Focused On-demand Library for 3'(2'),5'-bisphosphate nucleotidase 1

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

O95861

UPID:

BPNT1_HUMAN

Alternative names:

Bisphosphate 3'-nucleotidase 1; PAP-inositol 1,4-phosphatase

Alternative UPACC:

O95861; A8K7C8; B4DPS5; B4DUS9; D3DTA9; Q8WVL5; Q9UGJ3

Background:

3'(2'),5'-bisphosphate nucleotidase 1, also known as Bisphosphate 3'-nucleotidase 1 and PAP-inositol 1,4-phosphatase, plays a crucial role in cellular processes by converting adenosine 3'-phosphate 5'-phosphosulfate (PAPS) to adenosine 5'-phosphosulfate (APS) and 3'(2')-phosphoadenosine 5'-phosphate (PAP) to AMP. This enzyme exhibits a significantly lower activity towards inositol phosphates, highlighting its specificity and importance in sulfation pathways.

Therapeutic significance:

Understanding the role of 3'(2'),5'-bisphosphate nucleotidase 1 could open doors to potential therapeutic strategies. Its specific enzymatic activity suggests a pivotal role in regulating cellular sulfation processes, which are critical for various biological functions and could be targeted in disease treatment.