Focused On-demand Library for Baculoviral IAP repeat-containing protein 3

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.

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q13489

UPID:

BIRC3_HUMAN

Alternative names:

Apoptosis inhibitor 2; Cellular inhibitor of apoptosis 2; IAP homolog C; Inhibitor of apoptosis protein 1; RING finger protein 49; RING-type E3 ubiquitin transferase BIRC3; TNFR2-TRAF-signaling complex protein 1

Alternative UPACC:

Q13489; Q16628; Q9HC27; Q9UP46

Background:

Baculoviral IAP repeat-containing protein 3, known by names such as Apoptosis inhibitor 2 and Cellular inhibitor of apoptosis 2, plays a pivotal role in cellular processes. It regulates caspases, apoptosis, inflammatory signaling, immunity, cell proliferation, invasion, and metastasis. As an E3 ubiquitin-protein ligase, it modulates NF-kappa-B signaling, enhancing the canonical pathway while suppressing the non-canonical one. Its targets include RIPK1, CASP3, and TRAF1, crucial for innate immune signaling and preventing spontaneous ripoptosome formation, which can kill cancer cells.

Therapeutic significance:

Understanding the role of Baculoviral IAP repeat-containing protein 3 could open doors to potential therapeutic strategies.