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BDBM50384798 CHEMBL2037482::US9585879, 6::US9757369, 6

SMILES: CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O

InChI Key: InChIKey=MHKIYMMTEMNCFE-UHFFFAOYSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50384798   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Axin-1/Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50384798
PNG
(CHEMBL2037482 | US9585879, 6 | US9757369, 6)
Show SMILES CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
Show InChI InChI=1S/C24H35N3O4/c1-3-5-6-7-8-9-10-11-12-17-20(28)25-26-23(30)21-22(29)18-15-13-14-16-19(18)27(4-2)24(21)31/h13-16,29H,3-12,17H2,1-2H3,(H,25,28)(H,26,30)
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US Patent
n/an/a 2.85E+3n/an/an/an/an/a30



Consejo Superior de Investigaciones Cientificas (CSIC)

US Patent


Assay Description
The enzyme inhibition assays were performed using the luminometric methodology of kinase-Glo. The recombinant human GSK3 enzyme (catalogue no. 14-306...


US Patent US9585879 (2017)


BindingDB Entry DOI: 10.7270/Q2HX1FQR
More data for this
Ligand-Target Pair
Axin-1/Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50384798
PNG
(CHEMBL2037482 | US9585879, 6 | US9757369, 6)
Show SMILES CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
Show InChI InChI=1S/C24H35N3O4/c1-3-5-6-7-8-9-10-11-12-17-20(28)25-26-23(30)21-22(29)18-15-13-14-16-19(18)27(4-2)24(21)31/h13-16,29H,3-12,17H2,1-2H3,(H,25,28)(H,26,30)
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Article
PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a



Centro de Investigaciones Biologicas (CIB, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta expressed in Escherichia coli using GS-1 as substrate incubated for 20 mins by gamma[32P]ATP-based scintilla...


Eur J Med Chem 116: 281-289 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.035
BindingDB Entry DOI: 10.7270/Q2BP04P7
More data for this
Ligand-Target Pair
Axin-1/Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50384798
PNG
(CHEMBL2037482 | US9585879, 6 | US9757369, 6)
Show SMILES CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
Show InChI InChI=1S/C24H35N3O4/c1-3-5-6-7-8-9-10-11-12-17-20(28)25-26-23(30)21-22(29)18-15-13-14-16-19(18)27(4-2)24(21)31/h13-16,29H,3-12,17H2,1-2H3,(H,25,28)(H,26,30)
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Article
PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas-CSIC , Ramiro de Maeztu 9, 28040 Madrid, Spain.

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence o...


J Med Chem 60: 4983-5001 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00395
BindingDB Entry DOI: 10.7270/Q2NC63B9
More data for this
Ligand-Target Pair
Axin-1/Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50384798
PNG
(CHEMBL2037482 | US9585879, 6 | US9757369, 6)
Show SMILES CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
Show InChI InChI=1S/C24H35N3O4/c1-3-5-6-7-8-9-10-11-12-17-20(28)25-26-23(30)21-22(29)18-15-13-14-16-19(18)27(4-2)24(21)31/h13-16,29H,3-12,17H2,1-2H3,(H,25,28)(H,26,30)
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US Patent
n/an/a 2.85E+3n/an/an/an/an/an/a



Consejo Superior de Investigaciones Cientificas (CSIC)

US Patent


Assay Description
The enzyme inhibition assays were performed using the luminometric methodology of Kinase-GloŽ. The recombinant human GSK3 enzyme (catalogue no. 14-30...


US Patent US9757369 (2017)


BindingDB Entry DOI: 10.7270/Q2NK3H5Z
More data for this
Ligand-Target Pair
Axin-1/Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50384798
PNG
(CHEMBL2037482 | US9585879, 6 | US9757369, 6)
Show SMILES CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
Show InChI InChI=1S/C24H35N3O4/c1-3-5-6-7-8-9-10-11-12-17-20(28)25-26-23(30)21-22(29)18-15-13-14-16-19(18)27(4-2)24(21)31/h13-16,29H,3-12,17H2,1-2H3,(H,25,28)(H,26,30)
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Article
PubMed
n/an/a 3.01E+3n/an/an/an/an/an/a



Instituto de Quimica Medica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta incubated for 30 mins by Kinase Glo luminescent kinase assay


J Med Chem 54: 8461-70 (2011)


Article DOI: 10.1021/jm200996g
BindingDB Entry DOI: 10.7270/Q2125TPD
More data for this
Ligand-Target Pair