Ligand |
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| Ligand Name: 2-oxo-3-(imidazol-5-yl)pyruvate | ||
| Canonical SMILES: OC(=O)C(=O)\C=C\c1c[nH]cn1 | ||
| Standard InChI: InChI=1S/C7H6N2O3/c10-6(7(11)12)2-1-5-3-8-4-9-5/h1-4H,(H,8,9)(H,11,12)/b2-1+ | ||
| HET Code: 4IC | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H6N2O3 | Mol. Weight: 166.03784 | logP: 0.0766 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 83.05 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 156 | A | 8.94 | 7.32 | Ketone |  |
Binding Affinity |
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