Focused On-demand Library for E3 SUMO-protein ligase PIAS3

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 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 our associate 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.

Our top-notch dedicated system is used to design specialised 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q9Y6X2

UPID:

PIAS3_HUMAN

Alternative names:

E3 SUMO-protein transferase PIAS3; Protein inhibitor of activated STAT protein 3

Alternative UPACC:

Q9Y6X2; Q9UFI3

Background:

E3 SUMO-protein ligase PIAS3, also known as Protein inhibitor of activated STAT protein 3, plays a pivotal role in cellular pathways by functioning as an E3-type small ubiquitin-like modifier (SUMO) ligase. It stabilizes the interaction between UBE2I and substrates, acting as a SUMO-tethering factor. PIAS3 is instrumental in transcriptional coregulation, impacting the STAT pathway and steroid hormone signaling pathway. It regulates STAT3 signaling, inhibits STAT3 DNA-binding, and suppresses cell growth. PIAS3 enhances MTA1 sumoylation and influences the sumoylation of CCAR2 and ZFHX3.

Therapeutic significance:

Understanding the role of E3 SUMO-protein ligase PIAS3 could open doors to potential therapeutic strategies.