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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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.

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.