Focused On-demand Library for Ubiquitin-conjugating enzyme E2 E1

Details

Focused On-demand Libraries - Receptor.AI 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 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.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


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


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
P51965

UPID:
UB2E1_HUMAN

ALTERNATIVE NAMES:
(E3-independent) E2 ubiquitin-conjugating enzyme E1; E2 ubiquitin-conjugating enzyme E1; UbcH6; Ubiquitin carrier protein E1; Ubiquitin-protein ligase E1

ALTERNATIVE UPACC:
P51965; B2RBX4; C9J8K2; K4DI90

BACKGROUND:
The Ubiquitin-conjugating enzyme E2 E1, alternatively named UbcH6 or Ubiquitin carrier protein E1, is integral to the ubiquitin-proteasome system. It facilitates the covalent attachment of ubiquitin and ISG15 to target proteins, playing a crucial role in the selective degradation of proteins and 'Lys-48'-linked polyubiquitination.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Ubiquitin-conjugating enzyme E2 E1 offers a promising avenue for developing novel therapeutic approaches. Its key role in the degradation of proteins and maintenance of cellular integrity positions it as a valuable target in the design of drugs aimed at modulating protein ubiquitination processes.

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