Ligand |
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| Ligand Name: 2-vinyl glyoxylate | ||
| Canonical SMILES: OC(=O)C(=O)C=C | ||
| Standard InChI: InChI=1S/C4H4O3/c1-2-3(5)4(6)7/h2H,1H2,(H,6,7) | ||
| HET Code: VGX | PubChem: 162804 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C4H4O3 | Mol. Weight: 100.016045 | logP: -0.1739 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 191 | B | 11.29 | 14.35 | Vinyl Carbonyl |  |
Binding Affinity |
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