Ligand |
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| Ligand Name: CATECHOL | ||
| Canonical SMILES: Oc1ccccc1O | ||
| Standard InChI: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H | ||
| HET Code: CAQ | PubChem: 289 | |
| DrugBank: DB02232 | ChEMBL: CHEMBL280998 | |
| Molecular Formula: C6H6O2 | Mol. Weight: 110.03678 | logP: 1.0978 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 0 | TPSA: 40.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 322 | C | 82.89 | 11.08 | Catechol |  |
Binding Affinity |
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