Ligand |
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| Ligand Name: CF022 | ||
| Canonical SMILES: OC[C@H]1[C@H]2[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)N2CCCCCCCCN=[N+]=[N-] | ||
| Standard InChI: InChI=1S/C15H28N4O4/c16-18-17-7-5-3-1-2-4-6-8-19-11-10(9-20)13(21)15(23)14(22)12(11)19/h10-15,20-23H,1-9H2/t10-,11-,12-,13+,14-,15-,19?/m0/s1 | ||
| HET Code: 66V | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H28N4O4 | Mol. Weight: 328.21106 | logP: 0.3949 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 10 | TPSA: 132.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Aziridine Opening | ASP 412 | A | 23.16 | 8.42 | Aziridine |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 51.7 nM |