Focused On-demand Library for Ubiquitin-conjugating enzyme E2 A

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

We utilise our cutting-edge, exclusive workflow to develop focused 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

P49459

UPID:

UBE2A_HUMAN

Alternative names:

E2 ubiquitin-conjugating enzyme A; RAD6 homolog A; Ubiquitin carrier protein A; Ubiquitin-protein ligase A

Alternative UPACC:

P49459; A6NFE9; A6NGR2; A6NMF5; B2R7R9; D3DWI1; Q4TTG1; Q96FX4

Background:

Ubiquitin-conjugating enzyme E2 A, also known as RAD6 homolog A, plays a pivotal role in DNA repair, transcription regulation, and cell cycle progression. It is instrumental in the ubiquitination process, facilitating the attachment of ubiquitin to substrates, a critical step in protein degradation and signaling. This enzyme's activity is essential for maintaining genomic stability and responding to DNA damage.

Therapeutic significance:

The enzyme's involvement in Intellectual developmental disorder, X-linked, syndromic, Nascimento-type, underscores its therapeutic potential. Targeting the pathways regulated by Ubiquitin-conjugating enzyme E2 A could lead to innovative treatments for this genetic disorder, highlighting the importance of understanding its biological mechanisms.