Ligand |
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| Ligand Name: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} | ||
| HET ID: RR8 | PubChem: 11455408 | |
| DrugBank: - | ChEMBL: CHEMBL1221534 | |
| Canonical SMILES: O=C([C@H]1CN(C[C@@H]1C(=O)Nc1ccc(cc1)Cl)S(=O)(=O)C)Nc1ccc(cc1F)n1ccccc1=O | ||
| Standard InChI: InChI=1S/C24H22ClFN4O5S/c1-36(34,35)29-13-18(23(32)27-16-7-5-15(25)6-8-16)19(14-29)24(33)28-21-10-9-17(12-20(21)26)30-11-3-2-4-22(30)31/h2-12,18-19H,13-14H2,1H3,(H,27,32)(H,28,33)/t18-,19-/m0/s1 | ||
| Molecular Formula: C24H22ClFN4O5S | Mol. Weight: 532.9717 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 3.8795 |
| HBD: 2 | HBA: 9 | TPSA: 125.96 |
| #Bonds: 41 | #Rotatable Bonds: 8 | Shape Complexity: 0.20833333 |
| Stereocomplexity: 0.083333336 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 15 nM |
| BindingDB | Ki : 15 nM |
| Binding MOAD | Ki : 15 nM |