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Allosteric Kinase Library

Carefully selected molecules via docking and visual evaluation

4 800 compounds

Development of efficient kinase inhibitors has been a long-standing challenge in drug development. The structural and mechanistic characterization of kinase inhibitor provides new strategies to develop specific kinase inhibitors by targeting a binding pocket adjacent or not adjacent to the ATP binding pocket.

Allosteric kinase inhibition is among the most promising and sensitive deactivation mechanism of kinase activity. Four type of possible allosteric kinase pockets were determined by now: 1) Myristoyl pocket; 2) Inhibitor binding mode that occupies part of binding pocket adjacent to the ATP-site; 3) PIF-pocket (regulatory site targeted); 4) pocket type I1/2 relatively allosteric regulators of kinases.

All available PDB structures with kinase allosteric inhibitors were analyzed. Most representative structures were used for molecular docking calculation. General algorithm of library design represented on the scheme below:

Most popular library formats

Item
Catalog No.
Compounds
Plates
Amount
Format

Item

1

Catalog No.

ALK-4-Y-0

Compounds

4 800

Plates

15

Amount

150 nL of 2 mM DMSO solutions

Format

384-well microplates, 320 cpds per plate,
first two and last two columns empty

Item

2

Catalog No.

ALK-4-Z-10

Compounds

4 800

Plates

4

Amount

10 µL of 10 mM
DMSO stock solutions

Format

1536-well microplates, Echo Qualified,
1280 cmpds per plate, first four and last four columns empty

Item

3

Catalog No.

ALK-4-Y-25

Compounds

4 800

Plates

15

Amount

25 µL of 10 mM
DMSO solutions

Format

384-well microplates, 320 cpds per plate,
first two and last two columns empty

Examples of the molecules

Fig. 1. Example of molecular docking result into the Myristoyl pocket (4aw1 PDB entry). Native ligand represented in grey sticks, docked ligand – in yellow.

Fig. 2. Example of molecular docking into the ATP-kinase subpocket (3e8n PDB entry). Docking calculations were performed with CoA features.

Fig. 3. Example of molecular docking into the PIF pocket (4aw1 PDB entry).

Fig. 4. Example of molecular docking into the PIF I1/2 binding site (4aw1). Hit binding mode.

Kinase Libraries

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