Ligand |
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| Ligand Name: 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | ||
| HET ID: M37 | PubChem: 9915041 | |
| DrugBank: - | ChEMBL: CHEMBL151939 | |
| Canonical SMILES: NCc1ccccc1n1nc(cc1C(=O)Nc1ccc(cc1F)c1ccccc1S(=O)(=O)N)C(F)(F)F | ||
| Standard InChI: InChI=1S/C24H19F4N5O3S/c25-17-11-14(16-6-2-4-8-21(16)37(30,35)36)9-10-18(17)31-23(34)20-12-22(24(26,27)28)32-33(20)19-7-3-1-5-15(19)13-29/h1-12H,13,29H2,(H,31,34)(H2,30,35,36) | ||
| Molecular Formula: C24H19F4N5O3S | Mol. Weight: 533.498 | Heavy Atoms: 37 |
| Charge: 0 | Is Chiral: False | logP: 6.61 |
| HBD: 3 | HBA: 8 | TPSA: 141.48 |
| #Bonds: 40 | #Rotatable Bonds: 8 | Shape Complexity: 0.083333336 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.9100000262260437 nM |
| BindingDB | Ki : 0.9100000262260437 nM, Ki : 2.9000000953674316 nM |