Ligand |
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| Ligand Name: (4R)-4-hydroxy-2,5-dioxopentanoic acid | ||
| Canonical SMILES: O[C@H](CC(=O)C(O)=O)C=O | ||
| Standard InChI: InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h2-3,7H,1H2,(H,9,10)/t3-/m1/s1 | ||
| HET Code: GXS | PubChem: 118534805 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C5H6O5 | Mol. Weight: 146.02153 | logP: -1.41 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 91.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 174 | D | 8.69 | - | Ketone |  |
Binding Affinity |
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- |