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Kinase Targeted Libraries by Docking

Kinases are a broad class of enzymes affecting the substrates’ reactivity and binding properties and regulating the energy balance by catalyzing phosphorylation. Therefore, kinases play a crucial role in many phases of cell life, including protein regulation, metabolism, cell signaling and transport. Modulators of protein kinase activity are firmly recognized as a significant class of drug targets for the pharmaceutical industry. The increasing interest in this class of molecular targets evidently reflects both advances in identifying selective protein kinase inhibitors and a growing perception of the fact that these drugs offer a novel, well-tolerated oral therapy for some of the most untreatable cancers and immune disorders.

Presented here is our rich collection of Kinase Targeted Libraries by Docking created and continuously updated to be the most efficient tool employed in kinase-focused high-throughput screening projects in anticancer drug discovery. To identify potentially active and selective kinase modulators Life Chemicals cheminformatics team has successfully applied several computer-aided receptor-based approaches against the Life Chemicals HTS Compound Collection.

In total, this Compound Collection comprises over 31,300 drug-like screening compounds with potential kinase inhibitory activity against different kinase families, subdivided into 22 Screening Compound Sets (the merged SD file is available for download on this page)

Check the “Compound Selection” section below for the links to the individual files and detailed description of each dedicated screening set.

The compound selection can be customized based on your requirements, cherry picking is available.

Please, contact us at for any additional information and price quotations.

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Compound Selection

Our in-house method for receptor-based high-throughput virtual screening is founded on a powerful combination of drug-likeness filtering, molecular docking, re-scoring, key intermolecular hydrogen bonds and hydrophobic interaction detection and, finally, visual inspection of ligand-receptor complexes. Validation of the protein binding site models and docking procedure was performed using a reference compound set of kinase inhibitors with reported bioactivity data. High-throughput virtual screening involving crystal 3D structures of protein-ligand complexes of selected protein kinase targets was then carried out. It was followed by the application of in-house MedChem filters (PAINS, toxic, reactive molecules) resulting in the final selection of drug-like screening compounds with potential kinase inhibitor activity.

The detailed description of individual Screening Compound Libraries can be found below

 Kinase Targeted Libraries by Docking

Figure 1. The association between metabolic pathways involving protein kinase targets from Kinase Targeted Libraries by Docking. Legend:

  • PKA - c-AMP Dependent Protein Kinase
  • SRC - Src Family Kinase; AURKA - Aurora A Kinase
  • AURKB - Aurora B Kinase
  • GSK3 - Glycogen Synthase Kinase 3
  • PKB - Protein Kinase B
  • mTOR - Mammalian Target of Rapamycin
  • TSC 1/2 - Hamartin and Tuberin respectively
  • CDK - Cyclin-dependent Kinase
  • ROCK - Rho-associated protein kinases
  • PDK1 - 3-phosphoinositide-dependent protein kinase-1
  • PI3K - Phosphatidylinositol 3-kinase
  • JAK - Janus kinases
  • MEK - Dual Specificity Mitogen-activated Protein
  • Kinase Kinase mek
  • MAPK7 - Mitogen-activated Protein Kinase 7
  • p38 MAP - p38 Mitogen-activated Protein Kinase
  • MKK3 - Mitogen-activated protein kinase kinase 3
  • MKK6A - Mitogen-activated Protein Kinase Kinase 6A
  • EGFR - Epidermal Growth Factor Receptor
  • VGFR2 - Vascular Endothelial Growth Factor Receptor Kinase 2
  • ALK - ALK Tyrosine Kinase Receptor
  • HGFR - Hepatocyte Growth Factor Receptor
  • RTK - Receptor tyrosine kinase
  • FGFR1 - Fibroblast Growth Factor Receptor 1 Tyrosine Kinase
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