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Allosteric Kinase Library

Carefully selected molecules via docking and visual evaluation

5 678 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 (library contains 500 such compounds, only).

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:

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.

Library Formats

Item
Catalog #
# of compounds
Amount
Plates and format

Item

1

Catalog #

AKL-5D-Z-200

# of compounds

5 678

Amount

Minimum amount for 1 HTS

Plates and format

384-well plates (Matrix Cat. No 4312),
320 cpds per plate: first two and last two columns empty

Item

2

Catalog #

AKL-20-Y-100

# of compounds

5 678

Amount

4 µL of 2 mM
DMSO solution

Plates and format

1536-well plates (Matrix Cat. No 4312),
1280 cpds per plate: first four and last four columns empty

Item

3

Catalog #

AKL-20D-Y-100

# of compounds

5 678

Amount

20 µL of 10 mM
DMSO solution

Plates and format

384 well plates (Matrix Cat. No 4312),
320 compounds / plate: first two andlast two columns empty

Item

4

Catalog #

AKL-50-Y-100

# of compounds

5 678

Amount

50 µL of 10 mM
solutions in DMSO

Plates and format

384 well plates (Matrix Cat. No 4312),
320 compounds / plate: first two andlast two columns empty

Kinase Libraries

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