Focused On-demand Library for E3 ubiquitin-protein ligase TRIM45

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.


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 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.


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
Q9H8W5

UPID:
TRI45_HUMAN

ALTERNATIVE NAMES:
RING finger protein 99

ALTERNATIVE UPACC:
Q9H8W5; Q53GN0; Q5T2K4; Q5T2K5; Q8IYV6

BACKGROUND:
The protein E3 ubiquitin-protein ligase TRIM45, known alternatively as RING finger protein 99, is integral to controlling inflammatory mechanisms. It specifically targets TAB2 for 'Lys-48'-linked polyubiquitination, facilitating its proteasomal degradation. This action is crucial for dampening the TLR-mediated immune response, placing TRIM45 at a significant juncture in the inflammatory signaling cascade.

THERAPEUTIC SIGNIFICANCE:
The exploration of E3 ubiquitin-protein ligase TRIM45's function offers promising avenues for therapeutic intervention. Given its central role in modulating the inflammatory response, targeting TRIM45 could lead to innovative treatments for managing inflammation-related conditions.

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