Use the buttons at the bottom of Jsmol viewer to see different representations, ON/OFF Hydrogens, and ON/OFF rotation.
3D model is for representation purpose only.
.
.
Schematic representation of peptide, linker and drug in the peptide-drug conjugates
 |
 |
 |
|
 |
|---|---|---|---|---|
| EVNXVAEFXXXXD | PEG | Cholestanol |
| Identification | |
|---|---|
| ConjuPepDB ID | cpd00584 |
| Smiles | |
| Inchi Key | InChIKey=BICLPLBFNNVRSE-CCOIAJGVSA-N |
| Molecular weight | 2436.46 |
| Molecular formula | C119H205N15O37 |
| Chemical name | Peptide information |
| Sequence (one letter) | EVNXVAEFXXXXD |
| Length | 13 |
| Peptide name | inhibitor peptide |
| External ID | |
|---|---|
| CAS number | 1408065-73-5 |
| Other information | |
|---|---|
| Application | Neurodegenerative, Azheimer's disease, BACE1 inhibition |
| Additional function | Membrane targeting via a spacer with a raftophilic membrane anchor |
| Conjugate type | amide |
| Linker | N/A |
| Linker Type | PEG |
| Small molecule | Cholestanol |
| Small molecule CAS | 80-97-7 |
| Small molecule structure | |
| Structure method | 1H- and 13C-NMR |
| NMR solvent | CDCl3 |
| Calculated properties | |
|---|---|
| LogP | -2.90886 |
| Rotatable bonds | 102 |
| H bond donor | 18 |
| H bond acceptor | 37 |
| Polar surface area (PSA) | 730.21000 |
| Citations | |||||
|---|---|---|---|---|---|
| ID | Title | Year | Authors | Journal | DOI |
Optimization of BACE1 inhibition of tripartite structures by modification of membrane anchors, spacers and pharmacophores - development of potential agents for the treatment of Alzheimer's disease | 2012 | Linning, Philipp; Haussmann, Ute; Beyer, Isaak; Weidlich, Sebastian; Schieb, Heinke; Wiltfang, Jens; Klafki, Hans-Wolfgang; Knoelker, Hans-Joachim | Organic & Biomolecular Chemistry | ||
