Ligand |
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| Ligand Name: 2-hydroxy-5-methoxybenzaldehyde | ||
| Canonical SMILES: COc1cc(C=O)c(O)cc1 | ||
| Standard InChI: InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3 | ||
| HET Code: 7WQ | PubChem: 95695 | |
| DrugBank: - | ChEMBL: CHEMBL3660371 | |
| Molecular Formula: C8H8O3 | Mol. Weight: 152.04735 | logP: 1.2133 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 46.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | C | 16.08 | 4.92 | Aldehyde |  |
Binding Affinity |
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