Focused On-demand Library for Ubiquitin thioesterase OTUB2

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.

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.

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.

Our top-notch dedicated system is used to design specialised 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

Q96DC9

UPID:

OTUB2_HUMAN

Alternative names:

Deubiquitinating enzyme OTUB2; OTU domain-containing ubiquitin aldehyde-binding protein 2; Otubain-2; Ubiquitin-specific-processing protease OTUB2

Alternative UPACC:

Q96DC9; Q6IA10; Q9H6T1

Background:

Ubiquitin thioesterase OTUB2, also known as Deubiquitinating enzyme OTUB2, plays a crucial role in protein turnover by removing conjugated ubiquitin from proteins. This enzyme specifically mediates deubiquitination of 'Lys-11'-, 'Lys-48'-, and 'Lys-63'-linked polyubiquitin chains, showing a preference for 'Lys-63'-linked chains. Such activity suggests OTUB2's significant regulatory function in maintaining protein stability and preventing degradation.

Therapeutic significance:

Understanding the role of Ubiquitin thioesterase OTUB2 could open doors to potential therapeutic strategies. Its ability to regulate protein turnover by deubiquitination implicates it as a key player in cellular homeostasis and disease mechanisms.