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
 |
 |
 |
|
 |
|---|---|---|---|---|
| XGLRKRLRKFRNKIKEK | 1,4,7-Triazacyclononane-1-glutaric acid-4,7-acetic acid |
| Identification | |
|---|---|
| ConjuPepDB ID | cpd00137 |
| Smiles | |
| Inchi Key | InChIKey=VCZTUEMQDQVDER-LVUNIPSMSA-N |
| Molecular weight | 2664.71 |
| Molecular formula | C122H221N39O27 |
| Chemical name | Peptide information |
| Sequence (one letter) | XGLRKRLRKFRNKIKEK |
| Length | 17 |
| Peptide name | N/A |
| External ID | |
|---|---|
| CAS number | 2098381-22-5 |
| Other information | |
|---|---|
| Application | Antitumor therapy, MCF-7 cells |
| Additional function | Targeting hypoxic cells, Improve stability Fluorescence- and Radiolabel imaging via chelation |
| Pharmacological class | anticancer |
| Conjugate type | amine |
| Linker | no |
| Small molecule | 1,4,7-Triazacyclononane-1-glutaric acid-4,7-acetic acid |
| Small molecule CAS | 1092370-12-1 |
| Small molecule structure | |
| Calculated properties | |
|---|---|
| LogP | -11.65174 |
| Rotatable bonds | 99 |
| H bond donor | 33 |
| H bond acceptor | 44 |
| Polar surface area (PSA) | 1094.50000 |
| Citations | |||||
|---|---|---|---|---|---|
| ID | Title | Year | Authors | Journal | DOI |
Biological characterization of novel nitroimidazole-peptide conjugates in vitro and in vivo | 2017 | Bergmann, Ralf; Splith, Katrin; Pietzsch, Jens; Bachmann, Michael; Neundorf, Ines | Journal of Peptide Science | ||
