Ligand |
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| Ligand Name: (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE | ||
| HET ID: 230 | PubChem: 11634458 | |
| DrugBank: DB06920 | ChEMBL: CHEMBL476186 | |
| Canonical SMILES: CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1F)n1ccccc1=O | ||
| Standard InChI: InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1 | ||
| Molecular Formula: C24H22ClFN4O4 | Mol. Weight: 484.9073 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: True | logP: 3.9738 |
| HBD: 2 | HBA: 8 | TPSA: 92.67 |
| #Bonds: 39 | #Rotatable Bonds: 8 | Shape Complexity: 0.20833333 |
| Stereocomplexity: 0.083333336 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 0.3199999928474426 nM |
| BindingDB | IC50 : 0.3199999928474426 nM, IC50 : 0.5699999928474426 nM |
| Binding MOAD | IC50 : 0.3199999928474426 nM |