Ligand |
||
 | ||
| Ligand Name: CZ-27 | ||
| Canonical SMILES: CCCCOP(O)(=O)OC[C@@H]1O[C@H]([C@H](F)[C@H]1O)[n+]1cccc(c1)C(N)=O | ||
| Standard InChI: InChI=1S/C15H22FN2O7P/c1-2-3-7-23-26(21,22)24-9-11-13(19)12(16)15(25-11)18-6-4-5-10(8-18)14(17)20/h4-6,8,11-13,15,19H,2-3,7,9H2,1H3,(H2-,17,20,21,22)/p+1/t11-,12+,13-,15+/m0/s1 | ||
| HET Code: 27C | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H23FN2O7P+ | Mol. Weight: 393.12213 | logP: 0.6031 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 132.19 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | GLU 226 | A | 12.98 | 10.64 | Aminium Ion |  |
Binding Affinity |
||
- |