Focused On-demand Library for Histone-lysine N-methyltransferase EHMT2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q96KQ7

UPID:

EHMT2_HUMAN

Alternative names:

Euchromatic histone-lysine N-methyltransferase 2; HLA-B-associated transcript 8; Histone H3-K9 methyltransferase 3; Lysine N-methyltransferase 1C; Protein G9a

Alternative UPACC:

Q96KQ7; B0UZY2; Q14349; Q5JP83; Q5JQ92; Q5JQA1; Q5JQG3; Q6PK06; Q96MH5; Q96QD0; Q9UQL8; Q9Y331

Background:

Histone-lysine N-methyltransferase EHMT2, also known as Euchromatic histone-lysine N-methyltransferase 2, plays a pivotal role in chromatin structure and gene expression. It specifically targets 'Lys-9' of histone H3, marking it for epigenetic transcriptional repression. This enzyme is also involved in DNA replication and methylation, functioning independently of its histone methyltransferase activity. EHMT2's ability to methylate non-histone proteins, including p53, highlights its multifaceted role in cellular regulation.

Therapeutic significance:

Understanding the role of Histone-lysine N-methyltransferase EHMT2 could open doors to potential therapeutic strategies. Its involvement in key cellular processes such as DNA replication and methylation positions it as a critical target for drug discovery, aiming to modulate gene expression and chromatin structure for therapeutic benefit.