Focused On-demand Library for Ubiquitin-conjugating enzyme E2 E1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

P51965

UPID:

UB2E1_HUMAN

Alternative names:

(E3-independent) E2 ubiquitin-conjugating enzyme E1; E2 ubiquitin-conjugating enzyme E1; UbcH6; Ubiquitin carrier protein E1; Ubiquitin-protein ligase E1

Alternative UPACC:

P51965; B2RBX4; C9J8K2; K4DI90

Background:

Ubiquitin-conjugating enzyme E2 E1, known as UbcH6 or Ubiquitin carrier protein E1, plays a pivotal role in protein ubiquitination. This enzyme accepts ubiquitin from the E1 complex and catalyzes its covalent attachment to other proteins, including mediating the selective degradation of short-lived and abnormal proteins. It is also capable of catalyzing 'Lys-48'-linked polyubiquitination in vitro.

Therapeutic significance:

Understanding the role of Ubiquitin-conjugating enzyme E2 E1 could open doors to potential therapeutic strategies. Its involvement in protein ubiquitination suggests a fundamental role in cellular homeostasis and protein quality control, making it a target of interest in drug discovery.