Focused On-demand Library for E3 ubiquitin-protein ligase SMURF1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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.







Alternative names:

HECT-type E3 ubiquitin transferase SMURF1; SMAD ubiquitination regulatory factor 1; SMAD-specific E3 ubiquitin-protein ligase 1

Alternative UPACC:

Q9HCE7; A4D279; B7ZMB6; B9EGV3; O75853; Q547Q3; Q9UJT8


E3 ubiquitin-protein ligase SMURF1, known for its roles as HECT-type E3 ubiquitin transferase, SMAD ubiquitination regulatory factor 1, and SMAD-specific E3 ubiquitin-protein ligase 1, is a pivotal regulator in the BMP signaling pathway. It mediates the ubiquitination and degradation of SMAD1 and SMAD5, crucial for BMP pathway modulation, and targets TRAF family members and RHOA for proteasomal degradation. Additionally, SMURF1 antagonizes TGF-beta signaling by ubiquitinating TGFBR1, facilitating its degradation, and plays a role in melanocyte dendrite formation.

Therapeutic significance:

Understanding the role of E3 ubiquitin-protein ligase SMURF1 could open doors to potential therapeutic strategies.

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