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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 346.8
BDBM50113707
Purchase
Wt: 360.8
BDBM50267719

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 20 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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PubMed
n/an/a 30n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 340n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cdc2/cyclin B assessed as [32P] incorporation in histone H1 from [gamma32P]ATP


Science 281: 533-538 (1998)


Article DOI: 10.1126/science.281.5376.533
BindingDB Entry DOI: 10.7270/Q28G8MMG
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 1.59E+3n/an/an/an/a7.44



ARIAD Pharmaceuticals



Assay Description
Inhibition of human Src kinase activity by ARIAD compounds were measured in a homogeneous time-resolved fluorescence resonance energy transfer (TR-FR...


Chem Biol Drug Des 67: 46-57 (2006)


Article DOI: 10.1111/j.1747-0285.2005.00316.x
BindingDB Entry DOI: 10.7270/Q2M61HRQ
More data for this
Ligand-Target Pair
Pho80/Pho85


(Saccharomyces cerevisiae)
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of yeast W303 Pho85 phosphorylation assessed as [32P] incorporation in histone H1 from [gamma32P]ATP by scintillation counting


Science 281: 533-538 (1998)


Article DOI: 10.1126/science.281.5376.533
BindingDB Entry DOI: 10.7270/Q28G8MMG
More data for this
Ligand-Target Pair
Cell division control protein 28


(Saccharomyces cerevisiae)
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of yeast W303 cdc28 phosphorylation assessed as [32P] incorporation in histone H1 from [gamma32P]ATP by scintillation counting


Science 281: 533-538 (1998)


Article DOI: 10.1126/science.281.5376.533
BindingDB Entry DOI: 10.7270/Q28G8MMG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens)
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 1.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electr...


ACS Med Chem Lett 3: 129-134 (2012)


Article DOI: 10.1021/ml200239k
BindingDB Entry DOI: 10.7270/Q2F76DMC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens)
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 1.13E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Mer kinase (588 to 855 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells measured every mi...


Bioorg Med Chem 24: 3083-3092 (2016)


Article DOI: 10.1016/j.bmc.2016.05.025
BindingDB Entry DOI: 10.7270/Q23B621J
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens)
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 1.13E+4n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of MER (588 to 855) (unknown origin) by fluorescence assay


Eur J Med Chem 61: 2-25 (2013)


Article DOI: 10.1016/j.ejmech.2012.06.005
BindingDB Entry DOI: 10.7270/Q2V40WJP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens)
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 1.13E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Mer kinase


ACS Med Chem Lett 2: 907-912 (2011)


Article DOI: 10.1021/ml200198x
BindingDB Entry DOI: 10.7270/Q2DZ099R
More data for this
Ligand-Target Pair
Interferon-induced, double-stranded RNA-activated protein kinase


(Homo sapiens)
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 1.60E+4n/an/an/an/an/an/a



Weill Cornell Medical College

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay


Bioorg Med Chem Lett 21: 4108-14 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.149
BindingDB Entry DOI: 10.7270/Q2KK9C4H
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 2.20E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)


Article DOI: 10.1021/jm011002c
BindingDB Entry DOI: 10.7270/Q25B01SB
More data for this
Ligand-Target Pair
Meiotic mRNA stability protein kinase SSN3


(Saccharomyces cerevisiae)
BDBM50267719
PNG
(2-(6-((3-chlorophenyl)(methyl)amino)-9-isopropyl-9...)
Show SMILES CC(C)n1cnc2c(nc(NCCO)nc12)N(C)c1cccc(Cl)c1
Show InChI InChI=1S/C17H21ClN6O/c1-11(2)24-10-20-14-15(21-17(19-7-8-25)22-16(14)24)23(3)13-6-4-5-12(18)9-13/h4-6,9-11,25H,7-8H2,1-3H3,(H,19,21,22)
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of yeast W303 Srb10 phosphorylation assessed as [32P] incorporation in histone H1 from [gamma32P]ATP by scintillation counting


Science 281: 533-538 (1998)


Article DOI: 10.1126/science.281.5376.533
BindingDB Entry DOI: 10.7270/Q28G8MMG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CAK1


(Saccharomyces cerevisiae)
BDBM50267719
PNG
(2-(6-((3-chlorophenyl)(methyl)amino)-9-isopropyl-9...)
Show SMILES CC(C)n1cnc2c(nc(NCCO)nc12)N(C)c1cccc(Cl)c1
Show InChI InChI=1S/C17H21ClN6O/c1-11(2)24-10-20-14-15(21-17(19-7-8-25)22-16(14)24)23(3)13-6-4-5-12(18)9-13/h4-6,9-11,25H,7-8H2,1-3H3,(H,19,21,22)
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of yeast W303 Cak1 phosphorylation assessed as [32P] incorporation in histone H1 from [gamma32P]ATP by scintillation counting


Science 281: 533-538 (1998)


Article DOI: 10.1126/science.281.5376.533
BindingDB Entry DOI: 10.7270/Q28G8MMG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase KIN28


(Saccharomyces cerevisiae)
BDBM50267719
PNG
(2-(6-((3-chlorophenyl)(methyl)amino)-9-isopropyl-9...)
Show SMILES CC(C)n1cnc2c(nc(NCCO)nc12)N(C)c1cccc(Cl)c1
Show InChI InChI=1S/C17H21ClN6O/c1-11(2)24-10-20-14-15(21-17(19-7-8-25)22-16(14)24)23(3)13-6-4-5-12(18)9-13/h4-6,9-11,25H,7-8H2,1-3H3,(H,19,21,22)
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of yeast W303 Kin28 phosphorylation assessed as [32P] incorporation in histone H1 from [gamma32P]ATP by scintillation counting


Science 281: 533-538 (1998)


Article DOI: 10.1126/science.281.5376.533
BindingDB Entry DOI: 10.7270/Q28G8MMG
More data for this
Ligand-Target Pair
Pho80/Pho85


(Saccharomyces cerevisiae)
BDBM50267719
PNG
(2-(6-((3-chlorophenyl)(methyl)amino)-9-isopropyl-9...)
Show SMILES CC(C)n1cnc2c(nc(NCCO)nc12)N(C)c1cccc(Cl)c1
Show InChI InChI=1S/C17H21ClN6O/c1-11(2)24-10-20-14-15(21-17(19-7-8-25)22-16(14)24)23(3)13-6-4-5-12(18)9-13/h4-6,9-11,25H,7-8H2,1-3H3,(H,19,21,22)
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of yeast W303 Pho85 phosphorylation assessed as [32P] incorporation in histone H1 from [gamma32P]ATP by scintillation counting


Science 281: 533-538 (1998)


Article DOI: 10.1126/science.281.5376.533
BindingDB Entry DOI: 10.7270/Q28G8MMG
More data for this
Ligand-Target Pair
Cell division control protein 28


(Saccharomyces cerevisiae)
BDBM50267719
PNG
(2-(6-((3-chlorophenyl)(methyl)amino)-9-isopropyl-9...)
Show SMILES CC(C)n1cnc2c(nc(NCCO)nc12)N(C)c1cccc(Cl)c1
Show InChI InChI=1S/C17H21ClN6O/c1-11(2)24-10-20-14-15(21-17(19-7-8-25)22-16(14)24)23(3)13-6-4-5-12(18)9-13/h4-6,9-11,25H,7-8H2,1-3H3,(H,19,21,22)
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of yeast W303 cdc28 phosphorylation assessed as [32P] incorporation in histone H1 from [gamma32P]ATP by scintillation counting


Science 281: 533-538 (1998)


Article DOI: 10.1126/science.281.5376.533
BindingDB Entry DOI: 10.7270/Q28G8MMG
More data for this
Ligand-Target Pair
Meiotic mRNA stability protein kinase SSN3


(Saccharomyces cerevisiae)
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of yeast W303 Srb10 phosphorylation assessed as [32P] incorporation in histone H1 from [gamma32P]ATP by scintillation counting


Science 281: 533-538 (1998)


Article DOI: 10.1126/science.281.5376.533
BindingDB Entry DOI: 10.7270/Q28G8MMG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase KIN28


(Saccharomyces cerevisiae)
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of yeast W303 Kin28 phosphorylation assessed as [32P] incorporation in histone H1 from [gamma32P]ATP by scintillation counting


Science 281: 533-538 (1998)


Article DOI: 10.1126/science.281.5376.533
BindingDB Entry DOI: 10.7270/Q28G8MMG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CAK1


(Saccharomyces cerevisiae)
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of yeast W303 Cak1 phosphorylation assessed as [32P] incorporation in histone H1 from [gamma32P]ATP by scintillation counting


Science 281: 533-538 (1998)


Article DOI: 10.1126/science.281.5376.533
BindingDB Entry DOI: 10.7270/Q28G8MMG
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 126n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to GSK3-beta


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair