Focused On-demand Library for E3 ubiquitin-protein ligase Itchy homolog

Details

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.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Q96J02

UPID:
ITCH_HUMAN

ALTERNATIVE NAMES:
Atrophin-1-interacting protein 4; HECT-type E3 ubiquitin transferase Itchy homolog; NFE2-associated polypeptide 1

ALTERNATIVE UPACC:
Q96J02; A6NEW4; B4E234; E1P5P3; F5H217; O43584; Q5QP37; Q5TEL0; Q96F66; Q9BY75; Q9H451; Q9H4U5

BACKGROUND:
The E3 ubiquitin-protein ligase Itchy homolog, also referred to as Atrophin-1-interacting protein 4, is a critical enzyme in the ubiquitin-proteasome system. It accepts ubiquitin from E2 enzymes and transfers it to substrates, affecting various biological processes including inflammatory signaling, immune response, and cell survival. Its ubiquitination targets include proteins involved in TNF- or LPS-mediated activation of NFKB1, NOD2-dependent signal transduction, and the development of hematopoietic lineages.

THERAPEUTIC SIGNIFICANCE:
The protein's role in the autoimmune disease, multisystem, with facial dysmorphism, underscores its potential as a target for developing treatments aimed at modulating immune responses and correcting dysregulated inflammatory signaling.

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