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

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 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 employ our advanced, specialised process to create targeted 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.

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

P63146

UPID:

UBE2B_HUMAN

Alternative names:

E2 ubiquitin-conjugating enzyme B; RAD6 homolog B; Ubiquitin carrier protein B; Ubiquitin-conjugating enzyme E2-17 kDa; Ubiquitin-protein ligase B

Alternative UPACC:

P63146; B2R503; D3DQA2; P23567; Q4PJ15; Q9D0J6

Background:

Ubiquitin-conjugating enzyme E2 B, also known as RAD6 homolog B, plays a pivotal role in DNA repair, transcription regulation, and cell cycle progression. It is instrumental in the monoubiquitination of histone H2B, a critical process for epigenetic transcriptional activation and subsequent gene expression. This enzyme's ability to catalyze 'Lys-11', 'Lys-48', and 'Lys-63' linked polyubiquitination underscores its versatility and essential function in postreplication repair of UV-damaged DNA.

Therapeutic significance:

Understanding the role of Ubiquitin-conjugating enzyme E2 B could open doors to potential therapeutic strategies. Its involvement in crucial cellular processes such as DNA repair and transcription regulation makes it a promising target for developing treatments for diseases where these pathways are disrupted.