Ligand |
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| Ligand Name: PCM-0102274 | ||
| Canonical SMILES: ClCC(=O)Nc1cccnc1Cl | ||
| Standard InChI: InChI=1S/C7H6Cl2N2O/c8-4-6(12)11-5-2-1-3-10-7(5)9/h1-3H,4H2,(H,11,12) | ||
| HET Code: T8V | PubChem: 737317 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H6Cl2N2O | Mol. Weight: 203.98572 | logP: 1.9123 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 41.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 19.48 | 13.31 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |