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

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 carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 employ our advanced, specialised process to create 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P61086

UPID:

UBE2K_HUMAN

Alternative names:

E2 ubiquitin-conjugating enzyme K; Huntingtin-interacting protein 2; Ubiquitin carrier protein; Ubiquitin-conjugating enzyme E2-25 kDa; Ubiquitin-protein ligase

Alternative UPACC:

P61086; A6NJC1; A8K5Y9; B2RDF8; C9JGP1; O54806; P27924; Q16721; Q9CVV9; Q9Y2D3

Background:

Ubiquitin-conjugating enzyme E2 K, also known as E2 ubiquitin-conjugating enzyme K and Ubiquitin carrier protein, plays a crucial role in protein ubiquitination. It accepts ubiquitin from the E1 complex and catalyzes its covalent attachment to other proteins, facilitating the selective degradation of short-lived and abnormal proteins. This enzyme is pivotal in processes such as the endoplasmic reticulum-associated degradation (ERAD) of misfolded proteins and the ubiquitination of huntingtin, highlighting its significance in maintaining cellular homeostasis.

Therapeutic significance:

Understanding the role of Ubiquitin-conjugating enzyme E2 K could open doors to potential therapeutic strategies.