Ligand |
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| Ligand Name: 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid | ||
| HET ID: UK4 | PubChem: 134611040 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: N#Cc1ccc(c(c1)F)COc1cccc(n1)C1CCN(CC1)Cc1nc2c(n1C[C@@H]1CCO1)cc(cc2)C(=O)O | ||
| Standard InChI: InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 | ||
| Molecular Formula: C31H30FN5O4 | Mol. Weight: 555.5994 | Heavy Atoms: 41 |
| Charge: 0 | Is Chiral: True | logP: 4.82568 |
| HBD: 1 | HBA: 9 | TPSA: 113.5 |
| #Bonds: 47 | #Rotatable Bonds: 9 | Shape Complexity: 0.36666667 |
| Stereocomplexity: 0.06451613 | Ligand Type: Small Molecule | |
Binding Affinity |
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