Focused On-demand Library for E3 ubiquitin-protein ligase RNF217

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.

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 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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q8TC41

UPID:

RN217_HUMAN

Alternative names:

IBR domain-containing protein 1; Opposite STL; RING finger protein 217

Alternative UPACC:

Q8TC41; H7C5V4; Q5TCA4; Q9BX48

Background:

E3 ubiquitin-protein ligase RNF217 plays a pivotal role in cellular processes by transferring ubiquitin to substrates, influencing their degradation. It specifically targets the iron exporter ferroportin/SLC40A1, crucial for iron homeostasis. Known alternatively as IBR domain-containing protein 1, Opposite STL, and RING finger protein 217, its unique function underscores its biological significance.

Therapeutic significance:

Understanding the role of E3 ubiquitin-protein ligase RNF217 could open doors to potential therapeutic strategies, especially in disorders related to iron metabolism and homeostasis.