Focused On-demand Library for Ubiquitin-like modifier-activating enzyme 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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 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.

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

P22314

UPID:

UBA1_HUMAN

Alternative names:

Protein A1S9; Ubiquitin-activating enzyme E1

Alternative UPACC:

P22314; Q5JRR8; Q96E13

Background:

Ubiquitin-like modifier-activating enzyme 1, also known as Ubiquitin-activating enzyme E1 and Protein A1S9, plays a pivotal role in the ubiquitin-proteasome system. It catalyzes the initial step in ubiquitin conjugation, marking proteins for degradation. This enzyme is crucial for DNA repair, stress response, and the formation of radiation-induced foci by promoting the recruitment of TP53BP1 and BRCA1 at DNA damage sites.

Therapeutic significance:

The enzyme's involvement in Spinal muscular atrophy X-linked 2 and VEXAS syndrome, diseases characterized by neuromuscular degeneration and inflammatory syndromes, respectively, underscores its therapeutic potential. Targeting Ubiquitin-like modifier-activating enzyme 1 could lead to innovative treatments for these conditions.