Focused On-demand Library for Legumain

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.

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.

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 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.

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

Reaxense

upacc

Q99538

UPID:

LGMN_HUMAN

Alternative names:

Asparaginyl endopeptidase; Protease, cysteine 1

Alternative UPACC:

Q99538; O00123; Q86TV2; Q86TV3; Q9BTY1

Background:

Legumain, also known as Asparaginyl endopeptidase or Protease, cysteine 1, is a pivotal enzyme with a unique specificity for hydrolyzing asparaginyl bonds. It plays a crucial role in lysosomal protein degradation in renal proximal tubules and the degradation of internalized EGFR, which is essential for cell proliferation regulation. Additionally, Legumain is implicated in the processing of proteins for MHC class II antigen presentation in the lysosomal/endosomal system.

Therapeutic significance:

Understanding the role of Legumain could open doors to potential therapeutic strategies. Its involvement in critical cellular processes such as EGFR degradation and antigen presentation highlights its potential as a target for therapeutic intervention in diseases where these pathways are dysregulated.