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PubMed code 16408003

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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


(Mus musculus)		BDBM50325986
PNG
(3-(6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-...)
Show SMILES Nc1cccc(c1)-c1cc2c(Oc3cccc(O)c3)ncnc2[nH]1
Show InChI InChI=1S/C18H14N4O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14/h1-10,23H,19H2,(H,20,21,22)
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n/an/a 30n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to GSK-3 beta in mouse D3 cells

Nat Chem Biol 1: 74-84 (2006)


Article DOI: 10.1038/nchembio0705-74
BindingDB Entry DOI: 10.7270/Q2MC9118
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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n/an/an/an/a 2.90E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human A549 cells assessed as induction of alpha-tubulin acetylation by fluorescence microscopy

Nat Chem Biol 1: 74-84 (2006)


Article DOI: 10.1038/nchembio0705-74
BindingDB Entry DOI: 10.7270/Q2MC9118
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Mus musculus)		BDBM50325986
PNG
(3-(6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-...)
Show SMILES Nc1cccc(c1)-c1cc2c(Oc3cccc(O)c3)ncnc2[nH]1
Show InChI InChI=1S/C18H14N4O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14/h1-10,23H,19H2,(H,20,21,22)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of GSK-3 beta in mouse D3 cells assessed as induction of neuron specific marker neurofilament-M by immunofluorescence method

Nat Chem Biol 1: 74-84 (2006)


Article DOI: 10.1038/nchembio0705-74
BindingDB Entry DOI: 10.7270/Q2MC9118
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50167161
PNG
((E)-3-{3-[Cyclohexanecarbonyl-(4'-dimethylamino-bi...)
Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1
Show InChI InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
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n/an/an/an/a 25n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Agonist activity at FXR

Nat Chem Biol 1: 74-84 (2006)


Article DOI: 10.1038/nchembio0705-74
BindingDB Entry DOI: 10.7270/Q2MC9118
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Mus musculus)		BDBM50325986
PNG
(3-(6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-...)
Show SMILES Nc1cccc(c1)-c1cc2c(Oc3cccc(O)c3)ncnc2[nH]1
Show InChI InChI=1S/C18H14N4O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14/h1-10,23H,19H2,(H,20,21,22)
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n/an/an/a 126n/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of GSK-3 beta in mouse D3 cells

Nat Chem Biol 1: 74-84 (2006)


Article DOI: 10.1038/nchembio0705-74
BindingDB Entry DOI: 10.7270/Q2MC9118
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Mus musculus)		BDBM50325986
PNG
(3-(6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-...)
Show SMILES Nc1cccc(c1)-c1cc2c(Oc3cccc(O)c3)ncnc2[nH]1
Show InChI InChI=1S/C18H14N4O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14/h1-10,23H,19H2,(H,20,21,22)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of GSK-3 beta in mouse D3 cells assessed as induction of neuron specific marker beta3-tubulin by immunofluorescence method

Nat Chem Biol 1: 74-84 (2006)


Article DOI: 10.1038/nchembio0705-74
BindingDB Entry DOI: 10.7270/Q2MC9118
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Mus musculus)		BDBM50325986
PNG
(3-(6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-...)
Show SMILES Nc1cccc(c1)-c1cc2c(Oc3cccc(O)c3)ncnc2[nH]1
Show InChI InChI=1S/C18H14N4O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14/h1-10,23H,19H2,(H,20,21,22)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of GSK-3 beta in mouse D3 cells assessed as induction of neuron specific marker neurofilament-M by immunofluorescence method

Nat Chem Biol 1: 74-84 (2006)


Article DOI: 10.1038/nchembio0705-74
BindingDB Entry DOI: 10.7270/Q2MC9118
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%