Ligand |
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| Ligand Name: PCM-0102578 | ||
| Canonical SMILES: ClCC(=O)NCc(c1)ccc(c12)OCO2 | ||
| Standard InChI: InChI=1S/C10H10ClNO3/c11-4-10(13)12-5-7-1-2-8-9(3-7)15-6-14-8/h1-3H,4-6H2,(H,12,13) | ||
| HET Code: T2Y | PubChem: 736835 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H10ClNO3 | Mol. Weight: 227.03493 | logP: 1.2703 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 47.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 21.64 | 13.45 | Halomethyl Carbonyl |  |
Binding Affinity |
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