Ligand |
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| Ligand Name: SAR127303 | ||
| Canonical SMILES: FC(F)(F)C(C(F)(F)F)OC(=O)N1CCC(CC1)CNS(=O)(=O)c2ccc(Cl)cc2 | ||
| Standard InChI: InChI=1S/C16H17ClF6N2O4S/c17-11-1-3-12(4-2-11)30(27,28)24-9-10-5-7-25(8-6-10)14(26)29-13(15(18,19)20)16(21,22)23/h1-4,10,13,24H,5-9H2 | ||
| HET Code: 64D | PubChem: 54761543 | |
| DrugBank: - | ChEMBL: CHEMBL4215558 | |
| Molecular Formula: C16H17ClF6N2O4S | Mol. Weight: 482.05017 | logP: 3.9601 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 75.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 132 | A | 18.49 | - | Carbamate |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 29 nM |