Ligand |
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| Ligand Name: N-{2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-yl}-2-{[2-(dimethylamino)ethyl]disulfanyl}acetamide | ||
| Canonical SMILES: CN(C)CCSSCC(=O)Nc1cc(ccc1O)-c1ccc(F)cc1F | ||
| Standard InChI: InChI=1S/C18H20F2N2O2S2/c1-22(2)7-8-25-26-11-18(24)21-16-9-12(3-6-17(16)23)14-5-4-13(19)10-15(14)20/h3-6,9-10,23H,7-8,11H2,1-2H3,(H,21,24) | ||
| HET Code: D0P | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H20F2N2O2S2 | Mol. Weight: 398.0934 | logP: 4.2189 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 52.57 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 197 | A | 24.27 | 99.99 | Disulfide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 7100 nM |