MCE Kinase Hinge Binder Fragment Library

Cat. No.: HY-L907

The most prominent mechanism of action of kinase inhibitors is their competition with ATP by binding to the hinge region of the kinase protein. Once the kinase is blocked by an inhibitor, it loses the ability to transfer phosphate groups from ATP to other molecules, resulting in the loss of kinase activity.

The hinge-binding region of kinase inhibitors mimics the interaction pattern between the ATP nucleobase and the kinase. MCE extracted thousands of kinase inhibitors from the ChEMBL database and isolated their molecular fragments. In certain cases, the amino and amide groups on the molecular fragments are crucial for binding in the hinge region. Therefore, we enhanced the diversity of the collected results by adding these two groups to unoccupied positions on the ring system. Subsequently, the fragments were assessed for their hinge region binding ability via docking at distinct kinases, we also applied pharmacophore constraints to ensure interactions with key amino acids in the kinase hinge region, ultimately obtaining kinase-related molecular fragments.

MCE provides over 10,000 kinase fragment molecules that meet the above requirements and are available off the shelf, serving as an effective tool for screening and developing drugs targeting kinases.

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Description & Advantages

• Fragments in this library are derived from thousands of kinase inhibitors found in the ChEMBL database, possessing a diverse range of scaffolds and functional groups.

• Molecular docking and pharmacophore constraints predict that these fragments may bind to the kinase hinge region.

• All compounds are available off the shelf.

• LCMS or NMR validated to ensure high purity and quality.

Product Details

Formulation:

MCE激酶铰链片段库汇集了超过 10,000 个片段，源自ChEMBL数据库中的众多激酶抑制剂。通过分子对接验证其结合能力，并利用药效团确保与铰链区关键氨基酸的相互作用，该库是筛选激酶片段的有力工具。

Layout:

96-well storage tube or 96-well plate: 1st and 12th column are left empty.
384-well plate: the first two columns and the last two columns are left empty.
Compounds with different concentrations or dissolved in different solvents will be put on separate plates. This way of layout may increase the number of plates because there could be three solvents and three concentrations.
If you have other requirements, please let us know.

Container:

96- or 384-well Plate with Peelable Foil Seal; 96-well Format Sample Storage Tube With Screw Cap and Optional 2D Barcode.

Storage:

-80°C

Shipping:

Blue ice or dry ice

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