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

Focused On-demand Libraries - Reaxense 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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We utilise our cutting-edge, exclusive workflow to develop 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

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:

E3 ubiquitin-protein ligase XIAP, also known as Baculoviral IAP repeat-containing protein 4, plays a pivotal role in regulating apoptosis, inflammation, immunity, and cell proliferation. It functions as a caspase inhibitor, obstructing the active sites of CASP3 and CASP7, and inactivates CASP9, preventing cell death. Additionally, XIAP acts as an E3 ubiquitin-protein ligase, influencing NF-kappa-B signaling and innate immunity by mediating 'Lys-63'-linked polyubiquitination of RIPK2.

Therapeutic significance:

XIAP's involvement in Lymphoproliferative syndrome, X-linked, 2, characterized by extreme susceptibility to Epstein-Barr virus, highlights its therapeutic potential. Understanding XIAP's multifunctional role could lead to innovative treatments for this immunodeficiency and other related conditions.