Ligand |
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| Ligand Name: 2F-DNPX | ||
| Canonical SMILES: O[C@@H]1CO[C@@H]([C@H](F)[C@H]1O)Oc2c([N+]([O-])=O)cc([N+]([O-])=O)cc2 | ||
| Standard InChI: InChI=1S/C11H11FN2O8/c12-9-10(16)7(15)4-21-11(9)22-8-2-1-5(13(17)18)3-6(8)14(19)20/h1-3,7,9-11,15-16H,4H2/t7-,9-,10+,11-/m1/s1 | ||
| HET Code: DFX | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H11FN2O8 | Mol. Weight: 318.04996 | logP: 0.298 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 4 | TPSA: 145.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | GLU 277 | A | 12.35 | 11.23 | Acetal |  |
Binding Affinity |
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