Ligand |
||
 | ||
| Ligand Name: 2-METHOXYMALONIC ACID | ||
| Canonical SMILES: COC(C(O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C4H6O5/c1-9-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) | ||
| HET Code: E5U | PubChem: 14677212 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C4H6O5 | Mol. Weight: 134.02153 | logP: -0.8294 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 83.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 180 | A | 13.35 | - | Carboxylic Acid |  |
Binding Affinity |
||
- |