Focused On-demand Library for Serine/threonine-protein kinase Chk1

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


Our high-tech, dedicated method is applied to construct targeted 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 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
O14757

UPID:
CHK1_HUMAN

ALTERNATIVE NAMES:
CHK1 checkpoint homolog; Cell cycle checkpoint kinase; Checkpoint kinase-1

ALTERNATIVE UPACC:
O14757; A8K934; B4DDD0; B4DSK3; B5BTY6; F5H7S4; H2BI51

BACKGROUND:
Checkpoint kinase-1, or Serine/threonine-protein kinase Chk1, is essential for DNA damage checkpoint-mediated cell cycle arrest and DNA repair activation. It negatively regulates cell cycle progression and preserves genome integrity through phosphorylation of various substrates, including CDC25 phosphatases and RAD51. Chk1's interaction with TP53 further amplifies its role in cellular response to DNA damage, making it a key player in the maintenance of genomic stability.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Serine/threonine-protein kinase Chk1 offers a pathway to novel therapeutic approaches. Given its crucial role in the DNA damage response and checkpoint regulation, targeting Chk1 could provide innovative treatments for conditions associated with defective DNA repair mechanisms.

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