Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.
The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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
The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
Q08881
UPID:
ITK_HUMAN
Alternative names:
Interleukin-2-inducible T-cell kinase; Kinase EMT; T-cell-specific kinase; Tyrosine-protein kinase Lyk
Alternative UPACC:
Q08881; B2R752; Q32ML7
Background:
Tyrosine-protein kinase ITK/TSK, also known as Interleukin-2-inducible T-cell kinase, plays a pivotal role in the adaptive immune response. It is crucial for the development, function, and differentiation of T-cells and NKT-cells. Activation of ITK leads to a cascade of phosphorylation events, culminating in T-cell proliferation and differentiation. This protein's activity is essential for the TCR-mediated calcium response and influences the transcriptomic signature of gamma-delta T-cells.
Therapeutic significance:
The protein's involvement in Lymphoproliferative syndrome 1, a rare immunodeficiency with fatal outcomes due to inadequate immune response to Epstein-Barr virus, highlights its therapeutic significance. Targeting ITK could offer novel treatment avenues for managing this syndrome and potentially other immune-related disorders.