Ligand |
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| Ligand Name: PCM-0103080 | ||
| Canonical SMILES: ClCC(=O)NCc1ccc(Cl)s1 | ||
| Standard InChI: InChI=1S/C7H7Cl2NOS/c8-3-7(11)10-4-5-1-2-6(9)12-5/h1-2H,3-4H2,(H,10,11) | ||
| HET Code: J64 | PubChem: 50988904 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H7Cl2NOS | Mol. Weight: 222.96254 | logP: 2.2565 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 29.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 51 | A | 8.11 | 11.9 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |