Focused On-demand Library for Serine/threonine-protein kinase pim-1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P11309

UPID:
PIM1_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P11309; Q38RT9; Q5T7H7; Q96RG3

BACKGROUND:
The Serine/threonine-protein kinase pim-1 is a proto-oncogene with crucial functions in cell survival, proliferation, and tumorigenesis through its kinase activity. It exerts oncogenic effects by regulating transcriptional activity of MYC, cell cycle progression, and phosphorylating proapoptotic proteins. PIM1's role in phosphorylating BAD, MAP3K5, and FOXO3, and its involvement in cell cycle regulation by affecting CDC25A, CDC25C, CDKN1A, and CDKN1B, highlight its significance in tumorigenesis and cell cycle control.

THERAPEUTIC SIGNIFICANCE:
The exploration of Serine/threonine-protein kinase pim-1's function offers a pathway to identifying novel therapeutic strategies. Given its central role in promoting cell survival and proliferation, targeting PIM1 could provide a means to counteract tumorigenesis and improve cancer treatment outcomes. Developing inhibitors against PIM1 represents a promising avenue for cancer therapy research.

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