Structure of PDB 2p16 Chain A Binding Site BS02 |
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| Ligand ID | GG2 |
| InChI | InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) |
| InChIKey | QNZCBYKSOIHPEH-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | COc1ccc(cc1)n2nc(C(N)=O)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O | | OpenEye OEToolkits 1.5.0 | COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O | | ACDLabs 10.04 | O=C5N(c4ccc(N3C(=O)c1c(c(nn1c2ccc(OC)cc2)C(=O)N)CC3)cc4)CCCC5 |
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| Formula | C25 H25 N5 O4 |
| Name | 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE |
| ChEMBL | CHEMBL231779 |
| DrugBank | DB06605 |
| ZINC | ZINC000011677837
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| PDB chain | 2p16 Chain A Residue 298
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| PDB | 2p16 Discovery of 1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro- 1H-pyrazolo[3,4-c]pyridine-3-carboxamide (Apixaban, BMS-562247), a Highly Potent, Selective, Efficacious, and Orally Bioavailable Inhibitor of Blood Coagulation Factor Xa. |
| Resolution | 2.3 Å |
Binding residue
(original residue number in PDB) | T98 E146 F174 A190 C191 Q192 S195 V213 W215 G216 C220 |
Binding residue
(residue number reindexed from 1) | T84 E135 F162 A180 C181 Q182 S185 V203 W205 G206 C209 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=0.08nM
PDBbind-CN: -logKd/Ki=10.10,Ki=0.08nM
BindingDB: Ki=0.08nM,IC50=210nM |
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