Ligand |
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| Ligand Name: 5-Chloromethyl-5'-methyl-2,2'-bipyridine | ||
| Canonical SMILES: Cc1cnc(cc1)-c2ncc(CCl)cc2 | ||
| Standard InChI: InChI=1S/C12H11ClN2/c1-9-2-4-11(14-7-9)12-5-3-10(6-13)8-15-12/h2-5,7-8H,6H2,1H3 | ||
| HET Code: EI3 | PubChem: 121010724 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H11ClN2 | Mol. Weight: 218.06108 | logP: 3.19082 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 25.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 217 | A | 40.71 | 11.64 | Alkyl Halide |  |
Binding Affinity |
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