Ligand |
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| Ligand Name: 3-hydroxypyruvate | ||
| Canonical SMILES: OCC(=O)C(O)=O | ||
| Standard InChI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7) | ||
| HET Code: 3PY | PubChem: 964 | |
| DrugBank: DB02951 | ChEMBL: CHEMBL1230192 | |
| Molecular Formula: C3H4O4 | Mol. Weight: 104.010956 | logP: -1.3676 |
| 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 166 | A | 38.6 | 8.3 | Ketone |  |
Binding Affinity |
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