Focused On-demand Library for cGMP-dependent protein kinase 1

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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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.


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
Q13976

UPID:
KGP1_HUMAN

ALTERNATIVE NAMES:
cGMP-dependent protein kinase I

ALTERNATIVE UPACC:
Q13976; A5YM56; B3KSF3; E2PU10; P14619; Q5JP05; Q5JSJ6; Q6P5T7

BACKGROUND:
cGMP-dependent protein kinase 1, also known as cGMP-dependent protein kinase I, is a serine/threonine protein kinase integral to the NO/cGMP signaling pathway. It modulates several cellular functions by phosphorylating proteins involved in calcium modulation, smooth muscle relaxation, and platelet activation. Its action affects various physiological processes, including vascular tone regulation and cardiac performance.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in familial thoracic aortic aneurysm 8, cGMP-dependent protein kinase 1 represents a promising target for drug discovery efforts aimed at cardiovascular conditions. Its function in smooth muscle relaxation and vascular homeostasis underscores the therapeutic potential in targeting this kinase for innovative treatments.

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