Focused On-demand Library for GATOR1 complex protein NPRL3

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, 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 top-notch dedicated system is used to design specialised 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q12980

UPID:

NPRL3_HUMAN

Alternative names:

-14 gene protein; Alpha-globin regulatory element-containing gene protein; Nitrogen permease regulator 3-like protein; Protein CGTHBA

Alternative UPACC:

Q12980; D3DU40; Q1W6H0; Q4TT56; Q92469

Background:

The GATOR1 complex protein NPRL3 plays a pivotal role in cellular metabolism by regulating the mTORC1 pathway, a key signaling pathway that responds to amino acid availability. This regulation is crucial for maintaining cellular homeostasis and responding to nutritional changes. NPRL3, through its involvement in the GATOR1 complex, inhibits mTORC1 signaling in the absence of amino acids, showcasing its integral role in cellular nutrient sensing mechanisms.

Therapeutic significance:

Given its central role in the mTORC1 pathway, NPRL3 is linked to familial focal epilepsy with variable foci 3, a condition characterized by focal seizures and potential intellectual disability or autism spectrum disorders. Understanding the role of NPRL3 could open doors to potential therapeutic strategies for treating epilepsy and related neurological conditions.