Ligand |
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| Ligand Name: 2,3-difluoro-KDN | ||
| Canonical SMILES: OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](F)([C@H](F)[C@H](O)[C@H]1O)C(O)=O | ||
| Standard InChI: InChI=1S/C9H14F2O8/c10-7-5(16)4(15)6(3(14)2(13)1-12)19-9(7,11)8(17)18/h2-7,12-16H,1H2,(H,17,18)/t2-,3-,4-,5-,6+,7-,9+/m1/s1 | ||
| HET Code: FKD | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H14F2O8 | Mol. Weight: 288.06567 | logP: -3.0904 |
| HBD: 6 | HBA: 7 | |
| #Rotatable Bonds: 4 | TPSA: 147.68 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | TYR 343 | A | 18.92 | 20.3 | Alkyl Halide |  |
Binding Affinity |
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