Ligand |
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| Ligand Name: N-(3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE | ||
| HET ID: LGJ | PubChem: 10232074, 135530746 | |
| DrugBank: - | ChEMBL: CHEMBL591955 | |
| Canonical SMILES: O=c1[nH]nc([nH]1)c1cccc(c1)n1nc(cc1C(=O)Nc1ccc(cc1F)c1ccccc1S(=O)(=O)C)C(F)(F)F | ||
| Standard InChI: InChI=1S/C26H18F4N6O4S/c1-41(39,40)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)31-24(37)20-13-22(26(28,29)30)35-36(20)16-6-4-5-15(11-16)23-32-25(38)34-33-23/h2-13H,1H3,(H,31,37)(H2,32,33,34,38) | ||
| Molecular Formula: C26H18F4N6O4S | Mol. Weight: 586.5175 | Heavy Atoms: 41 |
| Charge: 0 | Is Chiral: False | logP: 5.5852 |
| HBD: 3 | HBA: 8 | TPSA: 150.98 |
| #Bonds: 47 | #Rotatable Bonds: 8 | Shape Complexity: 0.07692308 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 0.5 nM |
| BindingDB | Ki : 0.5 nM |
| Binding MOAD | Ki : 0.5 nM |