Focused On-demand Library for GATOR1 complex protein NPRL3

Focused On-demand Libraries - Reaxense 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. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

We employ our advanced, specialised process to create 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 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

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.