Focused On-demand Library for Ubiquitin-conjugating enzyme E2 E3

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q969T4

UPID:

UB2E3_HUMAN

Alternative names:

E2 ubiquitin-conjugating enzyme E3; UbcH9; Ubiquitin carrier protein E3; Ubiquitin-conjugating enzyme E2-23 kDa; Ubiquitin-protein ligase E3

Alternative UPACC:

Q969T4; B2RAD6; D3DPG3; Q5U0R7; Q7Z4W4

Background:

The Ubiquitin-conjugating enzyme E2 E3, also known as UbcH9, plays a pivotal role in protein ubiquitination, a critical process for protein degradation and signaling. This enzyme is capable of catalyzing 'Lys-11', 'Lys-48', and 'Lys-63' linked polyubiquitination, highlighting its versatility in post-translational modification. Its involvement in the regulation of transepithelial sodium transport in renal cells underscores its importance in cellular homeostasis.

Therapeutic significance:

Understanding the role of Ubiquitin-conjugating enzyme E2 E3 could open doors to potential therapeutic strategies. Its fundamental role in protein ubiquitination and cellular processes makes it a promising target for drug discovery, aiming to modulate its activity for therapeutic benefits.