O)n2Cc1ccccc1 |
-9.732 |
| 89 |
CDK2_03_001598 |
CCC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |
-9.726 |
| 90 |
CDK2_02_000021 |
CC(C)[C@H](CO)Nc1nc(NCc2cccc(O)c2)c2ncn(C(C)C)c2n1 |
-9.725 |
| 91 |
CDK2_02_000613 |
CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O |
-9.720 |
| 92 |
CDK2_03_002900 |
Cc1ccc(Oc2nc(Nc3ccc4nc[nH]c4c3)ncc2C(F)(F)F)cc1 |
-9.716 |
| 93 |
CDK2_03_000033 |
COc1ccc(F)cc1-c1ccnc2[nH]c([C@H]3CC[N@H+](CC(N)=O)CC3)cc12 |
-9.714 |
| 94 |
CDK2_03_002775 |
CC(C)(O)CNc1nc(NCc2ccc(-c3ccco3)nc2)c2ncn(C3CCCC3)c2n1 |
-9.712 |
| 95 |
CDK2_03_001869 |
Cc1cccc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)c1 |
-9.712 |
| 96 |
CDK2_03_001112 |
CNc1ccc(F)cc1-c1ccnc2[nH]c([C@H]3CC[N@H+]([C@H]4CC[C@@H]([C@@H](N)[NH3+])CC4)CC3)cc12 |
-9.686 |
| 97 |
CDK2_02_000390 |
Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OC[C@H](O)C[NH+](C)C)cc2)n1 |
-9.683 |
| 98 |
CDK2_03_002695 |
[NH3+]CCOc1cncc(-c2ccc3[nH]nc(N[C@H](O)c4ccccc4)c3c2)c1 |
-9.682 |
| 99 |
CDK2_03_002848 |
O=C1CCCN1c1cccc(-c2ccnc3[nH]c(C4CC[NH2+]CC4)cc23)n1 |
-9.678 |
| 100 |
CDK2_03_000343 |
COc1ccc(Nc2nc(Nc3ccc4nc[nH]c4c3)ncc2C(F)(F)F)cc1 |
-9.678 |
Datasets
Models
