Ligand |
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| Ligand Name: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-3-FLUORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} | ||
| HET ID: OYJ | PubChem: 11238193 | |
| DrugBank: - | ChEMBL: CHEMBL1222130 | |
| Canonical SMILES: O=C([C@H]1CN(C[C@@H]1C(=O)Nc1ccc(c(c1)F)Cl)S(=O)(=O)C)Nc1ccc(cc1F)n1ccccc1=O | ||
| Standard InChI: InChI=1S/C24H21ClF2N4O5S/c1-37(35,36)30-12-16(23(33)28-14-5-7-18(25)19(26)10-14)17(13-30)24(34)29-21-8-6-15(11-20(21)27)31-9-3-2-4-22(31)32/h2-11,16-17H,12-13H2,1H3,(H,28,33)(H,29,34)/t16-,17-/m0/s1 | ||
| Molecular Formula: C24H21ClF2N4O5S | Mol. Weight: 550.96216 | Heavy Atoms: 37 |
| Charge: 0 | Is Chiral: True | logP: 4.0186 |
| HBD: 2 | HBA: 9 | TPSA: 125.96 |
| #Bonds: 42 | #Rotatable Bonds: 8 | Shape Complexity: 0.20833333 |
| Stereocomplexity: 0.083333336 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Ki : 62 nM |
| Binding MOAD | Ki : 62 nM |