Focused On-demand Library for UDP-glucuronosyltransferase 1A1

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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Receptor.AI
 
UPACC
P22309

UPID:
UD11_HUMAN

ALTERNATIVE NAMES:
Bilirubin-specific UDPGT isozyme 1; UDP-glucuronosyltransferase 1-1; UDP-glucuronosyltransferase 1A isoform 1

ALTERNATIVE UPACC:
P22309; A6NJC3; B8K286

BACKGROUND:
The enzyme UDP-glucuronosyltransferase 1A1, known for its critical function in the glucuronidation process, enhances the solubility of lipophilic molecules for elimination. It targets a wide range of substrates, from endogenous substances like hormones to xenobiotics, playing a key role in maintaining physiological balance. Its involvement in the metabolism of bilirubin, a byproduct of heme breakdown, underscores its importance in liver function and overall health.

THERAPEUTIC SIGNIFICANCE:
Disruptions in UGT1A1 function are implicated in various hyperbilirubinemia syndromes, such as Gilbert syndrome and Crigler-Najjar syndrome. These associations underscore the therapeutic potential of targeting UGT1A1 in treating bilirubin-related diseases. The enzyme's broad substrate specificity also makes it a promising target for enhancing drug solubility and excretion.

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