Focused On-demand Library for E3 ubiquitin-protein ligase TRIM41

Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


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


 

Fig. 1. The screening 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.


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
Receptor.AI
 
UPACC
Q8WV44

UPID:
TRI41_HUMAN

ALTERNATIVE NAMES:
RING finger-interacting protein with C kinase; Tripartite motif-containing protein 41

ALTERNATIVE UPACC:
Q8WV44; B3KNJ6; D3DWR9; Q5BKT0; Q7L484; Q96Q10; Q9BSL8

BACKGROUND:
The E3 ubiquitin-protein ligase TRIM41 plays essential roles in antiviral defense by directly binding and ubiquitinating nucleoproteins of influenza A and vesicular stomatitis viruses, facilitating their proteasomal degradation. It also activates the antiviral response by catalyzing CGAS monoubiquitination and 'Lys-63'-linked polyubiquitylation of BCL10, triggering NF-kappa-B and IRF3 pathways activation. Additionally, TRIM41's ubiquitin-mediated degradation of substrates like protein kinase C suggests roles beyond immune response.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of E3 ubiquitin-protein ligase TRIM41 could open doors to potential therapeutic strategies.

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