Ligand |
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| Ligand Name: 5-fluoro-beta-D-glucopyranose | ||
| Canonical SMILES: OC[C@]1(F)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O | ||
| Standard InChI: InChI=1S/C6H11FO6/c7-6(1-8)4(11)2(9)3(10)5(12)13-6/h2-5,8-12H,1H2/t2-,3-,4+,5-,6-/m1/s1 | ||
| HET Code: 5GF | PubChem: 66563684 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C6H11FO6 | Mol. Weight: 198.05397 | logP: -2.9242 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 1 | TPSA: 110.38 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | ASP 553 | A | 15.05 | 7.13 | Hemiacetal |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 6500000 nM |