Focused On-demand Library for ATP-dependent translocase ABCB1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 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 employ our advanced, specialised process to create targeted 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:

  • 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.







Alternative names:

ATP-binding cassette sub-family B member 1; Multidrug resistance protein 1; P-glycoprotein 1; Phospholipid transporter ABCB1

Alternative UPACC:

P08183; A8K294; B5AK60; Q12755; Q14812


ATP-dependent translocase ABCB1, also known as P-glycoprotein 1, plays a crucial role in cellular processes by translocating drugs and phospholipids across membranes. It is pivotal in the flop of phospholipids from the cytoplasmic to the exoplasmic leaflet, primarily affecting phosphatidylcholine and sphingomyelins. This protein is also recognized for its function as an energy-dependent efflux pump, which contributes to decreased drug accumulation in multidrug-resistant cells.

Therapeutic significance:

Given its involvement in Inflammatory Bowel Disease 13, where it is associated with disease susceptibility, ATP-dependent translocase ABCB1 holds significant therapeutic potential. Understanding its role could pave the way for innovative treatments targeting the gastrointestinal tract's chronic inflammation, offering hope for patients with Crohn's disease and ulcerative colitis.

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