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
 |
 |
 |
|
 |
|---|---|---|---|---|
| XXPRGGSVLVTGC | Methotrexate (MTX) |
| Identification | |
|---|---|
| ConjuPepDB ID | cpd00643 |
| Smiles | |
| Inchi Key | InChIKey=VQKZZAFFVUDZGN-UEZLZIPWSA-N |
| Molecular weight | 3237.46 |
| Molecular formula | C136H208N46O39S4 |
| Chemical name | Peptide information |
| Sequence (one letter) | XXPRGGSVLVTGC |
| Length | 13 |
| Peptide name | cIBR peptide (Intercellular adhesion molecule-1 (ICAM-1) fragment), dimer |
| External ID | |
|---|---|
| CAS number | 1393439-72-9 |
| Other information | |
|---|---|
| Application | Anti-inflammatoric therapy, rheumatoid arthritis |
| Additional function | Targeting leukocytes, improve stability and in vivo efficacy |
| Conjugate type | amide |
| Linker | no |
| Small molecule | Methotrexate (MTX) |
| Small molecule CAS | 59-05-2 |
| Small molecule structure | |
| Structure method | NMR |
| Calculated properties | |
|---|---|
| LogP | -17.38878 |
| Rotatable bonds | 92 |
| H bond donor | 42 |
| H bond acceptor | 59 |
| Polar surface area (PSA) | 1331.85000 |
| Citations | |||||
|---|---|---|---|---|---|
| ID | Title | Year | Authors | Journal | DOI |
Methotrexate-cIBR conjugate for targeting methotrexate to leukocytes: Conjugate stability and in vivo efficacy in suppressing rheumatoid arthritis | 2012 | Majumdar, Sumit; Anderson, Meagan E.; Xu, Christine R.; Yakovleva, Tatyana V.; Gu, Leo C.; Malefyt, Thomas R.; Siahaan, Teruna J. | Journal of Pharmaceutical Sciences | ||
