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.

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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

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.