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

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


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 screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Receptor.AI
 
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:
The HECT-type E3 ubiquitin transferase SMURF2, known for its critical function in ubiquitin-mediated protein degradation, interacts with various proteins to regulate cellular signaling. By forming complexes with SMAD proteins, it influences TGF-beta signaling and cellular responses such as epithelial-mesenchymal transition. Its role extends to microbial infections, where it assists in the budding of filoviruses, demonstrating its versatility in cellular processes.

THERAPEUTIC SIGNIFICANCE:
Exploring the multifaceted role of SMAD-specific E3 ubiquitin-protein ligase 2 in cellular signaling and microbial infection pathways could unveil novel therapeutic avenues. Its regulatory impact on TGF-beta signaling and potential in influencing virus lifecycle makes it a compelling target for drug discovery.

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