Ligand |
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| Ligand Name: 3‐oxopropanoic acid | ||
| Canonical SMILES: OC(=O)CC=O | ||
| Standard InChI: InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6) | ||
| HET Code: 3OH | PubChem: 868 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C3H4O3 | Mol. Weight: 88.016045 | logP: -0.34 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 82 | A | 8.15 | - | Aldehyde |  |
Binding Affinity |
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