Focused On-demand Library for Caspase recruitment domain-containing protein 11

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for protein-protein interfaces.

Fig. 1. The sreening workflow of Receptor.AI

This process entails comprehensive molecular simulations of the target protein, individually and in complex with essential partner proteins, along with ensemble virtual screening that focuses on conformational mobility in both its free and complex states. Potential binding pockets are considered at the protein-protein interaction interface and in remote allosteric locations to address every conceivable mechanism of action.

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

Q9BXL7

UPID:

CAR11_HUMAN

Alternative names:

CARD-containing MAGUK protein 1

Alternative UPACC:

Q9BXL7; A4D1Z7; Q2NKN7; Q548H3

Background:

Caspase recruitment domain-containing protein 11 (CARD11) serves as a pivotal adapter protein, orchestrating the adaptive immune response. It activates NF-kappa-B downstream of T-cell and B-cell receptor engagement, playing a crucial role in immune cell signaling. CARD11's interaction with other proteins like BCL10 and MALT1 triggers a cascade that leads to the activation of key immune pathways.

Therapeutic significance:

CARD11's dysfunction is linked to several immune-related diseases, including B-cell expansion with NFKB and T-cell anergy, Immunodeficiency 11A, and Immunodeficiency 11B with atopic dermatitis. These conditions highlight CARD11's essential role in immune regulation and underscore its potential as a target for therapeutic intervention in immune dysfunction disorders.