Focused On-demand Library for Ubiquitin-conjugating enzyme E2 G2

Details

Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


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 screening 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
Receptor.AI
 
UPACC
P60604

UPID:
UB2G2_HUMAN

ALTERNATIVE NAMES:
E2 ubiquitin-conjugating enzyme G2; Ubiquitin carrier protein G2; Ubiquitin-protein ligase G2

ALTERNATIVE UPACC:
P60604; A6NMQ7; A8K3L4; D3DSL7; P56554

BACKGROUND:
The Ubiquitin-conjugating enzyme E2 G2, known for its alternative names such as Ubiquitin carrier protein G2 and Ubiquitin-protein ligase G2, is integral to the ubiquitin-proteasome system. It specifically catalyzes the transfer of ubiquitin to substrates, a key step in the targeted degradation of proteins. Its involvement in the ERAD process and the regulation of cholesterol synthesis through the ubiquitination of HMG-CoA reductase underscores its importance in cellular homeostasis.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Ubiquitin-conjugating enzyme E2 G2 offers a promising avenue for the development of novel therapeutic approaches, especially in conditions where the balance of protein synthesis and degradation is disrupted.

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