Ligand |
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| Ligand Name: Pyridoxal | ||
| Canonical SMILES: Cc1ncc(CO)c(C=O)c1O | ||
| Standard InChI: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 | ||
| HET Code: UEG | PubChem: 1050 | |
| DrugBank: DB00147 | ChEMBL: CHEMBL102970 | |
| Molecular Formula: C8H9NO3 | Mol. Weight: 167.05824 | logP: 0.40042 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 70.42 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 110 | A | 31.72 | 13.25 | Aldehyde |  |
Binding Affinity |
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