Focused On-demand Library for Histone-lysine N-methyltransferase, H3 lysine-36 specific

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q96L73

UPID:

NSD1_HUMAN

Alternative names:

Androgen receptor coactivator 267 kDa protein; Androgen receptor-associated protein of 267 kDa; H3-K36-HMTase; Lysine N-methyltransferase 3B; Nuclear receptor-binding SET domain-containing protein 1

Alternative UPACC:

Q96L73; Q96PD8; Q96RN7

Background:

Histone-lysine N-methyltransferase, H3 lysine-36 specific, also known as Nuclear receptor-binding SET domain-containing protein 1, plays a pivotal role in chromatin structure and gene expression. It specifically dimethylates Lys-36 of histone H3, influencing transcription in a context-dependent manner. This protein is also recognized by its alternative names, including Androgen receptor coactivator 267 kDa protein and H3-K36-HMTase.

Therapeutic significance:

The protein is implicated in Sotos syndrome, characterized by overgrowth and developmental delays, and Beckwith-Wiedemann syndrome, known for abdominal wall defects and overgrowth. Understanding the role of Histone-lysine N-methyltransferase, H3 lysine-36 specific, could open doors to potential therapeutic strategies for these genetic disorders.