Ligand |
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| Ligand Name: 2-deoxy-2-fluoroglucose | ||
| Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](F)[C@H](O1)O | ||
| Standard InChI: InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1 | ||
| HET Code: G2F | PubChem: 445226 | |
| DrugBank: DB04282 | ChEMBL: CHEMBL1086863 | |
| Molecular Formula: C6H11FO5 | Mol. Weight: 182.05905 | logP: -2.2442 |
| 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 288 | A | 16.5 | 8.2 | Hemiacetal |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 32000000 nM |