Ligand |
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| Ligand Name: PCM-0102190 | ||
| Canonical SMILES: ClCC(=O)N[C@H](C)c1cccc(Cl)c1 | ||
| Standard InChI: InChI=1S/C10H11Cl2NO/c1-7(13-10(14)6-11)8-3-2-4-9(12)5-8/h2-5,7H,6H2,1H3,(H,13,14)/t7-/m1/s1 | ||
| HET Code: T7V | PubChem: 7063653 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H11Cl2NO | Mol. Weight: 231.02177 | logP: 2.756 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 3 | TPSA: 29.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 25.23 | 12.33 | Halomethyl Carbonyl |  |
Binding Affinity |
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