Focused On-demand Library for Sodium/hydrogen exchanger 3

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the 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.