Focused On-demand Library for Serine/threonine-protein kinase WNK3

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 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 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.

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

Q9BYP7

UPID:

WNK3_HUMAN

Alternative names:

Protein kinase lysine-deficient 3; Protein kinase with no lysine 3

Alternative UPACC:

Q9BYP7; B1AKG2; Q5JRC1; Q6JP76; Q8TCX6; Q9HCK6

Background:

Serine/threonine-protein kinase WNK3, also known as Protein kinase lysine-deficient 3, plays a pivotal role in electrolyte homeostasis and response to hyperosmotic stress. It acts as a molecular crowding sensor, facilitating the formation of a membraneless compartment that concentrates WNK3 with its substrates, thereby promoting phosphorylation and activation of downstream kinases and ion cotransporters. This regulation is crucial for maintaining cellular ion balance.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase WNK3 could open doors to potential therapeutic strategies.