Focused On-demand Library for E3 SUMO-protein ligase PIAS2

Focused On-demand Libraries - Reaxense 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 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.

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

Fig. 1. The sreening 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

Reaxense

upacc

O75928

UPID:

PIAS2_HUMAN

Alternative names:

Androgen receptor-interacting protein 3; DAB2-interacting protein; E3 SUMO-protein transferase PIAS2; Msx-interacting zinc finger protein; PIAS-NY protein; Protein inhibitor of activated STAT x; Protein inhibitor of activated STAT2

Alternative UPACC:

O75928; O75927; Q96BT5; Q96KE3

Background:

E3 SUMO-protein ligase PIAS2, known by alternative names such as Androgen receptor-interacting protein 3 and Protein inhibitor of activated STAT x, plays a pivotal role in cellular pathways including the STAT, p53, and steroid hormone signaling pathways. It functions as an E3-type SUMO ligase, enhancing the interaction between UBE2I and substrates, and acts as a transcriptional coregulator, predominantly involved in gene silencing. Its ability to bind to sumoylated ELK1 and reverse SUMO-mediated repression showcases its critical regulatory functions.

Therapeutic significance:

Understanding the role of E3 SUMO-protein ligase PIAS2 could open doors to potential therapeutic strategies.