Focused On-demand Library for E3 ubiquitin-protein ligase MIB1

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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are 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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening 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.


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
Q86YT6

UPID:
MIB1_HUMAN

ALTERNATIVE NAMES:
DAPK-interacting protein 1; Mind bomb homolog 1; RING-type E3 ubiquitin transferase MIB1; Zinc finger ZZ type with ankyrin repeat domain protein 2

ALTERNATIVE UPACC:
Q86YT6; B0YJ38; Q2TB37; Q68D01; Q6YI51; Q8NBY0; Q8TCB5; Q8TCL7; Q9P2M3

BACKGROUND:
The protein E3 ubiquitin-protein ligase MIB1, also recognized as Zinc finger ZZ type with ankyrin repeat domain protein 2, is integral to the ubiquitination of Delta receptors, thereby positively regulating Delta-mediated Notch signaling. It plays a role in apoptosis by antagonizing DAPK1 and prevents primary cilium formation in proliferating cells by ubiquitinating specific centriolar proteins.

THERAPEUTIC SIGNIFICANCE:
Given MIB1's critical function in the pathogenesis of left ventricular non-compaction 7, a condition that can lead to heart failure, targeting MIB1 could offer new therapeutic avenues. Understanding the role of MIB1 could open doors to potential therapeutic strategies.

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