Focused On-demand Library for Cyclin-dependent kinase 3

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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Receptor.AI
 
UPACC
Q00526

UPID:
CDK3_HUMAN

ALTERNATIVE NAMES:
Cell division protein kinase 3

ALTERNATIVE UPACC:
Q00526

BACKGROUND:
Cyclin-dependent kinase 3 (CDK3), with its alternative name Cell division protein kinase 3, plays a critical role in eukaryotic cell cycle control, especially during the transitions between G0-G1 and G1-S phases. It forms a complex with CCNC/cyclin-C during interphase and is responsible for the phosphorylation of several key proteins including histone H1, ATF1, RB1, and CABLES1. The phosphorylation of ATF1 by CDK3 triggers transcriptional activities that promote cell proliferation and transformation. Moreover, CDK3's phosphorylation of RB1 is crucial for the transition from G0 to G1, and it supports the G1-S transition by potentially activating E2F transcription factors independently of RB1.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Cyclin-dependent kinase 3 could open doors to potential therapeutic strategies.

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