Structure of PDB 2fzz Chain A Binding Site BS01 |
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| Ligand ID | 5QC |
| InChI | InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1 |
| InChIKey | DFRIQJHMGZBFOM-JOCHJYFZSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | FC(F)(F)c7nn(c2cc1c(onc1N)cc2)c6C(=O)N(c5ccc(c3ccccc3CN4CCC(O)C4)cc5)CCc67 | | CACTVS 3.341 | Nc1noc2ccc(cc12)n3nc(c4CCN(C(=O)c34)c5ccc(cc5)c6ccccc6CN7CC[C@@H](O)C7)C(F)(F)F | | OpenEye OEToolkits 1.5.0 | c1ccc(c(c1)C[N@@]2CC[C@H](C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6ccc7c(c6)c(no7)N)C4=O | | OpenEye OEToolkits 1.5.0 | c1ccc(c(c1)CN2CCC(C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6ccc7c(c6)c(no7)N)C4=O | | CACTVS 3.341 | Nc1noc2ccc(cc12)n3nc(c4CCN(C(=O)c34)c5ccc(cc5)c6ccccc6CN7CC[CH](O)C7)C(F)(F)F |
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| Formula | C31 H27 F3 N6 O3 |
| Name | 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE |
| ChEMBL | CHEMBL378093 |
| DrugBank | |
| ZINC | ZINC000014210470
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| PDB chain | 2fzz Chain A Residue 1
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| PDB | 2fzz 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. |
| Resolution | 2.2 Å |
Binding residue
(original residue number in PDB) | K96 E97 T98 Y99 E146 F174 D189 A190 C191 Q192 W215 G216 G218 C220 G226 |
Binding residue
(residue number reindexed from 1) | K82 E83 T84 Y85 E135 F162 D179 A180 C181 Q182 W205 G206 G208 C209 G216 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=30pM
PDBbind-CN: -logKd/Ki=10.52,Ki=0.03nM
BindingDB: Ki=0.03nM |
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