Ligand |
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| Ligand Name: (2E)-BUT-2-ENAL | ||
| Canonical SMILES: C/C=C/C=O | ||
| Standard InChI: InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+ | ||
| HET Code: 1BO | PubChem: 447466 | |
| DrugBank: DB04381 | ChEMBL: CHEMBL1086445 | |
| Molecular Formula: C4H6O | Mol. Weight: 70.04186 | logP: 0.7614 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 1 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | LYS 167 | A | 8.27 | 6.85 | Vinyl Carbonyl |  |
| Composite Reaction | CYS 47 | A | 0.9 | 12.37 | Vinyl Carbonyl | |
Binding Affinity |
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