Ligand |
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| Ligand Name: (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid | ||
| Canonical SMILES: O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O | ||
| Standard InChI: InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 | ||
| HET Code: 3DS | PubChem: 439774 | |
| DrugBank: DB04347 | ChEMBL: CHEMBL1230114 | |
| Molecular Formula: C7H8O5 | Mol. Weight: 172.03717 | logP: -1.308 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 1 | TPSA: 94.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 170 | A | 14.48 | 6.71 | Ketone |  |
Binding Affinity |
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