Ligand |
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| Ligand Name: 3-oxopentanedioic acid | ||
| Canonical SMILES: OC(=O)CC(=O)CC(O)=O | ||
| Standard InChI: InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10) | ||
| HET Code: 6JN | PubChem: 68328 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C5H6O5 | Mol. Weight: 146.02153 | logP: -0.4951 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 91.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 166 | A | 21.5 | 17.12 | Carboxylic Acid |  |
Binding Affinity |
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