Human Topoisomerase IIα Molecular Modeling Repository (HTopo2MMR)

Drugs/Agents acting at ATP-Binding Site

Sr.No. HT2MMR ID SMILE Notation Download Reference
1 HT2LIG000083 Oc1ccc(cc1)c1coc2cc(O)c(O)cc2c1=O PDB | SDF | MOL2 J. Nat. Prod.,1995,58,2,217
2 HT2LIG000090 Oc1c(oc2cc(O)ccc2c1=O)c1ccc(O)c(O)c1 PDB | SDF | MOL2 J. Nat. Prod.,1995,58,2,217
3 HT2LIG000093 Oc1ccc(cc1)c1coc2cc(O)cc(O)c2c1=O PDB | SDF | MOL2 J. Nat. Prod.,1995,58,2,217
4 HT2LIG000095 Oc1c(oc2cc(O)cc(O)c2c1=O)c1ccc(O)cc1O PDB | SDF | MOL2 J. Nat. Prod.,1995,58,2,217
5 HT2LIG000096 Oc1c(oc2cc(O)cc(O)c2c1=O)c1cc(O)c(O)c(O)c1 PDB | SDF | MOL2 J. Nat. Prod.,1995,58,2,217
6 HT2LIG000097 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 PDB | SDF | MOL2 J. Nat. Prod.,1995,58,2,217
7 HT2LIG000099 Oc1c(oc2cc(O)cc(O)c2c1=O)c1ccc(O)c(O)c1 PDB | SDF | MOL2 J. Nat. Prod.,1995,58,2,217
8 HT2LIG000252 COc1ccc2[C@H]3[C@@H](COc2c1)C(C)(C)OC1=C3C(=O)c2ccccc2C1=O PDB | SDF | MOL2 J. Med. Chem.,2008,51,21,6761
9 HT2LIG000253 COc1ccc2[C@@H]3[C@H](COc2c1)C(C)(C)OC1=C3C(=O)C(=O)c2ccccc12 PDB | SDF | MOL2 J. Med. Chem.,2008,51,21,6761
10 HT2LIG000255 CC1(C)OC2=C([C@H]3[C@@H]1COc1ccc4ccccc4c31)C(=O)C(=O)c1ccccc21 PDB | SDF | MOL2 J. Med. Chem.,2008,51,21,6761
11 HT2LIG000256 CC1(C)OC2=C([C@@H]3[C@H]1COc1c(Br)cc(Br)cc31)C(=O)c1ccccc1C2=O PDB | SDF | MOL2 J. Med. Chem.,2008,51,21,6761
12 HT2LIG000257 CC1(C)OC2=C([C@@H]3[C@H]1COc1ccc(Br)cc31)C(=O)c1ccccc1C2=O PDB | SDF | MOL2 J. Med. Chem.,2008,51,21,6761
13 HT2LIG000258 CC1(C)OC2=C([C@H]3[C@@H]1COc1ccc(Br)cc31)C(=O)C(=O)c1ccccc21 PDB | SDF | MOL2 J. Med. Chem.,2008,51,21,6761
14 HT2LIG000267 CC(C)(C)Nc1nc(Nc2ccc3ncsc3c2)nc2[nH]cnc12 PDB | SDF | MOL2 Bioorg. Med. Chem. Lett.,2009,19,15,4014
15 HT2LIG000268 C1CCCC(CC1)Nc1nc(Nc2ccc3ncsc3c2)nc2[nH]cnc12 PDB | SDF | MOL2 Bioorg. Med. Chem. Lett.,2009,19,15,4014
16 HT2LIG000613 CN(C)C(=S)N/N=C/c1cnc2ccccc2n1 PDB | SDF | MOL2 J. Med. Chem.,2010,53,8,3048
17 HT2LIG000615 CN(C)C(=S)N/N=C/c1ccc2cccnc2n1 PDB | SDF | MOL2 J. Med. Chem.,2010,53,8,3048
18 HT2LIG000618 CN(C)C(=S)N/N=C/c1nc2ccccc2s1 PDB | SDF | MOL2 J. Med. Chem.,2010,53,8,3048
19 HT2LIG000619 CN(C)C(=S)N/N=C/c1cc2cccnc2s1 PDB | SDF | MOL2 J. Med. Chem.,2010,53,8,3048
20 HT2LIG000621 NC(=S)N/N=C/c1nc2ccccc2c2ncccc12 PDB | SDF | MOL2 J. Med. Chem.,2010,53,8,3048
21 HT2LIG000622 CN(C)C(=S)N/N=C/c1nc2ccccc2c2ncccc12 PDB | SDF | MOL2 J. Med. Chem.,2010,53,8,3048
22 HT2LIG000683 OCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1 PDB | SDF | MOL2 Eur. J. Med. Chem.,2011,46,6,1964
23 HT2LIG000684 OCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1 PDB | SDF | MOL2 Eur. J. Med. Chem.,2011,46,6,1964
24 HT2LIG000685 OCCN(CCO)CC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1 PDB | SDF | MOL2 Eur. J. Med. Chem.,2011,46,6,1964
25 HT2LIG000686 OCCCSCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1 PDB | SDF | MOL2 Eur. J. Med. Chem.,2011,46,6,1964
26 HT2LIG000687 OCCSCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1 PDB | SDF | MOL2 Eur. J. Med. Chem.,2011,46,6,1964
27 HT2LIG000688 CCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1 PDB | SDF | MOL2 Eur. J. Med. Chem.,2011,46,6,1964
28 HT2LIG000689 OCCOCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1 PDB | SDF | MOL2 Eur. J. Med. Chem.,2011,46,6,1964
29 HT2LIG000690 Oc1cc(OCC(Cl)CSCCCl)cc2oc3ccccc3c(=O)c12 PDB | SDF | MOL2 Eur. J. Med. Chem.,2011,46,6,1964
30 HT2LIG000691 CO[C@@H]1[C@@H](OC(=O)N)[C@H](O)[C@@H](Oc2ccc3c(c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)O)OC1(C)C PDB | SDF | MOL2 Eur. J. Med. Chem.,2011,46,6,1964
31 HT2LIG000743 CN(C)c1ccc(cc1)c1nc2ccccn2c1NC(C)(C)C PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
32 HT2LIG000744 CC(C)(C)Nc1c(nc2ccccn12)c1ccc(cc1)C(=O)O PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
33 HT2LIG000746 CC(C)(C)Nc1c(nc2ccccn12)c1cccc2ccccc12 PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
34 HT2LIG000748 CC(C)(C)Nc1c(nc2ccc(Cl)cn12)c1ccc(Cl)cc1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
35 HT2LIG000749 CC(C)(C)Nc1c(nc2ccc(Cl)cn12)c1ccc(F)cc1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
36 HT2LIG000751 CC(C)(C)Nc1c(nc2ccccn12)c1ccccn1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
37 HT2LIG000753 CC(C)(C)Nc1c(nc2ncccn12)c1ccc(Cl)cc1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
38 HT2LIG000755 CC(C)(C)Nc1c(nc2cnccn12)c1ccc(Cl)cc1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
39 HT2LIG000757 CC(C)(C)Nc1c(nc2cnccn12)c1ccccc1Cl PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
40 HT2LIG000762 CCOC(=O)c1cnn2c(NC(C)(C)C)c([nH]c12)c1ccc(Cl)cc1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
41 HT2LIG000763 CCOC(=O)c1cnn2c(NC3CCCCC3)c([nH]c12)c1ccc(Cl)cc1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
42 HT2LIG000764 CC(C)(C)Nc1c(nc2[nH]c3ccccc3n12)c1ccc(Cl)cc1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
43 HT2LIG000765 Nc1c(nc2ccccn12)c1ccc(Cl)cc1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
44 HT2LIG000767 Nc1c(nc2ccc(Br)cn12)c1ccc(cc1)C#N PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
45 HT2LIG000769 COc1ccc(cc1)c1nc2cnccn2c1N PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
46 HT2LIG000770 CCOC(=O)c1cnn2c(N)c([nH]c12)c1ccc(Cl)cc1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,14,5013
47 HT2LIG000779 CCNC(=S)N/N=C(C)/c1ccccn1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,7,2391
48 HT2LIG000780 CNC(=S)N/N=C(C)/c1ccccn1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,7,2391
49 HT2LIG000784 CCNC(=S)N/N=C/c1ccccn1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,7,2391
50 HT2LIG000786 CNC(=S)N/N=C/c1ccccn1 PDB | SDF | MOL2 J. Med. Chem.,2011,54,7,2391
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