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

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening 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.


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
Receptor.AI
 
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:
The Ubiquitin-conjugating enzyme E2 A, known for its roles in histone modification and DNA repair, is a key player in epigenetic regulation and postreplication DNA damage response. By catalyzing the monoubiquitination of histone H2B, it influences transcriptional activation and is crucial for cell cycle progression and genomic integrity.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Ubiquitin-conjugating enzyme E2 A could open doors to potential therapeutic strategies. Its direct link to Intellectual developmental disorder, X-linked, syndromic, Nascimento-type, offers a promising avenue for developing targeted therapies that address the underlying genetic causes of this condition.

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