Ligand |
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| Ligand Name: 4-chloromethylimidazole | ||
| Canonical SMILES: ClCc1c[nH]cn1 | ||
| Standard InChI: InChI=1S/C4H5ClN2/c5-1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7) | ||
| HET Code: 4MZ | PubChem: 217325 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C4H5ClN2 | Mol. Weight: 116.01413 | logP: 1.1485 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 1 | TPSA: 28.68 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 131 | A | 12.36 | 12.9 | Alkyl Halide |  |
Binding Affinity |
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