Ligand |
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| Ligand Name: PCM-0102372 | ||
| Canonical SMILES: O=S1(=O)C[C@H](C=C1)N(C(=O)CCl)c2ccccc2 | ||
| Standard InChI: InChI=1S/C12H12ClNO3S/c13-8-12(15)14(10-4-2-1-3-5-10)11-6-7-18(16,17)9-11/h1-7,11H,8-9H2/t11-/m0/s1 | ||
| HET Code: T6V | PubChem: 2002581 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H12ClNO3S | Mol. Weight: 285.02264 | logP: 1.5691 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 54.45 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 23.54 | 13.5 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |