Ligand |
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| Ligand Name: 2-KETOBUTYRIC ACID | ||
| Canonical SMILES: CCC(=O)C(O)=O | ||
| Standard InChI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) | ||
| HET Code: 2KT | PubChem: 58 | |
| DrugBank: DB04553 | ChEMBL: CHEMBL171246 | |
| Molecular Formula: C4H6O3 | Mol. Weight: 102.03169 | logP: 0.0501 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 161 | A | 12.08 | 6.82 | Ketone |  |
Binding Affinity |
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