Ligand |
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| Ligand Name: C1-31 | ||
| Canonical SMILES: CCSCOc1ccc(cc1NC(=O)CCl)S(=O)(=O)N2CCCCCC2 | ||
| Standard InChI: InChI=1S/C17H25ClN2O4S2/c1-2-25-13-24-16-8-7-14(11-15(16)19-17(21)12-18)26(22,23)20-9-5-3-4-6-10-20/h7-8,11H,2-6,9-10,12-13H2,1H3,(H,19,21) | ||
| HET Code: 4GB | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H25ClN2O4S2 | Mol. Weight: 420.09442 | logP: 3.518 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 75.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 32 | A | 12.77 | 12.2 | Halomethyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 221 nM |