Focused On-demand Library for Serine/threonine-protein kinase D1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
Q15139

UPID:
KPCD1_HUMAN

ALTERNATIVE NAMES:
Protein kinase C mu type; Protein kinase D; nPKC-D1; nPKC-mu

ALTERNATIVE UPACC:
Q15139; A6NL64; B2RAF6

BACKGROUND:
The Serine/threonine-protein kinase D1, known alternatively as Protein kinase D, is integral to cellular signaling, impacting cell survival, migration, differentiation, and proliferation. It functions downstream of PKC, regulating MAPK1/3 (ERK1/2) signaling, Golgi membrane trafficking, NF-kappa-B activation, and VEGFA-induced angiogenesis. Its role extends to cardiac hypertrophy, genotoxic-induced apoptosis, and the inflammatory response, highlighting its significance in health and disease.

THERAPEUTIC SIGNIFICANCE:
The association of Serine/threonine-protein kinase D1 with congenital heart defects and ectodermal dysplasia underscores its therapeutic potential. Exploring the mechanisms by which this kinase influences disease pathology could lead to innovative treatments, transforming the lives of those affected by these disorders.

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