Focused On-demand Library for cGMP-dependent protein kinase 2

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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.

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q13237

UPID:

KGP2_HUMAN

Alternative names:

cGMP-dependent protein kinase II

Alternative UPACC:

Q13237; B4DMX3; E7EPE6; O00125; O60916

Background:

cGMP-dependent protein kinase 2, also known as cGMP-dependent protein kinase II, plays a pivotal role in various physiological processes. It regulates intestinal secretion and bone growth by phosphorylating and activating CFTR on the plasma membrane. This kinase is essential for intestinal secretion in the jejunum, synaptic plasticity by acting downstream of NMDAR, and gene expression in mechanically stimulated osteoblasts, leading to the activation of MAPK pathways and induction of FOS genes.

Therapeutic significance:

The involvement of cGMP-dependent protein kinase 2 in spondylometaphyseal dysplasia, Pagnamenta type, and acromesomelic dysplasia 4, underscores its therapeutic significance. Understanding the role of this kinase could open doors to potential therapeutic strategies for these skeletal disorders, characterized by short stature and limb abnormalities, by targeting the underlying genetic variants affecting its function.