Ligand |
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| Ligand Name: PCM-0102539 | ||
| Canonical SMILES: Cc1ccc(cc1)N(C(=O)CCl)[C@@H](CS2(=O)=O)C=C2 | ||
| Standard InChI: InChI=1S/C13H14ClNO3S/c1-10-2-4-11(5-3-10)15(13(16)8-14)12-6-7-19(17,18)9-12/h2-7,12H,8-9H2,1H3/t12-/m1/s1 | ||
| HET Code: T7J | PubChem: 42157704 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H14ClNO3S | Mol. Weight: 299.0383 | logP: 1.87752 |
| 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 | 27.58 | 13.45 | Halomethyl Carbonyl |  |
Binding Affinity |
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