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.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.
Our library distinguishes itself through several key aspects:
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.