Focused On-demand Library for Dual specificity mitogen-activated protein kinase kinase 4

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

Our high-tech, dedicated method is applied to construct targeted 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 distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P45985

UPID:

MP2K4_HUMAN

Alternative names:

JNK-activating kinase 1; MAPK/ERK kinase 4; SAPK/ERK kinase 1; Stress-activated protein kinase kinase 1; c-Jun N-terminal kinase kinase 1

Alternative UPACC:

P45985; B2R7N7; B3KYB2; D3DTS5; Q5U0B8; Q6FHX4; Q6P9H2; Q6PIE6

Background:

Dual specificity mitogen-activated protein kinase kinase 4 (MAP2K4) plays a pivotal role in the MAP kinase signal transduction pathway. It is a key component of the SAP/JNK signaling pathway, essential for activating MAPK8/JNK1, MAPK9/JNK2, and MAPK10/JNK3 through phosphorylation. MAP2K4's unique preference for phosphorylating the Tyr residue in the Thr-Pro-Tyr motif distinguishes it from MAP2K7, which prefers the Thr residue. This kinase is crucial for peripheral lymphoid homeostasis and is involved in the mitochondrial death signaling pathway, leading to apoptosis.

Therapeutic significance:

Understanding the role of Dual specificity mitogen-activated protein kinase kinase 4 could open doors to potential therapeutic strategies.