Ligand |
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| Ligand Name: PCM-0102954 | ||
| Canonical SMILES: ClCC(=O)NNC(=O)c1ccccc1Cl | ||
| Standard InChI: InChI=1S/C9H8Cl2N2O2/c10-5-8(14)12-13-9(15)6-3-1-2-4-7(6)11/h1-4H,5H2,(H,12,14)(H,13,15) | ||
| HET Code: J61 | PubChem: 4848731 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H8Cl2N2O2 | Mol. Weight: 245.99628 | logP: 1.3398 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 58.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 51 | A | 6.06 | 12.31 | Halomethyl Carbonyl |  |
Binding Affinity |
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