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]|[[:Category:Synthetic|Synthetic]]|[[:Category:Synthetic|Synthetic]][[Category:Michael addition|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:Synthetic|Synthetic]]|[[Category:Michael addition|Carbon-Sulfur Bond: Michael addition]]}} |
==Molecular Structure== | ==Molecular Structure== | ||
Revision as of 02:28, 25 July 2019
| Basic Information | |
|---|---|
| CAS Number | 196309-76-9 |
| Molecular Formula | C13H15NO2S |
| Molecular Weight | 249.33 g/mol |
| PubChem CID | 5353432 |
| Type | Synthetic |
| Bond Type | Synthetic |
Molecular Structure
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
Property and Activity
- Activity
Bay11-7085 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
- Property
Property Name Property Value Property Name Property Value Molecular Weight 249.33 g/mol Formal Charge 0 XLogP3-AA 2.7 Complexity 420 Hydrogen Bond Donor Count 0 Isotope Atom Count 0 Hydrogen Bond Acceptor Count 3 Defined Atom Stereocenter Count 0 Rotatable Bond Count 3 Undefined Atom Stereocenter Count 0 Exact Mass 249.08235 g/mol Defined Bond Stereocenter Count 1 Monoisotopic Mass 249.08235 g/mol Undefined Bond Stereocenter Count 0 Topological Polar Surface Area 66.3 A^2 Covalently-Bonded Unit Count 1 Heavy Atom Count 17 Compound Is Canonicalized Yes
Reference
- Krishnan, N., G. Bencze, et al. (2013). The anti-inflammatory compound BAY-11-7082 is a potent inhibitor of protein tyrosine phosphatases. Febs J 280(12): 2830-2841. 23578302
- Pierce, J. W., R. Schoenleber, et al. (1997). Novel inhibitors of cytokine-induced IkappaBalpha phosphorylation and endothelial cell adhesion molecule expression show anti-inflammatory effects in vivo. J Biol Chem 272(34): 21096-21103. 9261113
