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.
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.
Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.
Fig. 1. The sreening 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 is unique due to several crucial aspects:
partner
Reaxense
upacc
P46934
UPID:
NEDD4_HUMAN
Alternative names:
Cell proliferation-inducing gene 53 protein; HECT-type E3 ubiquitin transferase NEDD4; Neural precursor cell expressed developmentally down-regulated protein 4
Alternative UPACC:
P46934; A1KY35; A6ND72; A7MD29; B4E2R7; B7ZM59; B7ZM60; B9EGN5; D6RF89
Background:
E3 ubiquitin-protein ligase NEDD4, known for its pivotal role in ubiquitination, transfers ubiquitin to substrates, affecting their degradation or function. It targets various proteins, including VEGFR-2, IGF1R, FGFR1, and EGFR, influencing receptor internalization and degradation. NEDD4's involvement extends to microbial infections, aiding in the ubiquitination of Ebola virus protein VP40, crucial for viral budding.
Therapeutic significance:
Understanding the role of E3 ubiquitin-protein ligase NEDD4 could open doors to potential therapeutic strategies.