Ligand |
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| Ligand Name: 2-hydroxynaphthalene-1-carbaldehyde | ||
| Canonical SMILES: c1cccc(c12)ccc(O)c2C=O | ||
| Standard InChI: InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H | ||
| HET Code: 7WO | PubChem: 12819 | |
| DrugBank: - | ChEMBL: CHEMBL3265255 | |
| Molecular Formula: C11H8O2 | Mol. Weight: 172.05243 | logP: 2.3579 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 37.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | A | 17.6 | 5.6 | Aldehyde |  |
Binding Affinity |
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