Ligand |
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| Ligand Name: 5-FLUORO-BETA-L-GULOSYL FLUORIDE | ||
| Canonical SMILES: OC[C@@]1(F)[C@@H](O)[C@H](O)[C@@H]([C@@H](O1)F)O | ||
| Standard InChI: InChI=1S/C6H10F2O5/c7-5-3(11)2(10)4(12)6(8,1-9)13-5/h2-5,9-12H,1H2/t2-,3+,4+,5-,6+/m1/s1 | ||
| HET Code: GUL | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C6H10F2O5 | Mol. Weight: 200.04964 | logP: -1.947 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 1 | TPSA: 90.15 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | ASP 204 | A | 14.8 | -1.32 | Hemiacetal |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 600000 nM |