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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop focused 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 stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

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 (cGMP-dependent protein kinase I) plays a pivotal role in the nitric oxide (NO)/cGMP signaling pathway. It is activated by GMP binding, leading to the phosphorylation of various proteins that influence cellular processes including smooth muscle contraction, platelet activation, cardiac function, and gene expression. This kinase is crucial in regulating intracellular calcium levels and smooth muscle relaxation through multiple pathways.

Therapeutic significance:

The involvement of cGMP-dependent protein kinase 1 in familial thoracic aortic aneurysm 8 highlights its potential as a therapeutic target. Understanding the role of this protein could open doors to potential therapeutic strategies for treating cardiovascular diseases characterized by alterations in smooth muscle function and vascular integrity.