Difference between revisions of "Bay11-7085"
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| − | {{#invoke:InfoboxforLigand|run|196309-76-9|C13H15NO2S|249.33 g/mol|[https://pubchem.ncbi.nlm.nih.gov/compound/5353432 5353432]|Synthetic|Carbon-Sulfur Bond: Michael addition}} | + | {{#invoke:InfoboxforLigand|run|196309-76-9|C13H15NO2S|249.33 g/mol|[https://pubchem.ncbi.nlm.nih.gov/compound/5353432 5353432]|[[:Category:Synthetic|Synthetic]]|[[:Category:Michael addition|Carbon-Sulfur Bond: Michael addition]]}} |
==Molecular Structure== | ==Molecular Structure== | ||
| − | [[File:1843.png| | + | [[File:1843.png|upleft|300px]] |
==Name and Identifier== | ==Name and Identifier== | ||
| − | * | + | *Chemical Name/Synonyms<br/> |
| − | + | :3-((4-(1,1-dimethylethyl)phenyl)sulfonyl)-2-propenenitrile<br/> | |
| − | * | + | :(E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile |
| + | *SMILES<br/> | ||
| + | :CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C=CC#N | ||
==Cysteinome Target== | ==Cysteinome Target== | ||
| + | *[[Tyrosine-protein phosphatase non-receptor type 1]] ([[:Category:Tyrosine-protein phosphatase non-receptor type 1|Ligand list]]) | ||
==Related PDB== | ==Related PDB== | ||
| + | :Unknown | ||
| − | == | + | ==Activity== |
| + | :{| class="wikitable" | ||
| + | ! | ||
| + | ! PTP1B (Homo sapiens) - P18031 | ||
| + | ! TCPTP (Homo sapiens) - P17706 | ||
| + | ! IKK-alpha (Homo sapiens) - O15111 | ||
| + | |- | ||
| + | | Experimental data | ||
| + | | Ki: 36 µM.<br/>LC-MS/MS | ||
| + | | Ki: 39 µM.<br/>LC-MS/MS | ||
| + | | IC50: 5 µM | ||
| + | |- | ||
| + | | PubMed ID | ||
| + | | 23578302 | ||
| + | | 23578302 | ||
| + | | 9261113 | ||
| + | |- | ||
| + | | Cys site | ||
| + | | C215 | ||
| + | | C216 | ||
| + | | C178 | ||
| + | |} | ||
==Reference== | ==Reference== | ||
| + | # Krishnan N, Bencze G, Cohen P, et al. '''The anti-inflammatory compound BAY-11-7082 is a potent inhibitor of protein tyrosine phosphatases[J].''' The FEBS journal, 2013, 280(12): 2830-2841. [https://www.ncbi.nlm.nih.gov/pubmed/?term=23578302 23578302]<br/> | ||
| + | # Pierce J W, Schoenleber R, Jesmok G, et al. '''Novel inhibitors of cytokine-induced IκBα phosphorylation and endothelial cell adhesion molecule expression show anti-inflammatory effects in vivo[J].''' Journal of Biological Chemistry, 1997, 272(34): 21096-21103. [https://www.ncbi.nlm.nih.gov/pubmed/?term=9261113 9261113]<br/> | ||
| − | [[Category:Ligands | + | [[Category:Ligands]] |
| + | [[Category:Tyrosine-protein phosphatase non-receptor type 1]] | ||
| + | [[Category:Synthetic]] | ||
| + | [[Category:Michael addition]] | ||
Latest revision as of 23:29, 19 August 2019
| Basic Information | |
|---|---|
| CAS Number | 196309-76-9 |
| Molecular Formula | C13H15NO2S |
| Molecular Weight | 249.33 g/mol |
| PubChem CID | 5353432 |
| Type | Synthetic |
| Bond Type | Carbon-Sulfur Bond: Michael addition |
Molecular Structure
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Name and Identifier
- Chemical Name/Synonyms
- 3-((4-(1,1-dimethylethyl)phenyl)sulfonyl)-2-propenenitrile
- (E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile
- SMILES
- CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C=CC#N
Cysteinome Target
Related PDB
- Unknown
Activity
PTP1B (Homo sapiens) - P18031 TCPTP (Homo sapiens) - P17706 IKK-alpha (Homo sapiens) - O15111 Experimental data Ki: 36 µM.
LC-MS/MSKi: 39 µM.
LC-MS/MSIC50: 5 µM PubMed ID 23578302 23578302 9261113 Cys site C215 C216 C178
Reference
- Krishnan N, Bencze G, Cohen P, et al. The anti-inflammatory compound BAY-11-7082 is a potent inhibitor of protein tyrosine phosphatases[J]. The FEBS journal, 2013, 280(12): 2830-2841. 23578302
- Pierce J W, Schoenleber R, Jesmok G, et al. Novel inhibitors of cytokine-induced IκBα phosphorylation and endothelial cell adhesion molecule expression show anti-inflammatory effects in vivo[J]. Journal of Biological Chemistry, 1997, 272(34): 21096-21103. 9261113
