Focused On-demand Library for Sodium/hydrogen exchanger 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 promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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.

partner

Reaxense

upacc

P48764

UPID:

SL9A3_HUMAN

Alternative names:

Na(+)/H(+) exchanger 3; Solute carrier family 9 member 3

Alternative UPACC:

P48764; B7ZKR2; E9PF67; Q3MIW3

Background:

Sodium/hydrogen exchanger 3 (NHE3), also known as Solute carrier family 9 member 3, is a pivotal plasma membrane Na(+)/H(+) antiporter. It facilitates the exchange of intracellular H(+) ions for extracellular Na(+) on a 1:1 stoichiometry, crucial for salt and fluid absorption and maintaining pH homeostasis. NHE3's significant presence in the kidney and intestine underscores its vital role in renal and intestinal Na(+) absorption, directly influencing blood pressure regulation.

Therapeutic significance:

NHE3's mutation is linked to Diarrhea 8, secretory sodium, congenital, a disease marked by severe watery diarrhea and abnormal sodium levels. Understanding NHE3's function and its genetic variants offers a pathway to novel treatments for this condition, highlighting the protein's therapeutic potential.