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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q16763

UPID:

UBE2S_HUMAN

Alternative names:

E2 ubiquitin-conjugating enzyme S; E2-EPF; Ubiquitin carrier protein S; Ubiquitin-conjugating enzyme E2-24 kDa; Ubiquitin-conjugating enzyme E2-EPF5; Ubiquitin-protein ligase S

Alternative UPACC:

Q16763; Q9BTC1

Background:

Ubiquitin-conjugating enzyme E2 S, known as E2-EPF, plays a pivotal role in protein ubiquitination, a critical process for protein degradation and regulation. It accepts ubiquitin from the E1 complex, catalyzing its attachment to target proteins, notably through 'Lys-11'-linked polyubiquitination. This enzyme is crucial for the anaphase promoting complex/cyclosome (APC/C), regulating mitotic exit by enhancing the degradation of APC/C substrates, thus ensuring proper cell cycle progression. Additionally, it is involved in the ubiquitination and degradation of VHL, affecting HIF1A levels.

Therapeutic significance:

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