Focused On-demand Library for ATP-binding cassette sub-family D member 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.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

P28288

UPID:

ABCD3_HUMAN

Alternative names:

70 kDa peroxisomal membrane protein

Alternative UPACC:

P28288; D3DT46; Q15271; Q6NUN5; Q96DA3; Q9H529

Background:

ATP-binding cassette sub-family D member 3, also known as the 70 kDa peroxisomal membrane protein, plays a crucial role in cellular lipid metabolism. It functions as a broad substrate specificity ATP-dependent transporter within the ATP-binding cassette (ABC) family. This protein facilitates the transport of various fatty acid-CoA compounds from the cytosol into the peroxisome lumen for beta-oxidation, including long-chain fatty acids (LCFA)-CoA, dicarboxylic acids-CoA, and bile acids. Additionally, it possesses fatty acyl-CoA thioesterase and ATPase activities, contributing to the regulation of LCFAs and energy metabolism.

Therapeutic significance:

The protein's involvement in Congenital bile acid synthesis defect 5, a disorder characterized by hepatosplenomegaly, hepatic fibrosis, and progressive liver failure, underscores its therapeutic significance. Understanding the role of ATP-binding cassette sub-family D member 3 could open doors to potential therapeutic strategies for treating this autosomal recessive disorder by targeting the protein's function in bile acid transport and metabolism.