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
 |
 |
 |
|
 |
|---|---|---|---|---|
| XEEEEEGFLGRRRRRRRR | Methotrexate |
| Identification | |
|---|---|
| ConjuPepDB ID | cpd00174 |
| Smiles | |
| Inchi Key | InChIKey=UYPGGWRCLIHLLR-DVQPEGLTSA-N |
| Molecular weight | 2722.39 |
| Molecular formula | C112H179N49O32 |
| Chemical name | Peptide information |
| Sequence (one letter) | XEEEEEGFLGRRRRRRRR |
| Length | 18 |
| Peptide name | poliargine (R8) |
| External ID | |
|---|---|
| CAS number | 1899964-37-4 |
| Other information | |
|---|---|
| Application | Anticancer therapy, breast cancer (MDA-MB-231 and MCF-7) |
| Additional function | Improve cell penetration against resistant tumor cells |
| Pharmacological class | anticancer |
| Conjugate type | amide |
| Linker | no |
| Small molecule | Methotrexate |
| Small molecule CAS | 59-05-2 |
| Small molecule structure | |
| Calculated properties | |
|---|---|
| LogP | -16.82919 |
| Rotatable bonds | 94 |
| H bond donor | 43 |
| H bond acceptor | 63 |
| Polar surface area (PSA) | 1406.94000 |
| Citations | |||||
|---|---|---|---|---|---|
| ID | Title | Year | Authors | Journal | DOI |
Cell-penetrating conjugates of pentaglutamylated methotrexate as potential anticancer drugs against resistant tumor cells | 2016 | Szabo, Ildiko; Orban, Erika; Schlosser, Gitta; Hudecz, Ferenc; Banoczi, Zoltan | European Journal of Medicinal Chemistry | ||
