Focused On-demand Library for Solute carrier family 12 member 3

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P55017

UPID:

S12A3_HUMAN

Alternative names:

Na-Cl cotransporter; Na-Cl symporter; Thiazide-sensitive sodium-chloride cotransporter

Alternative UPACC:

P55017; A8MSJ2; C9JNN9

Background:

The Solute Carrier Family 12 Member 3, also known as the Na-Cl cotransporter, plays a pivotal role in regulating sodium and chloride reabsorption in the kidney's distal convoluted tubules. This protein's ability to transport ions across cell membranes without the exchange of other ions makes it crucial for maintaining electrolyte balance and blood pressure. Its alternative names include Na-Cl symporter and Thiazide-sensitive sodium-chloride cotransporter, highlighting its sensitivity to certain diuretics.

Therapeutic significance:

Gitelman syndrome, an autosomal recessive disorder characterized by hypokalemic alkalosis, hypomagnesemia, and hypocalciuria, is directly linked to mutations affecting the Solute Carrier Family 12 Member 3. Understanding the role of this protein could open doors to potential therapeutic strategies, offering hope for targeted treatments that could alleviate the diverse and often debilitating symptoms of this condition.