Focused On-demand Library for Tyrosine-protein kinase ZAP-70

Focused On-demand Libraries - Reaxense 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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P43403

UPID:

ZAP70_HUMAN

Alternative names:

70 kDa zeta-chain associated protein; Syk-related tyrosine kinase

Alternative UPACC:

P43403; A6NFP4; Q6PIA4; Q8IXD6; Q9UBS6

Background:

Tyrosine-protein kinase ZAP-70, known for its pivotal role in T-cell signaling, is crucial for both the development and differentiation of T-cells. It acts by regulating key processes such as cell adhesion, motility, and cytokine expression. ZAP-70's interaction with the T-cell receptor and subsequent signaling cascade is essential for T-cell activation and response to antigens.

Therapeutic significance:

Given its central role in immune response, ZAP-70 is linked to diseases like Immunodeficiency 48 and multisystem autoimmune disease. Targeting ZAP-70's pathway offers a promising approach for treating these immune-related conditions, highlighting the protein's therapeutic potential.