AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for E3 ubiquitin-protein ligase TRIM50

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 high-tech, dedicated method is applied to construct targeted 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.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q86XT4

UPID:

TRI50_HUMAN

Alternative names:

RING-type E3 ubiquitin transferase TRIM50; Tripartite motif-containing protein 50

Alternative UPACC:

Q86XT4; Q2M204; Q86XT3

Background:

E3 ubiquitin-protein ligase TRIM50, also known as RING-type E3 ubiquitin transferase TRIM50 and Tripartite motif-containing protein 50, plays a pivotal role in cellular processes. It ubiquitinates Beclin-1/BECN1, enhancing its binding to ULK1 and promoting starvation-induced autophagy activation. Additionally, it interacts with p62/SQSTM1, facilitating the autophagy clearance of aggresome-associated polyubiquitinated proteins through HDAC6 interaction. TRIM50 also activates the NLRP3 inflammasome by inducing NLRP3 oligomerization, independent of its E3 ligase function.

Therapeutic significance:

Understanding the role of E3 ubiquitin-protein ligase TRIM50 could open doors to potential therapeutic strategies.

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