indirubin-3'-monoxime   Click here for help

GtoPdb Ligand ID: 5989

Synonyms: indirubin-3'-oxime
Compound class: Synthetic organic
Comment: Indirubin-3'-monoxime is a potent inhibitor of GSK-3β [3]. Please note that ChEMBL represents this compound as a tautomer of our structure.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 77.48
Molecular weight 277.09
XLogP 3.82
No. Lipinski's rules broken 0
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Canonical SMILES ONc1c([nH]c2c1cccc2)C1=c2ccccc2=NC1=O
Isomeric SMILES ONc1c([nH]c2c1cccc2)C1=c2ccccc2=NC1=O
InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,19,21H
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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Specialist databases
Reactome Drug Reactome logo R-ALL-9687682
Reactome Reaction Reactome logo R-HSA-9687724
Other databases
CAS Registry No. 160807-49-8
ChEMBL Ligand CHEMBL126077
DrugBank Ligand DB02052
GtoPdb PubChem SID 178102611
PubChem CID 3707
Search Google for chemical match using the InChIKey LDEWQRSYYHTQRA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LDEWQRSYYHTQRA
SynPHARM 80430 (in complex with glycogen synthase kinase 3 beta)
UniChem Compound Search for chemical match using the InChIKey LDEWQRSYYHTQRA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LDEWQRSYYHTQRA-UHFFFAOYSA-N

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Indirubin-3'-oxime (links to external site)
Cat. No. 1813