Focused On-demand Library for Ubiquitin-conjugating enzyme E2 T

Focused On-demand Libraries - Reaxense 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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q9NPD8

UPID:

UBE2T_HUMAN

Alternative names:

Cell proliferation-inducing gene 50 protein; E2 ubiquitin-conjugating enzyme T; Ubiquitin carrier protein T; Ubiquitin-protein ligase T

Alternative UPACC:

Q9NPD8; Q2TU36

Background:

Ubiquitin-conjugating enzyme E2 T, also known as Cell proliferation-inducing gene 50 protein, plays a pivotal role in DNA repair by catalyzing the monoubiquitination of FANCD2, a crucial step in the Fanconi anemia pathway. It accepts ubiquitin from the E1 complex, facilitating its attachment to target proteins, including FANCL and FANCI, and may also contribute to the ubiquitination and degradation of BRCA1.

Therapeutic significance:

Given its central role in the DNA damage response pathway, particularly in Fanconi anemia complementation group T, targeting Ubiquitin-conjugating enzyme E2 T offers a promising avenue for developing novel treatments for this disorder, which is characterized by bone marrow failure, congenital abnormalities, and cancer predisposition.