Ligand |
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| Ligand Name: (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid | ||
| Canonical SMILES: OC(=O)C(\O)=C\C=C\C=O | ||
| Standard InChI: InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3- | ||
| HET Code: 2VS | PubChem: 18639 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C6H6O4 | Mol. Weight: 142.02661 | logP: 0.268 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 74.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 302 | A | 12.08 | 17.21 | Aldehyde |  |
Binding Affinity |
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- |