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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

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.