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

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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 screening 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
Receptor.AI
 
UPACC
P98170

UPID:
XIAP_HUMAN

ALTERNATIVE NAMES:
Baculoviral IAP repeat-containing protein 4; IAP-like protein; Inhibitor of apoptosis protein 3; RING-type E3 ubiquitin transferase XIAP; X-linked inhibitor of apoptosis protein

ALTERNATIVE UPACC:
P98170; D3DTF2; Q9NQ14

BACKGROUND:
The X-linked inhibitor of apoptosis protein (XIAP) serves as a critical regulator of cell death and survival, modulating caspase activity and apoptosis pathways. It directly binds to caspases, preventing their activation, and regulates various signaling pathways, including NF-kappa-B, through its E3 ubiquitin-protein ligase activity. XIAP's role extends to copper homeostasis and the suppression of ripoptosome formation, showcasing its broad biological impact.

THERAPEUTIC SIGNIFICANCE:
Given XIAP's role in the rare immunodeficiency Lymphoproliferative syndrome, X-linked, 2, and its broad regulatory functions, exploring XIAP's mechanisms offers promising avenues for therapeutic intervention. Understanding the role of XIAP could open doors to potential therapeutic strategies, particularly in targeting diseases linked to apoptosis and immune dysregulation.

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