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

Details

Focused On-demand Libraries - Receptor.AI 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. 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.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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.


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
Receptor.AI
 
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:
The Multidrug resistance-associated protein 2, a key player in the ATP-binding cassette (ABC) family, facilitates the active transport of various conjugated organic anions and anticancer drugs across cell membranes. Its ability to mediate the hepatobiliary excretion of mono- and bis-glucuronidated bilirubin molecules underscores its vital role in the body's detoxification pathways.

THERAPEUTIC SIGNIFICANCE:
Given its critical function in transporting anticancer drugs and its association with Dubin-Johnson syndrome, the protein presents a significant target for drug discovery efforts. Exploring the therapeutic potential of targeting ATP-binding cassette sub-family C member 2 could lead to breakthroughs in treating drug resistance and liver disorders.

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