Ligand |
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| Ligand Name: (1S,3R,4S)-3,4-dihydroxy-5-oxocyclohexane-1-carboxylic acid | ||
| Canonical SMILES: O[C@@H]1C[C@@H](CC(=O)[C@H]1O)C(O)=O | ||
| Standard InChI: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-4,6,8,10H,1-2H2,(H,11,12)/t3-,4+,6-/m0/s1 | ||
| HET Code: FT5 | PubChem: 89030338 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H10O5 | Mol. Weight: 174.05283 | logP: -1.2281 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 1 | TPSA: 94.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemiaminalization | LYS 170 | A | 15.73 | 6.45 | Ketone |  |
Binding Affinity |
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