Focused On-demand Library for ATP-binding cassette sub-family C member 2

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.

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.

Our top-notch dedicated system is used to design specialised 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

Q92887

UPID:

MRP2_HUMAN

Alternative names:

Canalicular multidrug resistance protein; Canalicular multispecific organic anion transporter 1; Multidrug resistance-associated protein 2

Alternative UPACC:

Q92887; B2RMT8; Q14022; Q5T2B1; Q92500; Q92798; Q99663; Q9UMS2

Background:

ATP-binding cassette sub-family C member 2, also known as Canalicular multidrug resistance protein, plays a crucial role in the cellular transport system. It actively transports a wide array of substrates, including drugs, toxicants, and endogenous compounds, across cell membranes by binding and hydrolyzing ATP. This protein is pivotal in the hepatobiliary excretion of bilirubin and other glucuronide conjugates, aiding in bilirubin detoxification and the excretion of sulfated bile salts.

Therapeutic significance:

The protein's involvement in Dubin-Johnson syndrome, an autosomal recessive disorder characterized by conjugated hyperbilirubinemia, highlights its clinical importance. Understanding the role of ATP-binding cassette sub-family C member 2 could open doors to potential therapeutic strategies for treating this syndrome and improving bilirubin detoxification processes.