CHIR-99021

Ligand id: 8014

Name: CHIR-99021

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 115.2
Molecular weight 464.1
XLogP 4.16
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Classification
Compound class Synthetic organic
IUPAC Name
6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
Synonyms
CHIR 99021 | CHIR99021 | CT-99021 | CT99021
Comments
CHIR-99021 is an ATP-competitive inhibitor of glycogen synthase kinase-3α and β (GSK-3α/β), equipotent at both isozymes [5]. It was tested in preclinical studies.
Database Links
CAS Registry No. 252917-06-9
ChEMBL Ligand CHEMBL412142
GtoPdb PubChem SID 249565694
PubChem CID 9956119
RCSB PDB Ligand 65C
Search Google for chemical match using the InChIKey AQGNHMOJWBZFQQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AQGNHMOJWBZFQQ
Search UniChem for chemical match using the InChIKey AQGNHMOJWBZFQQ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone AQGNHMOJWBZFQQ
SynPHARM 81001 (in complex with glycogen synthase kinase 3 beta)

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Tocris
CHIR 99021
Cat. No. 4423