Explore the Potential with AI-Driven Innovation
This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.
Our top-notch dedicated system is used to design specialised 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 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.