Ligand |
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| Ligand Name: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} | ||
| HET ID: 8NC | PubChem: 46835134 | |
| DrugBank: - | ChEMBL: CHEMBL1222019 | |
| Canonical SMILES: COc1ccc(cc1F)NC(=O)[C@H]1CN(C[C@@H]1C(=O)Nc1ccc(cc1F)n1ccccc1=O)S(=O)(=O)C | ||
| Standard InChI: InChI=1S/C25H24F2N4O6S/c1-37-22-9-6-15(11-20(22)27)28-24(33)17-13-30(38(2,35)36)14-18(17)25(34)29-21-8-7-16(12-19(21)26)31-10-4-3-5-23(31)32/h3-12,17-18H,13-14H2,1-2H3,(H,28,33)(H,29,34)/t17-,18-/m0/s1 | ||
| Molecular Formula: C25H24F2N4O6S | Mol. Weight: 546.5431 | Heavy Atoms: 38 |
| Charge: 0 | Is Chiral: True | logP: 3.3738 |
| HBD: 2 | HBA: 10 | TPSA: 135.19 |
| #Bonds: 43 | #Rotatable Bonds: 9 | Shape Complexity: 0.24 |
| Stereocomplexity: 0.08 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 192 nM |
| BindingDB | Ki : 192 nM |
| Binding MOAD | Ki : 192 nM |