Focused On-demand Library for Palmitoyltransferase ZDHHC20

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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q5W0Z9

UPID:

ZDH20_HUMAN

Alternative names:

Acyltransferase ZDHHC20; DHHC domain-containing cysteine-rich protein 20; Zinc finger DHHC domain-containing protein 20

Alternative UPACC:

Q5W0Z9; A8MTV9; C9JG20; I6L9D4; Q2TB82; Q6NVU8

Background:

Palmitoyltransferase ZDHHC20, also known as Acyltransferase ZDHHC20, plays a crucial role in cellular processes through its ability to catalyze the addition of palmitate onto various protein substrates. This enzyme specifically targets the Cys residues in the cytoplasmic C-terminus of EGFR, modulating the duration of EGFR signaling by influencing its internalization and degradation. ZDHHC20 exhibits a preference for acyl-CoA with C16 fatty acid chains, although it can also utilize C14 and C18 chains.

Therapeutic significance:

Understanding the role of Palmitoyltransferase ZDHHC20 could open doors to potential therapeutic strategies. Its involvement in modulating EGFR signaling and the lipidation of SARS-CoV-2 spike protein highlights its potential as a target in cancer therapy and antiviral treatments.