Ligand |
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| Ligand Name: PCM-0102821 | ||
| Canonical SMILES: Cc1cccc(c1)/C=N/C(=O)CCl | ||
| Standard InChI: InChI=1S/C10H10ClNO/c1-8-3-2-4-9(5-8)7-12-10(13)6-11/h2-5,7H,6H2,1H3/b12-7+ | ||
| HET Code: J5J | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H10ClNO | Mol. Weight: 195.04509 | logP: 2.17932 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 2 | TPSA: 29.43 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 51 | A | 9.65 | 11.76 | Halomethyl Carbonyl |  |
Binding Affinity |
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