Focused On-demand Library for E3 ubiquitin-protein ligase HECW2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 our associate Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q9P2P5

UPID:

HECW2_HUMAN

Alternative names:

HECT, C2 and WW domain-containing protein 2; HECT-type E3 ubiquitin transferase HECW2; NEDD4-like E3 ubiquitin-protein ligase 2

Alternative UPACC:

Q9P2P5; B8ZZB4; Q17RT5; Q68DF8; Q9NPS9

Background:

E3 ubiquitin-protein ligase HECW2, also known as HECT, C2 and WW domain-containing protein 2, plays a pivotal role in cellular processes by mediating the ubiquitination of TP73. This action not only stabilizes TP73 but also enhances its transcriptional activation, crucial for cell cycle regulation and response to DNA damage. The protein is also involved in the critical regulation of the mitotic metaphase/anaphase transition, showcasing its essential role in cell division.

Therapeutic significance:

The protein's link to the neurodevelopmental disorder with hypotonia, seizures, and absent language underscores its therapeutic significance. Understanding the role of E3 ubiquitin-protein ligase HECW2 could open doors to potential therapeutic strategies, offering hope for interventions in this and related neurological conditions.