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
 |
 |
 |
|
 |
|---|---|---|---|---|
| IELLQARGGC | Pemetrexed |
| Identification | |
|---|---|
| ConjuPepDB ID | cpd00740 |
| Smiles | |
| Inchi Key | InChIKey=UZZCKYZRWCERCT-KPBGDJOUSA-N |
| Molecular weight | 1552.75 |
| Molecular formula | C68H104N20O20S |
| Chemical name | Peptide information |
| Sequence (one letter) | IELLQARGGC |
| Length | 10 |
| Peptide name | lung-targeting peptide |
| External ID | |
|---|---|
| CAS number | 1350616-74-8 |
| Other information | |
|---|---|
| Application | Anticancer therapy, NCI-H358 and HL-60 cells |
| Additional function | Improve specificity and lung targeting |
| Conjugate type | sulfide |
| Linker | no |
| Small molecule | Pemetrexed |
| Small molecule CAS | 137281-23-3 |
| Small molecule structure | |
| Calculated properties | |
|---|---|
| LogP | -6.17061 |
| Rotatable bonds | 51 |
| H bond donor | 19 |
| H bond acceptor | 24 |
| Polar surface area (PSA) | 643.85000 |
| Citations | |||||
|---|---|---|---|---|---|
| ID | Title | Year | Authors | Journal | DOI |
New pemetrexed-peptide conjugates: synthesis, characterization and in vitro cytostatic effect on non-small cell lung carcinoma (NCI-H358) and human leukemia (HL-60) cells | 2011 | Miklan, Zsanett; Orban, Erika; Banoczi, Zoltan; Hudecz, Ferenc | Journal of Peptide Science | ||
