Ligand |
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| Ligand Name: 3-methanoyl-2-oxidanyl-benzoic acid | ||
| Canonical SMILES: OC(=O)c1cccc(C=O)c1O | ||
| Standard InChI: InChI=1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12) | ||
| HET Code: 7ZS | PubChem: 69117 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H6O4 | Mol. Weight: 166.02661 | logP: 0.9029 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 74.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | C | 16.11 | 6.21 | Aldehyde |  |
Binding Affinity |
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