Focused On-demand Library for cAMP-dependent protein kinase catalytic subunit alpha

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening 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.

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

P17612

UPID:

KAPCA_HUMAN

Alternative names:

Alternative UPACC:

P17612; Q32P54; Q9H2Y0; Q9NRB4; Q9NRH9

Background:

The cAMP-dependent protein kinase catalytic subunit alpha (P17612) plays a pivotal role in cellular processes by phosphorylating a wide array of substrates in both the cytoplasm and nucleus. This enzyme is crucial for various cellular functions, including glucose-mediated adipogenic differentiation, osteogenic differentiation inhibition, chondrogenesis, and the regulation of platelet activity. It also has a significant role in the phosphorylation of proteins involved in tight junctions and the Hedgehog signaling pathway, impacting embryonic development and cellular proliferation.

Therapeutic significance:

The protein's involvement in Primary pigmented nodular adrenocortical disease 4 and Cardioacrofacial dysplasia 1, diseases caused by gene variants affecting this protein, highlights its potential as a target for therapeutic intervention. Understanding the role of cAMP-dependent protein kinase catalytic subunit alpha could open doors to potential therapeutic strategies for these conditions.