Ligand |
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| Ligand Name: CZ-46 | ||
| Canonical SMILES: O[C@H]1O[C@H](OP(O)(=O)OCCc2ccccc2)[C@@H](O)[C@@H]1F | ||
| Standard InChI: InChI=1S/C12H16FO7P/c13-9-10(14)12(19-11(9)15)20-21(16,17)18-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-15H,6-7H2,(H,16,17)/t9-,10-,11-,12+/m0/s1 | ||
| HET Code: 46Z | PubChem: 54669590 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H16FO7P | Mol. Weight: 322.06177 | logP: 0.7364 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 105.45 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | GLU 226 | A | 14.88 | 10.0 | Hemiacetal |  |
Binding Affinity |
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