Ligand |
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| Ligand Name: PCM-0102153 | ||
| Canonical SMILES: ClCC(=O)NC(=O)OCc1ccccc1 | ||
| Standard InChI: InChI=1S/C10H10ClNO3/c11-6-9(13)12-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13,14) | ||
| HET Code: J51 | PubChem: 7131279 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H10ClNO3 | Mol. Weight: 227.03493 | logP: 1.6782 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 55.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 51 | A | 7.15 | 12.53 | Halomethyl Carbonyl |  |
Binding Affinity |
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