Focused On-demand Library for Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 3

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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

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.

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

Q9P035

UPID:

HACD3_HUMAN

Alternative names:

3-hydroxyacyl-CoA dehydratase 3; Butyrate-induced protein 1; Protein-tyrosine phosphatase-like A domain-containing protein 1

Alternative UPACC:

Q9P035; A0PJA1; B4DRF4; Q280Z3; Q6PD63; Q8IUI5; Q8NC86; Q8NCB1; Q96T12; Q9NQA7

Background:

Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 3, also known as 3-hydroxyacyl-CoA dehydratase 3, Butyrate-induced protein 1, and Protein-tyrosine phosphatase-like A domain-containing protein 1, plays a crucial role in the elongation cycle of long-chain fatty acids. This enzyme is pivotal in the dehydration process of 3-hydroxyacyl-CoA into trans-2,3-enoyl-CoA, facilitating the production of very long-chain fatty acids (VLCFAs). These VLCFAs are essential precursors for membrane lipids and lipid mediators, indicating the enzyme's significant role in cellular processes.

Therapeutic significance:

Understanding the role of Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 3 could open doors to potential therapeutic strategies. Its involvement in insulin receptor signaling and modulation of gene expression through Rac1-signaling pathways highlights its potential in influencing metabolic and inflammatory diseases.