Focused On-demand Library for Serine/threonine-protein kinase WNK1

Details

Focused On-demand Libraries - Receptor.AI 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.


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 Reaxense.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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.


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
Receptor.AI
 
UPACC
Q9H4A3

UPID:
WNK1_HUMAN

ALTERNATIVE NAMES:
Erythrocyte 65 kDa protein; Kinase deficient protein; Protein kinase lysine-deficient 1; Protein kinase with no lysine 1

ALTERNATIVE UPACC:
Q9H4A3; A1L4B0; C5HTZ5; C5HTZ6; C5HTZ7; H6WZW3; O15052; P54963; Q4VBX9; Q6IFS5; Q86WL5; Q8N673; Q96CZ6; Q9P1S9

BACKGROUND:
The Serine/threonine-protein kinase WNK1, recognized for its alternative names such as Erythrocyte 65 kDa protein, is crucial in the regulation of angiogenesis and autophagy. Beyond its kinase activity, WNK1 serves as a scaffold protein, influencing the cell membrane localization of various transporters and channels. Its kinase-defective isoform, expressed in the kidney, plays a significant role in sodium and potassium balance.

THERAPEUTIC SIGNIFICANCE:
Given WNK1's critical role in blood pressure regulation and sensory neuropathies, targeting this protein could offer novel therapeutic avenues. The connection between WNK1 and diseases like Pseudohypoaldosteronism 2C and hereditary sensory and autonomic neuropathy highlights its therapeutic potential.

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