Ligand |
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| Ligand Name: 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE | ||
| Canonical SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])ccc1O[C@H]2[C@H](F)[C@@H](O)[C@@H]([C@H](O2)CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)CO | ||
| Standard InChI: InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1 | ||
| HET Code: DCB | PubChem: 445981 | |
| DrugBank: DB04086 | ChEMBL: CHEMBL1232137 | |
| Molecular Formula: C18H23FN2O14 | Mol. Weight: 510.11334 | logP: -2.5169 |
| HBD: 6 | HBA: 14 | |
| #Rotatable Bonds: 8 | TPSA: 244.58 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | GLU 228 | A | 11.2 | - | Hemiacetal |  |
Binding Affinity |
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