Focused On-demand Library for TGF-beta-activated kinase 1 and MAP3K7-binding protein 1

Focused On-demand Libraries - Reaxense Collaboration

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.

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our top-notch dedicated system is used to design specialised libraries.

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q15750

UPID:

TAB1_HUMAN

Alternative names:

Mitogen-activated protein kinase kinase kinase 7-interacting protein 1; TGF-beta-activated kinase 1-binding protein 1

Alternative UPACC:

Q15750; Q2PP09; Q8IZW2

Background:

TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, also known as Mitogen-activated protein kinase kinase kinase 7-interacting protein 1, is a pivotal adapter protein. It plays a crucial role in the activation of JNK and NF-kappa-B, leading to the production of proinflammatory cytokines upon stimulation with TLRs and cytokines. This protein facilitates the autophosphorylation and full activation of MAP3K7/TAK1, and similarly, it activates MAPK14 through autophosphorylation. Additionally, it participates in a feedback mechanism by recruiting MAPK14 to the TAK1 complex for phosphorylation of TAB2 and TAB3.

Therapeutic significance:

Understanding the role of TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 could open doors to potential therapeutic strategies.