Focused On-demand Library for Bis(5'-adenosyl)-triphosphatase

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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P49789

UPID:

FHIT_HUMAN

Alternative names:

AP3A hydrolase; Adenosine 5'-monophosphoramidase FHIT; Adenylylsulfatase; Adenylylsulfate-ammonia adenylyltransferase; Diadenosine 5',5'''-P1,P3-triphosphate hydrolase; Dinucleosidetriphosphatase; Fragile histidine triad protein

Alternative UPACC:

P49789; A2IAS9; A2IAT0; A2IAT6; A8K1A9; Q45QG9; Q6IU12

Background:

The Bis(5'-adenosyl)-triphosphatase, known by its alternative names such as AP3A hydrolase and Fragile histidine triad protein, exhibits a broad spectrum of enzymatic activities. It is capable of hydrolyzing dinucleoside triphosphates like Ap3A into AMP and ADP, and possesses adenylylsulfatase activity, converting adenosine 5'-phosphosulfate into AMP and sulfate. Furthermore, it plays a crucial role in modulating transcriptional activation by CTNNB1, influencing cell proliferation and survival through the regulation of genes like CCND1 and BIRC5. Its involvement in apoptosis through SRC and AKT1 signaling pathways, and its ability to inhibit MDM2-mediated degradation of p53/TP53, highlight its significance in cellular processes.

Therapeutic significance:

Understanding the role of Bis(5'-adenosyl)-triphosphatase could open doors to potential therapeutic strategies.