Estrogen-related receptor gamma (ERRγ) is involved in energy metabolism, mitochondrial functions, biogenesis and tissue repair. Disorders of ERRγ are observed at type 2 diabetes, hypoxia, metabolic syndrome and cancer. Therefore, small molecule compounds modulating ERRγ activity may have significant therapeutic potential.

OTAVAchemicals offers an Estrogen Related Receptor Gamma (ERRγ) Targeted Library (878 compounds in total). This special set of compounds has been carefully designed with combined approach that includes application of pharmacophore screening and molecular docking.

Pharmacophore screening was performed against pharmacophore model that was built on the basis of superposition of four crystals structure (complexes of ERRγ with antagonists and inverse agonists, PDB ID: 2E2R, 2EWP, 2GPU, 2ZAS). This model was optimized and validated using compounds with known modulating ERRγ activity taken from ChEMBL database. Top-scored compounds resulted from pharmacophore screening were compared with top-scored compounds from docking in crystal structure of ERRγ (PDB ID: 2GPU). Final selection from overlaped compounds was performed with inspection of intermolecular hydrophobic contacts and hydrogen bonds with key amino acid residues.

The library comprises drug-like compounds only (PAINS compounds are filtered off) and provides an excellent basis for drug discovery projects related with ERRγ.

The summary of the ERRγ Targeted Library characteristics:

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