Ligand |
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| Ligand Name: 2-F-mannosyl-F | ||
| Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H](F)[C@@H](O1)F | ||
| Standard InChI: InChI=1S/C6H10F2O4/c7-3-5(11)4(10)2(1-9)12-6(3)8/h2-6,9-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 | ||
| HET Code: FMF | PubChem: 17753980 | |
| DrugBank: - | ChEMBL: CHEMBL1232780 | |
| Molecular Formula: C6H10F2O4 | Mol. Weight: 184.05472 | logP: -1.267 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 1 | TPSA: 69.92 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | ASP 204 | A | 13.57 | -3.67 | Alkyl Halide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 7500000 nM |