Ligand |
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| Ligand Name: PCM-0102500 | ||
| Canonical SMILES: Cc1cc(no1)NC(=O)CCl | ||
| Standard InChI: InChI=1S/C6H7ClN2O2/c1-4-2-5(9-11-4)8-6(10)3-7/h2H,3H2,1H3,(H,8,9,10) | ||
| HET Code: J5G | PubChem: 566661 | |
| DrugBank: - | ChEMBL: CHEMBL1545480 | |
| Molecular Formula: C6H7ClN2O2 | Mol. Weight: 174.0196 | logP: 1.16032 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 55.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 51 | A | 9.81 | 12.2 | Halomethyl Carbonyl |  |
Binding Affinity |
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