Ligand |
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| Ligand Name: 1,5-difluoro-2,4-dinitrobenzene | ||
| Canonical SMILES: [O-][N+](=O)c1cc([N+]([O-])=O)c(F)cc1F | ||
| Standard InChI: InChI=1S/C6H2F2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H | ||
| HET Code: NIN | PubChem: 67598 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C6H2F2N2O4 | Mol. Weight: 203.99826 | logP: 1.7812 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 86.28 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | LYS 41 | A | 35.59 | 7.83 | Aryl Halide |  |
| Nucleophilic Aromatic Substitution | LYS 7 | A | 66.38 | 9.01 | Aryl Halide | |
Binding Affinity |
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