Focused On-demand Library for E3 ubiquitin-protein ligase SMURF2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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 top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9HAU4

UPID:

SMUF2_HUMAN

Alternative names:

HECT-type E3 ubiquitin transferase SMURF2; SMAD ubiquitination regulatory factor 2; SMAD-specific E3 ubiquitin-protein ligase 2

Alternative UPACC:

Q9HAU4; Q52LL1; Q9H260

Background:

E3 ubiquitin-protein ligase SMURF2 plays a pivotal role in cellular processes by transferring ubiquitin to substrates, affecting their degradation and signaling pathways. It regulates TGF-beta signaling through interaction with SMAD7, leading to SMAD7-mediated receptor degradation. Additionally, SMURF2 targets SMAD1 and SMAD2 for degradation, modulating their activity in cellular processes. Its interaction with viral proteins, such as Ebola's VP40, highlights its role in microbial infection by facilitating virus budding.

Therapeutic significance:

Understanding the role of E3 ubiquitin-protein ligase SMURF2 could open doors to potential therapeutic strategies. Its involvement in TGF-beta signaling and interaction with viral proteins presents it as a target for therapeutic intervention in diseases related to these pathways.