Bay11-7085

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

• Tyrosine-protein phosphatase non-receptor type 1 (Ligand list)

Related PDB

Unknown

Activity

Target	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