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. Our collaborator, 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.
We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library stands out due to several important features:
partner
Reaxense
upacc
Q96DU7
UPID:
IP3KC_HUMAN
Alternative names:
Inositol 1,4,5-trisphosphate 3-kinase C
Alternative UPACC:
Q96DU7; Q9UE25; Q9Y475
Background:
Inositol-trisphosphate 3-kinase C plays a pivotal role in cellular processes by catalyzing the phosphorylation of 1D-myo-inositol 1,4,5-trisphosphate into 1D-myo-inositol 1,3,4,5-tetrakisphosphate, crucial for calcium homeostasis regulation. Its ability to also phosphorylate inositol 2,4,5-triphosphate highlights its versatility in cellular signaling pathways.
Therapeutic significance:
Understanding the role of Inositol-trisphosphate 3-kinase C could open doors to potential therapeutic strategies, especially in disorders related to calcium homeostasis and signaling pathways.