Ligand |
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| Ligand Name: PCM-0103016 | ||
| Canonical SMILES: [O-][N+](=O)c1ccccc1N2CCN(CC2)C(=O)CCl | ||
| Standard InChI: InChI=1S/C12H14ClN3O3/c13-9-12(17)15-7-5-14(6-8-15)10-3-1-2-4-11(10)16(18)19/h1-4H,5-9H2 | ||
| HET Code: T2J | PubChem: 10062398 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H14ClN3O3 | Mol. Weight: 283.07236 | logP: 1.4822 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 66.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 23.47 | 13.96 | Halomethyl Carbonyl |  |
Binding Affinity |
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