Focused On-demand Library for Inositol polyphosphate 5-phosphatase K

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Q9BT40

UPID:
INP5K_HUMAN

ALTERNATIVE NAMES:
Phosphatidylinositol-3,4,5-trisphosphate 5-phosphatase; Phosphatidylinositol-4,5-bisphosphate 5-phosphatase; Skeletal muscle and kidney-enriched inositol phosphatase

ALTERNATIVE UPACC:
Q9BT40; B2R6I2; B2R750; D3DTH8; Q15733; Q9NPJ5; Q9P2R5

BACKGROUND:
The protein Inositol polyphosphate 5-phosphatase K, with alternative names such as Skeletal muscle and kidney-enriched inositol phosphatase, is a key regulator in the phosphoinositide signaling pathway. It dephosphorylates inositol phosphates and phosphatidylinositols, playing a critical role in cellular functions like actin cytoskeleton assembly and glucose metabolism in response to insulin. Its specific regulatory actions are essential for maintaining cellular homeostasis and responding to metabolic cues.

THERAPEUTIC SIGNIFICANCE:
Given its crucial role in a rare form of muscular dystrophy characterized by muscle weakness, cataracts, and intellectual disability, targeting Inositol polyphosphate 5-phosphatase K offers a promising avenue for therapeutic intervention. The exploration of this protein's functions and mechanisms could lead to innovative treatments for affected individuals, underscoring the importance of continued research in this area.

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