Ligand |
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| Ligand Name: 2-METHYLMALONIC ACID | ||
| Canonical SMILES: CC(C(O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) | ||
| HET Code: DXX | PubChem: 487 | |
| DrugBank: DB04183 | ChEMBL: CHEMBL1232416 | |
| Molecular Formula: C4H6O4 | Mol. Weight: 118.02661 | logP: -0.2083 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 74.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 180 | A | 11.39 | - | Carboxylic Acid |  |
Binding Affinity |
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