Ligand |
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| Ligand Name: (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide | ||
| HET ID: L1D | PubChem: 25210469 | |
| DrugBank: - | ChEMBL: CHEMBL515107 | |
| Canonical SMILES: O=C([C@H]1C[C@](CN1C(=O)Nc1ccc(cc1)Cl)(O)c1ccccc1)Nc1ccc(cc1F)n1ccccc1=O | ||
| Standard InChI: InChI=1S/C29H24ClFN4O4/c30-20-9-11-21(12-10-20)32-28(38)35-18-29(39,19-6-2-1-3-7-19)17-25(35)27(37)33-24-14-13-22(16-23(24)31)34-15-5-4-8-26(34)36/h1-16,25,39H,17-18H2,(H,32,38)(H,33,37)/t25-,29-/m1/s1 | ||
| Molecular Formula: C29H24ClFN4O4 | Mol. Weight: 546.9767 | Heavy Atoms: 39 |
| Charge: 0 | Is Chiral: True | logP: 4.8466 |
| HBD: 3 | HBA: 8 | TPSA: 103.67 |
| #Bonds: 44 | #Rotatable Bonds: 8 | Shape Complexity: 0.13793103 |
| Stereocomplexity: 0.06896552 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 0.07999999821186066 nM |
| BindingDB | IC50 : 0.07999999821186066 nM |
| Binding MOAD | IC50 : 0.07999999821186066 nM |