GSK-3β-IN-31
GSK-3β-IN-31 is a glycogen synthase kinase-3β (GSK-3β) inhibitor. GSK-3β-IN-31 binds to the ATP-binding pocket of GSK-3β, forms hydrogen bonds with Lys183 and Ser203, and also engages in π-anion interactions with Asp181 and Asp200 to stabilize the binding conformation. GSK-3β-IN-31 can be used for the research of Alzheimer's disease.
For research use only. We do not sell to patients.
- CAS No.: 889768-87-0
- Formula: C18H15NO3
- Molecular Weight:293.32
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Storage:
Please store the product under the recommended conditions in the Certificate of Analysis.
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Biological Activity
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Chemical Information
- Purity & Documentation
- References
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Help & FAQs
Biological Activity
Description
IC50 & Target
[1]|
GSK-3β |
In Vitro
GSK-3β-IN-31 (LB1) has a predicted docking affinity of -7.28 kcal/mol at the active site of GSK-3β (PDB ID: 3GB2). It forms predicted hydrogen bonds with Lys183 and Ser203, and π-anion interactions with Asp181 and Asp200. During 100 ns molecular dynamics simulation, GSK-3β-IN-31 maintains 0-3 relatively stable hydrogen bonds, with a ligand RMSD of approximately 0.721 Å in the production phase. The predicted binding free energies calculated by MM/GBSA and MM/PBSA are -25.74 kcal/mol and -22.24 kcal/mol, respectively[1].
GSK-3β-IN-31 shows blood-brain barrier permeability, high gastrointestinal absorption, moderate ESOL solubility, and is not a P-gp substrate as predicted by SwissADME; ProTox-3.0 predicts its LD50 to be 521 mg/kg, which falls into Toxicity Class 4[1].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
Chemical Information
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CAS No. 889768-87-0
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Molecular Weight 293.32
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Formula C18H15NO3
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SMILES
O=C(C1=CC(C)=C(O)C=C1O)CC2=CC=CC3=CC=CN=C32
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Shipping
Room temperature in continental US; may vary elsewhere.
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Storage
Please store the product under the recommended conditions in the Certificate of Analysis.
Purity & Documentation
References
Calculators
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
GSK-3β-IN-31 Related Classifications
HY-187681 Related Classifications
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