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Aryl Hydrocarbon Receptor (AhR) Ligands - Virtual Screen Results


TimTec Natural Products Library, NPL, was used for in silico virtual ligand screening to identify new ligands of the AhR.

Bisson, W. H., et. al. Modeling of the Aryl Hydrocarbon Receptor (AhR) Ligand Binding Domain and Its Utility in Virtual Screening to Predict New AhR Ligands. J. Med. Chem. 2009, Vol. 52, No 18., p 5635-5641


Abstract:

The aryl hydrocarbon receptor (AhR) is a ligand-activated transcription factor; the AhR Per-AhR/Arnt-Sim (PAS) domain binds ligands. We developed homology models of the AhR PAS domain to characterize previously observed intra- and interspecies differences in ligand binding using molecular docking. In silico structure-based virtual ligand screening using our model resulted in the identification of pinocembrin and 5-hydroxy-7-methoxyflavone, which promoted nuclear translocation and transcriptional activation of AhR and AhR-dependent induction of endogenous target genes.

Six compounds-activators of AhR transcription are available from TimTec stock for re-supply

Download known activators of AhR transcription

To compliment published results with relevantly diverse chemical material, TimTec assembled small collection of 167 analogs to identified in virtual screen AhR ligands. Download PDF file

TimTec Natural Products Library, NPL, was used for in silico virtual ligand screening to identify new ligands of the AhR.

Bisson, W. H., et. al. Modeling of the Aryl Hydrocarbon Receptor (AhR) Ligand Binding Domain and Its Utility in Virtual Screening to Predict New AhR Ligands. J. Med. Chem. 2009, Vol. 52, No 18., p 5635-5641


Abstract:

The aryl hydrocarbon receptor (AhR) is a ligand-activated transcription factor; the AhR Per-AhR/Arnt-Sim (PAS) domain binds ligands. We developed homology models of the AhR PAS domain to characterize previously observed intra- and interspecies differences in ligand binding using molecular docking. In silico structure-based virtual ligand screening using our model resulted in the identification of pinocembrin and 5-hydroxy-7-methoxyflavone, which promoted nuclear translocation and transcriptional activation of AhR and AhR-dependent induction of endogenous target genes.

Six compounds-activators of AhR transcription are available from TimTec stock for re-supply

Download known activators of AhR transcription

To compliment published results with relevantly diverse chemical material, TimTec assembled small collection of 167 analogs to identified in virtual screen AhR ligands. Download PDF file

ST055658

3-hydroxy-6-methyl-2-phenylchromen-4-one

252.27

ST055658

ST056012

7,8-dihydroxy-2-(2-hydroxyphenyl)chromen-4-one

270.24

ST056012

ST057541

5-hydroxy-7-methoxy-2-phenylchromen-4-one

268.27

ST057541

ST066905

7-methoxy-3-phenylchromen-4-one

252.27

ST066905

ST069324

5,7-dihydroxy-2-phenylchromen-4-one

254.24

ST069324

ST069348

6-methyl-2-phenylchromen-4-one

236.27

ST069348

 

Download known activators of AhR transcription

To compliment published results with relevantly diverse chemical material, TimTec assembled small collection of 167 analogs to identified in virtual screen AhR ligands. Download PDF file


Contact us for pricing and availability information.

Download known activators of AhR transcription

To compliment published results with relevantly diverse chemical material, TimTec assembled small collection of 167 analogs to identified in virtual screen AhR ligands. Download PDF file

BioActive Scroller

ST096084 Nateglinide

ST096084 Nateglinide

Formula: C19H27NO3MW: 317.43CAS: 105816-04-4MDL NUMBER: MFCD00875706Smiles: CC(C)C1CCC(CC1)C(=O)NC(C..
ST096085 Flupirtine maleate

ST096085 Flupirtine maleate

Formula: C19H21FN4O6MW: 420.4CAS: 75507-68-5MDL NUMBER: MFCD00941415Smiles: OC(=O)/C=C/C(O)=O.CCOC(=..
ST096086 Flibanserin

ST096086 Flibanserin

Formula: C20H21F3N4OMW: 390.41CAS: 167933-07-5MDL NUMBER: MFCD00918402Smiles: FC(F)(F)c1ccc(cc1)N1CC..