Ligand |
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| Ligand Name: 4-chloro-2-hydroxymethylpyridine | ||
| Canonical SMILES: Clc1cc(CO)ncc1 | ||
| Standard InChI: InChI=1S/C6H6ClNO/c7-5-1-2-8-6(3-5)4-9/h1-3,9H,4H2 | ||
| HET Code: HM3 | PubChem: 2763167 | |
| DrugBank: - | ChEMBL: CHEMBL1738813 | |
| Molecular Formula: C6H6ClNO | Mol. Weight: 143.0138 | logP: 1.2273 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 33.12 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 249 | A | 14.43 | 14.2 | Aryl Halide |  |
Binding Affinity |
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