Focused On-demand Library for Phospholipid-transporting ATPase IG

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.

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.

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

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:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8NB49

UPID:

AT11C_HUMAN

Alternative names:

ATPase IQ; ATPase class VI type 11C; P4-ATPase flippase complex alpha subunit ATP11C

Alternative UPACC:

Q8NB49; Q5JT69; Q5JT70; Q5JT71; Q5JT72; Q5JT73; Q6ZND5; Q6ZU50; Q6ZUP7; Q70IJ9; Q70IK0; Q8WX24

Background:

Phospholipid-transporting ATPase IG, also known as ATPase IQ, ATPase class VI type 11C, and P4-ATPase flippase complex alpha subunit ATP11C, plays a pivotal role in cellular processes by catalyzing the ATP-driven transport of aminophospholipids across the plasma membrane. This action is crucial for maintaining the asymmetric distribution of phospholipids, which is essential for cell viability and function.

Therapeutic significance:

The protein's involvement in congenital X-linked hemolytic anemia underscores its therapeutic significance. This condition, marked by the premature destruction of erythrocytes, highlights the critical role of ATPase IG in erythrocyte survival. Understanding the role of Phospholipid-transporting ATPase IG could open doors to potential therapeutic strategies for managing this hematologic disease.