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.
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.
In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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
O15111
UPID:
IKKA_HUMAN
Alternative names:
Conserved helix-loop-helix ubiquitous kinase; I-kappa-B kinase 1; Nuclear factor NF-kappa-B inhibitor kinase alpha; Transcription factor 16
Alternative UPACC:
O15111; O14666; Q13132; Q5W0I4; Q92467
Background:
Inhibitor of nuclear factor kappa-B kinase subunit alpha (IKK-alpha) is a serine kinase pivotal in the NF-kappa-B signaling pathway, activated by various stimuli. It phosphorylates inhibitors of NF-kappa-B, facilitating their degradation, thus freeing NF-kappa-B to activate genes involved in immune response and cell survival. IKK-alpha also plays a role in the non-canonical NF-kappa-B pathway, influencing B-cell survival and lymphoid organogenesis.
Therapeutic significance:
IKK-alpha's involvement in diseases like Cocoon syndrome and Bartsocas-Papas syndrome 2, due to gene variants, highlights its potential as a therapeutic target. Understanding IKK-alpha's role could open doors to novel treatments for these and related conditions.