Ligand |
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| Ligand Name: (3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} | ||
| HET ID: XBV | PubChem: 24849206 | |
| DrugBank: - | ChEMBL: CHEMBL1221913 | |
| Canonical SMILES: FC(CN1C[C@@H]([C@H](C1)C(=O)Nc1ccc(cn1)Cl)C(=O)Nc1ccc(cc1F)n1ccccc1=O)F | ||
| Standard InChI: InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)/t16-,17-/m0/s1 | ||
| Molecular Formula: C24H21ClF3N5O3 | Mol. Weight: 519.90344 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 3.4992 |
| HBD: 2 | HBA: 8 | TPSA: 96.33 |
| #Bonds: 41 | #Rotatable Bonds: 9 | Shape Complexity: 0.25 |
| Stereocomplexity: 0.083333336 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 3.700000047683716 nM |
| BindingDB | Kd : 3.700000047683716 nM |
| Binding MOAD | Ki : 7 nM |