Ligand |
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| Ligand Name: (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide | ||
| HET ID: L1C | PubChem: 25210468 | |
| DrugBank: - | ChEMBL: CHEMBL474678 | |
| Canonical SMILES: O=C([C@H]1C[C@](CN1C(=O)Nc1ccc(cc1)Cl)(O)c1ccc(cc1F)F)Nc1ccc(cn1)n1ccccc1=O | ||
| Standard InChI: InChI=1S/C28H22ClF2N5O4/c29-17-4-7-19(8-5-17)33-27(39)36-16-28(40,21-10-6-18(30)13-22(21)31)14-23(36)26(38)34-24-11-9-20(15-32-24)35-12-2-1-3-25(35)37/h1-13,15,23,40H,14,16H2,(H,33,39)(H,32,34,38)/t23-,28-/m1/s1 | ||
| Molecular Formula: C28H22ClF2N5O4 | Mol. Weight: 565.9552 | Heavy Atoms: 40 |
| Charge: 0 | Is Chiral: True | logP: 4.3807 |
| HBD: 3 | HBA: 9 | TPSA: 116.56 |
| #Bonds: 45 | #Rotatable Bonds: 8 | Shape Complexity: 0.14285715 |
| Stereocomplexity: 0.071428575 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 0.10000000149011612 nM |
| BindingDB | IC50 : 0.10000000149011612 nM, IC50 : 1.3200000524520874 nM |
| Binding MOAD | IC50 : 0.10000000149011612 nM |