Difference between revisions of "Bay11-7085"

From Cysteinome
Jump to: navigation, search
(Related PDB)
(Reference)
 
(22 intermediate revisions by the same user not shown)
Line 2: Line 2:
 
   | __TOC__
 
   | __TOC__
 
   |}
 
   |}
{{#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==
Line 8: Line 8:
  
 
==Name and Identifier==
 
==Name and Identifier==
*SMILES<br/>
 
:CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C=CC#N
 
 
*Chemical Name/Synonyms<br/>
 
*Chemical Name/Synonyms<br/>
 
:3-((4-(1,1-dimethylethyl)phenyl)sulfonyl)-2-propenenitrile<br/>
 
:3-((4-(1,1-dimethylethyl)phenyl)sulfonyl)-2-propenenitrile<br/>
 
:(E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile
 
:(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|Ligands]])
+
*[[Tyrosine-protein phosphatase non-receptor type 1]] ([[:Category:Tyrosine-protein phosphatase non-receptor type 1|Ligand list]])
  
 
==Related PDB==
 
==Related PDB==
 
:Unknown
 
:Unknown
  
==Property and Activity==
+
==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|Ligands]][[Category:Tyrosine-protein phosphatase non-receptor type 1|Tyrosine-protein phosphatase non-receptor type 1]]
+
[[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

Error creating thumbnail: Unable to save thumbnail to destination

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/MS
Ki: 39 µM.
LC-MS/MS
IC50: 5 µM
PubMed ID 23578302 23578302 9261113
Cys site C215 C216 C178

Reference

  1. 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
  2. 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