Ligand |
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| Ligand Name: PCM-0102241 | ||
| Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c2cccs2 | ||
| Standard InChI: InChI=1S/C10H13ClN2O3S2/c11-8-9(14)12-3-5-13(6-4-12)18(15,16)10-2-1-7-17-10/h1-2,7H,3-6,8H2 | ||
| HET Code: T1V | PubChem: 16226903 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H13ClN2O3S2 | Mol. Weight: 308.0056 | logP: 0.8198 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 57.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 24.3 | 12.35 | Halomethyl Carbonyl |  |
Binding Affinity |
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