Structure of PDB 4bti Chain B Binding Site BS02 |
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| Ligand ID | 7R9 |
| InChI | InChI=1S/C26H32ClF2N5O6S2/c1-32(2)16-11-13-33(15-16)25(37)17(14-30-24(36)19-9-10-21(27)41-19)31-42(38,39)20-7-5-6-18(23(20)40-26(28)29)34-12-4-3-8-22(34)35/h5-7,9-10,16-17,26,31H,3-4,8,11-15H2,1-2H3,(H,30,36)/t16-,17-/m0/s1 |
| InChIKey | GMYAFDWQODYJNI-IRXDYDNUSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.9.2 | CN(C)C1CCN(C1)C(=O)C(CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O | | ACDLabs 12.01 | O=C(NCC(C(=O)N1CCC(N(C)C)C1)NS(=O)(=O)c3cccc(N2C(=O)CCCC2)c3OC(F)F)c4sc(Cl)cc4 | | OpenEye OEToolkits 1.9.2 | CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O | | CACTVS 3.385 | CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=O)c3OC(F)F | | CACTVS 3.385 | CN(C)[CH]1CCN(C1)C(=O)[CH](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=O)c3OC(F)F |
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| Formula | C26 H32 Cl F2 N5 O6 S2 |
| Name | 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide |
| ChEMBL | CHEMBL3091501 |
| DrugBank | |
| ZINC | ZINC000098208578
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| PDB chain | 4bti Chain B Residue 1246
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| PDB | 4bti 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2-Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1-Yl)-3-Oxopropyl]Amide (Sar107375), a Selective and Potent Orally Active Dual Thrombin and Factor Xa Inhibitor. |
| Resolution | 2.3 Å |
Binding residue
(original residue number in PDB) | H57 Q61 T98 Y99 F174 A190 Q192 V213 W215 G216 E217 G219 G226 Y228 |
Binding residue
(residue number reindexed from 1) | H42 Q46 T84 Y85 F162 A180 Q182 V203 W205 G206 E207 G208 G216 Y218 |
| Annotation score | 1  |
| Binding affinity | MOAD: ic50=0.2nM
BindingDB: IC50=0.200000nM |
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