Focused On-demand Library for Bile acid-CoA:amino acid N-acyltransferase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening 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.







Alternative names:

Bile acid-CoA thioesterase; Choloyl-CoA hydrolase; Glycine N-choloyltransferase; Long-chain fatty-acyl-CoA hydrolase

Alternative UPACC:

Q14032; Q3B7W9; Q96L31


Bile acid-CoA:amino acid N-acyltransferase, also known as Bile acid-CoA thioesterase, Choloyl-CoA hydrolase, Glycine N-choloyltransferase, and Long-chain fatty-acyl-CoA hydrolase, plays a pivotal role in bile acid metabolism. It catalyzes the amidation of bile acids with amino acids, enhancing their secretion and the absorption of lipids and vitamins. This enzyme also regulates free fatty acid levels by acting as an acyl-CoA thioesterase.

Therapeutic significance:

The enzyme's malfunction is linked to Bile acid conjugation defect 1, a metabolic disorder causing vitamin deficiencies and liver complications. Understanding its function could lead to treatments for this and related bile acid metabolism disorders.

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