Focused On-demand Library for Ubiquitin thioesterase OTUB2

Details

Focused On-demand Libraries - Receptor.AI 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 Reaxense.


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 screening 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.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
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:
The enzyme Ubiquitin-specific-processing protease OTUB2, known alternatively as Otubain-2, is pivotal in the regulation of protein degradation. It achieves this by its hydrolase activity, capable of removing ubiquitin from substrates, thereby influencing protein turnover. OTUB2's preference for 'Lys-63'-linked polyubiquitin chains over others underscores its unique role in ubiquitin signaling pathways.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Ubiquitin-specific-processing protease OTUB2 holds promise for unveiling novel therapeutic avenues. Its central role in deubiquitination processes positions it as a potential target in diseases where protein turnover is disrupted.

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