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.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.
Fig. 1. The sreening 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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
O96017
UPID:
CHK2_HUMAN
Alternative names:
CHK2 checkpoint homolog; Cds1 homolog; Checkpoint kinase 2
Alternative UPACC:
O96017; A8K3Y9; B7ZBF3; B7ZBF4; B7ZBF5; Q6QA03; Q6QA04; Q6QA05; Q6QA06; Q6QA07; Q6QA08; Q6QA10; Q6QA11; Q6QA12; Q6QA13; Q9HBS5; Q9HCQ8; Q9UGF0; Q9UGF1
Background:
Serine/threonine-protein kinase Chk2, also known as CHK2 checkpoint homolog, plays a pivotal role in DNA damage response, cell cycle arrest, and apoptosis. It phosphorylates a range of effectors, including CDC25 phosphatases, BRCA2, p53/TP53, and MDM4, thereby regulating cell cycle progression, DNA repair, and apoptosis. Its activity is crucial for maintaining genomic stability and preventing the accumulation of DNA errors.
Therapeutic significance:
Chk2's involvement in Li-Fraumeni syndrome 2, prostate cancer, osteogenic sarcoma, and breast cancer underscores its critical role in cancer pathogenesis. Targeting Chk2 and its pathways offers a promising avenue for developing novel cancer therapies, particularly for tumors with genetic predispositions. Understanding the role of Serine/threonine-protein kinase Chk2 could open doors to potential therapeutic strategies.