Ligand |
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| Ligand Name: 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide | ||
| HET ID: FXI | PubChem: 16741240 | |
| DrugBank: - | ChEMBL: CHEMBL1232872 | |
| Canonical SMILES: CCCCN(C1(CC1)C(=O)Nc1ccc(cc1F)c1ccccc1S(=O)(=O)C)C(=O)Nc1ccc(cc1)Cl | ||
| Standard InChI: InChI=1S/C28H29ClFN3O4S/c1-3-4-17-33(27(35)31-21-12-10-20(29)11-13-21)28(15-16-28)26(34)32-24-14-9-19(18-23(24)30)22-7-5-6-8-25(22)38(2,36)37/h5-14,18H,3-4,15-17H2,1-2H3,(H,31,35)(H,32,34) | ||
| Molecular Formula: C28H29ClFN3O4S | Mol. Weight: 558.06396 | Heavy Atoms: 38 |
| Charge: 0 | Is Chiral: False | logP: 7.5817 |
| HBD: 2 | HBA: 7 | TPSA: 103.96 |
| #Bonds: 41 | #Rotatable Bonds: 12 | Shape Complexity: 0.2857143 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 0.800000011920929 nM |
| Binding MOAD | IC50 : 0.7999999523162842 nM |