Epigenetic targets are a major new category for successful drug research. Among them the protein methyltransferases (PMTs) which have crucial roles in gene transcription are an important group of enzymes that play key parts in normal physiology and human diseases. There has been a significant increase in attention towards protein arginine methyltransferases (PRMTs) which catalyze methylation of nitrogen of specific arginine residues in proteins and impact on numerous essential biological pathways by methylating different nuclear, cytoplasmic and membrane protein substrates.

Misregulation or aberrant expression of PRMTs has been found in various pathological conditions such as cancer, inflammatory diseases, virus-related diseases, cardiovascular disease, renal disease, neurodegenerative diseases, diabetes, pulmonary disorders. Potential therapeutic applications of PRMTs inhibitors are substantial interest from the perspective of drug discovery. Besides PRMTs have a mechanism of catalysis involving a small organic cofactor it is likely that the PRMTs will be similarly amenable to inhibition by small organic molecules. All this determines PRMTs as chemically tractable targets for drug discovery.

We offer the Protein Arginine Methyltransferases Targeted Library (721 compounds in total) for the early stage of drug discovery. The library has been designed with receptor-based virtual screening using crystal structures of PRMT1, PRMT3 and PRMT5. The overall procedure included precise flexible docking of Drug-like Green Collection into S-adenosylmethionine (SAM) binding pocket of PRMTs. Final selection of compounds has been made with inspection of active site’s crucial structural determinants for ligand binding, docking scores and intermolecular hydrogen bonds with key active site’s residues.

This library consists of the following compound sets:

• Protein arginine methyltransferase 1 targeted set - 106 compounds
• Protein arginine methyltransferase 3 targeted set - 262 compounds
• Protein arginine methyltransferase 5 targeted set - 381 compounds

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

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