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

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.

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

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:

E3 ubiquitin-protein ligase Itchy homolog, known alternatively as Atrophin-1-interacting protein 4 or NFE2-associated polypeptide 1, plays a pivotal role in ubiquitin-mediated proteasomal degradation. It specifically catalyzes 'Lys-29'-, 'Lys-48'-, and 'Lys-63'-linked ubiquitin conjugation, influencing inflammatory signaling, immune response regulation, and hematopoietic lineage development. Its activity extends to the ubiquitination of key proteins such as RIPK2, MAVS, and transcription factors, thereby modulating signal transduction pathways and cellular antiviral responses.

Therapeutic significance:

Given its involvement in autoimmune disease, multisystem, with facial dysmorphism, understanding the role of E3 ubiquitin-protein ligase Itchy homolog could open doors to potential therapeutic strategies targeting immune dysregulation and inflammatory pathways.