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Compile Data Set for Download or QSAR

Found 163 hits with Last Name = 'lauffer' and Initial = 'd'   
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))
BDBM50313056
PNG
((Z)-4-(2-(3-chlorophenyl)hydrazono)-3-(3,4-dimetho...)
Show SMILES COc1ccc(cc1OC)-c1[nH][nH]c(=O)c1N=Nc1cccc(Cl)c1 |w:16.17|
Show InChI InChI=1S/C17H15ClN4O3/c1-24-13-7-6-10(8-14(13)25-2)15-16(17(23)22-20-15)21-19-12-5-3-4-11(18)9-12/h3-9H,1-2H3,(H2,20,22,23)
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0.400n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313057
PNG
((Z)-3-(3,4-dimethoxyphenyl)-4-(2-(3-methoxyphenyl)...)
Show SMILES COc1cccc(c1)N=Nc1c([nH][nH]c1=O)-c1ccc(OC)c(OC)c1 |w:9.10|
Show InChI InChI=1S/C18H18N4O4/c1-24-13-6-4-5-12(10-13)19-21-17-16(20-22-18(17)23)11-7-8-14(25-2)15(9-11)26-3/h4-10H,1-3H3,(H2,20,22,23)
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0.400n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313050
PNG
((Z)-3-(4-methoxyphenyl)-4-(2-(3-methoxyphenyl)hydr...)
Show SMILES COc1ccc(cc1)-c1[nH][nH]c(=O)c1N=Nc1cccc(OC)c1 |w:14.15|
Show InChI InChI=1S/C17H16N4O3/c1-23-13-8-6-11(7-9-13)15-16(17(22)21-19-15)20-18-12-4-3-5-14(10-12)24-2/h3-10H,1-2H3,(H2,19,21,22)
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0.800n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313048
PNG
((Z)-4-(2-(3-chlorophenyl)hydrazono)-3-(4-methoxyph...)
Show SMILES COc1ccc(cc1)-c1[nH][nH]c(=O)c1N=Nc1cccc(Cl)c1 |w:14.15|
Show InChI InChI=1S/C16H13ClN4O2/c1-23-13-7-5-10(6-8-13)14-15(16(22)21-19-14)20-18-12-4-2-3-11(17)9-12/h2-9H,1H3,(H2,19,21,22)
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1.90n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313051
PNG
((Z)-3-(4-methoxyphenyl)-4-(2-(pyridin-3-yl)hydrazo...)
Show SMILES COc1ccc(cc1)-c1[nH][nH]c(=O)c1N=Nc1cccnc1 |w:14.15|
Show InChI InChI=1S/C15H13N5O2/c1-22-12-6-4-10(5-7-12)13-14(15(21)20-18-13)19-17-11-3-2-8-16-9-11/h2-9H,1H3,(H2,18,20,21)
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2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313059
PNG
((Z)-4-(2-(4-(diethylamino)phenyl)hydrazono)-3-(3,4...)
Show SMILES CCN(CC)c1ccc(cc1)N=Nc1c([nH][nH]c1=O)-c1ccc(OC)c(OC)c1 |w:12.13|
Show InChI InChI=1S/C21H25N5O3/c1-5-26(6-2)16-10-8-15(9-11-16)22-24-20-19(23-25-21(20)27)14-7-12-17(28-3)18(13-14)29-4/h7-13H,5-6H2,1-4H3,(H2,23,25,27)
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2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313036
PNG
((Z)-4-(2-(4-methoxyphenyl)hydrazono)-3-(4-methoxyp...)
Show SMILES COc1ccc(cc1)N=Nc1c([nH][nH]c1=O)-c1cnccc1OC |w:9.10|
Show InChI InChI=1S/C16H15N5O3/c1-23-11-5-3-10(4-6-11)18-20-15-14(19-21-16(15)22)12-9-17-8-7-13(12)24-2/h3-9H,1-2H3,(H2,19,21,22)
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2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313049
PNG
((Z)-4-(2-(4-chlorophenyl)hydrazono)-3-(4-methoxyph...)
Show SMILES COc1ccc(cc1)-c1[nH][nH]c(=O)c1N=Nc1ccc(Cl)cc1 |w:14.15|
Show InChI InChI=1S/C16H13ClN4O2/c1-23-13-8-2-10(3-9-13)14-15(16(22)21-19-14)20-18-12-6-4-11(17)5-7-12/h2-9H,1H3,(H2,19,21,22)
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2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313034
PNG
((Z)-3-(4-methoxyphenyl)-4-(2-(4-methoxyphenyl)hydr...)
Show SMILES COc1ccc(cc1)N=Nc1c([nH][nH]c1=O)-c1ccc(OC)cc1 |w:9.10|
Show InChI InChI=1S/C17H16N4O3/c1-23-13-7-3-11(4-8-13)15-16(17(22)21-19-15)20-18-12-5-9-14(24-2)10-6-12/h3-10H,1-2H3,(H2,19,21,22)
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2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313062
PNG
((Z)-4-(2-(4-chlorophenyl)hydrazono)-3-(4-methoxypy...)
Show SMILES COc1ccncc1-c1[nH][nH]c(=O)c1N=Nc1ccc(Cl)cc1 |w:14.15|
Show InChI InChI=1S/C15H12ClN5O2/c1-23-12-6-7-17-8-11(12)13-14(15(22)21-19-13)20-18-10-4-2-9(16)3-5-10/h2-8H,1H3,(H2,19,21,22)
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3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313060
PNG
((Z)-3-(3,4-dimethoxyphenyl)-4-(2-(4-morpholinophen...)
Show SMILES COc1ccc(cc1OC)-c1[nH][nH]c(=O)c1N=Nc1ccc(cc1)N1CCOCC1 |w:16.17|
Show InChI InChI=1S/C21H23N5O4/c1-28-17-8-3-14(13-18(17)29-2)19-20(21(27)25-23-19)24-22-15-4-6-16(7-5-15)26-9-11-30-12-10-26/h3-8,13H,9-12H2,1-2H3,(H2,23,25,27)
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3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313064
PNG
((Z)-4-(2-(3-methoxyphenyl)hydrazono)-3-(4-methoxyp...)
Show SMILES COc1cccc(c1)N=Nc1c([nH][nH]c1=O)-c1cnccc1OC |w:9.10|
Show InChI InChI=1S/C16H15N5O3/c1-23-11-5-3-4-10(8-11)18-20-15-14(19-21-16(15)22)12-9-17-7-6-13(12)24-2/h3-9H,1-2H3,(H2,19,21,22)
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3.70n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313041
PNG
((Z)-4-(2-(3-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4(5...)
Show SMILES COc1cccc(c1)-c1[nH][nH]c(=O)c1N=Nc1ccc(cc1)C#N |w:14.15|
Show InChI InChI=1S/C17H13N5O2/c1-24-14-4-2-3-12(9-14)15-16(17(23)22-20-15)21-19-13-7-5-11(10-18)6-8-13/h2-9H,1H3,(H2,20,22,23)
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4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313061
PNG
((Z)-3-(4-methoxypyridin-3-yl)-4-(2-phenylhydrazono...)
Show SMILES COc1ccncc1-c1[nH][nH]c(=O)c1N=Nc1ccccc1 |w:14.15|
Show InChI InChI=1S/C15H13N5O2/c1-22-12-7-8-16-9-11(12)13-14(15(21)20-18-13)19-17-10-5-3-2-4-6-10/h2-9H,1H3,(H2,18,20,21)
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4.5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313040
PNG
((Z)-3-(3-methoxyphenyl)-4-(2-(3-methoxyphenyl)hydr...)
Show SMILES COc1cccc(c1)N=Nc1c([nH][nH]c1=O)-c1cccc(OC)c1 |w:9.10|
Show InChI InChI=1S/C17H16N4O3/c1-23-13-7-3-5-11(9-13)15-16(17(22)21-19-15)20-18-12-6-4-8-14(10-12)24-2/h3-10H,1-2H3,(H2,19,21,22)
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5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313045
PNG
((Z)-4-(2-(3-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4(5...)
Show SMILES COc1cccc(c1)-c1[nH][nH]c(=O)c1N=Nc1ccc(cc1)C(O)=O |w:14.15|
Show InChI InChI=1S/C17H14N4O4/c1-25-13-4-2-3-11(9-13)14-15(16(22)21-19-14)20-18-12-7-5-10(6-8-12)17(23)24/h2-9H,1H3,(H,23,24)(H2,19,21,22)
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6.5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283345
PNG
((S)-3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydrox...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H30I2N4O8/c1-10(2)19(23(37)26-11(3)21(35)28-14(9-30)8-18(32)33)29-22(36)17(27-12(4)31)7-13-5-15(24)20(34)16(25)6-13/h5-6,9-11,14,17,19,34H,7-8H2,1-4H3,(H,26,37)(H,27,31)(H,28,35)(H,29,36)(H,32,33)/t11-,14-,17-,19-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313068
PNG
((Z)-4-(2-(3-(4-methoxypyridin-3-yl)-5-oxo-1H-pyraz...)
Show SMILES COc1ccncc1-c1[nH][nH]c(=O)c1N=Nc1ccc(cc1)C(O)=O |w:14.15|
Show InChI InChI=1S/C16H13N5O4/c1-25-12-6-7-17-8-11(12)13-14(15(22)21-19-13)20-18-10-4-2-9(3-5-10)16(23)24/h2-8H,1H3,(H,23,24)(H2,19,21,22)
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7.70n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313042
PNG
((Z)-3-(3-methoxyphenyl)-4-(2-(pyridin-2-yl)hydrazo...)
Show SMILES COc1cccc(c1)-c1[nH][nH]c(=O)c1N=Nc1ccccn1 |w:14.15|
Show InChI InChI=1S/C15H13N5O2/c1-22-11-6-4-5-10(9-11)13-14(15(21)20-18-13)19-17-12-7-2-3-8-16-12/h2-9H,1H3,(H2,18,20,21)
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8n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313038
PNG
((Z)-4-(2-(3-chlorophenyl)hydrazono)-3-(3-methoxyph...)
Show SMILES COc1cccc(c1)-c1[nH][nH]c(=O)c1N=Nc1cccc(Cl)c1 |w:14.15|
Show InChI InChI=1S/C16H13ClN4O2/c1-23-13-7-2-4-10(8-13)14-15(16(22)21-19-14)20-18-12-6-3-5-11(17)9-12/h2-9H,1H3,(H2,19,21,22)
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8n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313055
PNG
((Z)-3-(4-methoxyphenyl)-4-(2-(4-morpholinophenyl)h...)
Show SMILES COc1ccc(cc1)-c1[nH][nH]c(=O)c1N=Nc1ccc(cc1)N1CCOCC1 |w:14.15|
Show InChI InChI=1S/C20H21N5O3/c1-27-17-8-2-14(3-9-17)18-19(20(26)24-22-18)23-21-15-4-6-16(7-5-15)25-10-12-28-13-11-25/h2-9H,10-13H2,1H3,(H2,22,24,26)
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8n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313065
PNG
((Z)-4-(2-(3-(4-methoxypyridin-3-yl)-5-oxo-1H-pyraz...)
Show SMILES COc1ccncc1-c1[nH][nH]c(=O)c1N=Nc1ccc(cc1)C#N |w:14.15|
Show InChI InChI=1S/C16H12N6O2/c1-24-13-6-7-18-9-12(13)14-15(16(23)22-20-14)21-19-11-4-2-10(8-17)3-5-11/h2-7,9H,1H3,(H2,20,22,23)
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8.30n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313046
PNG
((Z)-4-(2-(4-(dimethylamino)phenyl)hydrazono)-3-(3-...)
Show SMILES COc1cccc(c1)-c1[nH][nH]c(=O)c1N=Nc1ccc(cc1)N(C)C |w:14.15|
Show InChI InChI=1S/C18H19N5O2/c1-23(2)14-9-7-13(8-10-14)19-21-17-16(20-22-18(17)24)12-5-4-6-15(11-12)25-3/h4-11H,1-3H3,(H2,20,22,24)
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9n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313039
PNG
((Z)-4-(2-(4-chlorophenyl)hydrazono)-3-(3-methoxyph...)
Show SMILES COc1cccc(c1)-c1[nH][nH]c(=O)c1N=Nc1ccc(Cl)cc1 |w:14.15|
Show InChI InChI=1S/C16H13ClN4O2/c1-23-13-4-2-3-10(9-13)14-15(16(22)21-19-14)20-18-12-7-5-11(17)6-8-12/h2-9H,1H3,(H2,19,21,22)
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9n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313035
PNG
((Z)-4-(2-(4-methoxyphenyl)hydrazono)-3-(3,4,5-trim...)
Show SMILES COc1ccc(cc1)N=Nc1c([nH][nH]c1=O)-c1cc(OC)c(OC)c(OC)c1 |w:9.10|
Show InChI InChI=1S/C19H20N4O5/c1-25-13-7-5-12(6-8-13)20-22-17-16(21-23-19(17)24)11-9-14(26-2)18(28-4)15(10-11)27-3/h5-10H,1-4H3,(H2,21,23,24)
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9n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313052
PNG
((Z)-3-(4-methoxyphenyl)-4-(2-(pyridin-4-yl)hydrazo...)
Show SMILES COc1ccc(cc1)-c1[nH][nH]c(=O)c1N=Nc1ccncc1 |w:14.15|
Show InChI InChI=1S/C15H13N5O2/c1-22-12-4-2-10(3-5-12)13-14(15(21)20-18-13)19-17-11-6-8-16-9-7-11/h2-9H,1H3,(H2,18,20,21)
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14n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313054
PNG
((Z)-4-(2-(4-(diethylamino)phenyl)hydrazono)-3-(4-m...)
Show SMILES CCN(CC)c1ccc(cc1)N=Nc1c([nH][nH]c1=O)-c1ccc(OC)cc1 |w:12.13|
Show InChI InChI=1S/C20H23N5O2/c1-4-25(5-2)16-10-8-15(9-11-16)21-23-19-18(22-24-20(19)26)14-6-12-17(27-3)13-7-14/h6-13H,4-5H2,1-3H3,(H2,22,24,26)
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16n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313067
PNG
((Z)-3-(4-methoxypyridin-3-yl)-4-(2-(pyridin-4-yl)h...)
Show SMILES COc1ccncc1-c1[nH][nH]c(=O)c1N=Nc1ccncc1 |w:14.15|
Show InChI InChI=1S/C14H12N6O2/c1-22-11-4-7-16-8-10(11)12-13(14(21)20-18-12)19-17-9-2-5-15-6-3-9/h2-8H,1H3,(H2,18,20,21)
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16n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313033
PNG
((Z)-3-(3-methoxyphenyl)-4-(2-(4-methoxyphenyl)hydr...)
Show SMILES COc1ccc(cc1)N=Nc1c([nH][nH]c1=O)-c1cccc(OC)c1 |w:9.10|
Show InChI InChI=1S/C17H16N4O3/c1-23-13-8-6-12(7-9-13)18-20-16-15(19-21-17(16)22)11-4-3-5-14(10-11)24-2/h3-10H,1-2H3,(H2,19,21,22)
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18n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313029
PNG
((Z)-4-(2-(4-methoxyphenyl)hydrazono)-3-phenyl-1H-p...)
Show SMILES COc1ccc(cc1)N=Nc1c([nH][nH]c1=O)-c1ccccc1 |w:9.10|
Show InChI InChI=1S/C16H14N4O2/c1-22-13-9-7-12(8-10-13)17-19-15-14(18-20-16(15)21)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,20,21)
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313031
PNG
((Z)-4-(2-(4-methoxyphenyl)hydrazono)-3-(pyridin-3-...)
Show SMILES COc1ccc(cc1)N=Nc1c([nH][nH]c1=O)-c1cccnc1 |w:9.10|
Show InChI InChI=1S/C15H13N5O2/c1-22-12-6-4-11(5-7-12)17-19-14-13(18-20-15(14)21)10-3-2-8-16-9-10/h2-9H,1H3,(H2,18,20,21)
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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22n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313044
PNG
((Z)-3-(3-methoxyphenyl)-4-(2-(pyridin-4-yl)hydrazo...)
Show SMILES COc1cccc(c1)-c1[nH][nH]c(=O)c1N=Nc1ccncc1 |w:14.15|
Show InChI InChI=1S/C15H13N5O2/c1-22-12-4-2-3-10(9-12)13-14(15(21)20-18-13)19-17-11-5-7-16-8-6-11/h2-9H,1H3,(H2,18,20,21)
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23n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313026
PNG
((Z)-4-(2-(4-chlorophenyl)hydrazono)-3-phenyl-1H-py...)
Show SMILES Clc1ccc(cc1)N=Nc1c([nH][nH]c1=O)-c1ccccc1 |w:8.9|
Show InChI InChI=1S/C15H11ClN4O/c16-11-6-8-12(9-7-11)17-19-14-13(18-20-15(14)21)10-4-2-1-3-5-10/h1-9H,(H2,18,20,21)
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23n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313066
PNG
((Z)-3-(4-methoxypyridin-3-yl)-4-(2-(pyridin-3-yl)h...)
Show SMILES COc1ccncc1-c1[nH][nH]c(=O)c1N=Nc1cccnc1 |w:14.15|
Show InChI InChI=1S/C14H12N6O2/c1-22-11-4-6-16-8-10(11)12-13(14(21)20-18-12)19-17-9-3-2-5-15-7-9/h2-8H,1H3,(H2,18,20,21)
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23n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl |t:6|
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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24n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283348
PNG
((S)-3-{(S)-2-[(S)-2-(3,3-Dichloro-propionylamino)-...)
Show SMILES CC(C)[C@H](NC(=O)CC(Cl)Cl)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C15H23Cl2N3O6/c1-7(2)13(20-11(22)5-10(16)17)15(26)18-8(3)14(25)19-9(6-21)4-12(23)24/h6-10,13H,4-5H2,1-3H3,(H,18,26)(H,19,25)(H,20,22)(H,23,24)/t8-,9-,13-/m0/s1
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28n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313032
PNG
((Z)-4-(2-(4-methoxyphenyl)hydrazono)-3-(pyridin-4-...)
Show SMILES COc1ccc(cc1)N=Nc1c([nH][nH]c1=O)-c1ccncc1 |w:9.10|
Show InChI InChI=1S/C15H13N5O2/c1-22-12-4-2-11(3-5-12)17-19-14-13(18-20-15(14)21)10-6-8-16-9-7-10/h2-9H,1H3,(H2,18,20,21)
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30n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313043
PNG
((Z)-3-(3-methoxyphenyl)-4-(2-(pyridin-3-yl)hydrazo...)
Show SMILES COc1cccc(c1)-c1[nH][nH]c(=O)c1N=Nc1cccnc1 |w:14.15|
Show InChI InChI=1S/C15H13N5O2/c1-22-12-6-2-4-10(8-12)13-14(15(21)20-18-13)19-17-11-5-3-7-16-9-11/h2-9H,1H3,(H2,18,20,21)
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30n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313028
PNG
((Z)-4-(2-(3-methoxyphenyl)hydrazono)-3-phenyl-1H-p...)
Show SMILES COc1cccc(c1)N=Nc1c([nH][nH]c1=O)-c1ccccc1 |w:9.10|
Show InChI InChI=1S/C16H14N4O2/c1-22-13-9-5-8-12(10-13)17-19-15-14(18-20-16(15)21)11-6-3-2-4-7-11/h2-10H,1H3,(H2,18,20,21)
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35n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313037
PNG
((Z)-3-(3-methoxyphenyl)-4-(2-phenylhydrazono)-1H-p...)
Show SMILES COc1cccc(c1)-c1[nH][nH]c(=O)c1N=Nc1ccccc1 |w:14.15|
Show InChI InChI=1S/C16H14N4O2/c1-22-13-9-5-6-11(10-13)14-15(16(21)20-18-14)19-17-12-7-3-2-4-8-12/h2-10H,1H3,(H2,18,20,21)
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39n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283341
PNG
((S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-phenyl-pr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O7/c1-13(2)20(23(34)24-14(3)21(32)26-17(12-28)11-19(30)31)27-22(33)18(25-15(4)29)10-16-8-6-5-7-9-16/h5-9,12-14,17-18,20H,10-11H2,1-4H3,(H,24,34)(H,25,29)(H,26,32)(H,27,33)(H,30,31)/t14-,17-,18-,20-/m0/s1
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42n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313023
PNG
((Z)-4-(2-(2-chlorophenyl)hydrazono)-3-(3,4-dimetho...)
Show SMILES COc1ccc(cc1OC)-c1[nH][nH]c(=O)c1N=Nc1ccccc1Cl |w:16.17|
Show InChI InChI=1S/C17H15ClN4O3/c1-24-13-8-7-10(9-14(13)25-2)15-16(17(23)22-20-15)21-19-12-6-4-3-5-11(12)18/h3-9H,1-2H3,(H2,20,22,23)
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44n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313069
PNG
((Z)-3-(4-methoxypyridin-3-yl)-4-(2-(4-morpholinoph...)
Show SMILES COc1ccncc1-c1[nH][nH]c(=O)c1N=Nc1ccc(cc1)N1CCOCC1 |w:14.15|
Show InChI InChI=1S/C19H20N6O3/c1-27-16-6-7-20-12-15(16)17-18(19(26)24-22-17)23-21-13-2-4-14(5-3-13)25-8-10-28-11-9-25/h2-7,12H,8-11H2,1H3,(H2,22,24,26)
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50n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283346
PNG
((S)-3-[(S)-2-({(S)-2-[(S)-2-Acetylamino-3-(4-hydro...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)28(5)14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(25-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,30)(H,26,34)(H,27,35)(H,32,33)/t14-,17-,19-,21-/m0/s1
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59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313047
PNG
((Z)-3-(3-methoxyphenyl)-4-(2-(4-morpholinophenyl)h...)
Show SMILES COc1cccc(c1)-c1[nH][nH]c(=O)c1N=Nc1ccc(cc1)N1CCOCC1 |w:14.15|
Show InChI InChI=1S/C20H21N5O3/c1-27-17-4-2-3-14(13-17)18-19(20(26)24-22-18)23-21-15-5-7-16(8-6-15)25-9-11-28-12-10-25/h2-8,13H,9-12H2,1H3,(H2,22,24,26)
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59n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50313051
PNG
((Z)-3-(4-methoxyphenyl)-4-(2-(pyridin-3-yl)hydrazo...)
Show SMILES COc1ccc(cc1)-c1[nH][nH]c(=O)c1N=Nc1cccnc1 |w:14.15|
Show InChI InChI=1S/C15H13N5O2/c1-22-12-6-4-10(5-7-12)13-14(15(21)20-18-13)19-17-11-3-2-8-16-9-11/h2-9H,1H3,(H2,18,20,21)
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62n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50313050
PNG
((Z)-3-(4-methoxyphenyl)-4-(2-(3-methoxyphenyl)hydr...)
Show SMILES COc1ccc(cc1)-c1[nH][nH]c(=O)c1N=Nc1cccc(OC)c1 |w:14.15|
Show InChI InChI=1S/C17H16N4O3/c1-23-13-8-6-11(7-9-13)15-16(17(22)21-19-15)20-18-12-4-3-5-14(10-12)24-2/h3-10H,1-2H3,(H2,19,21,22)
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66n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50313061
PNG
((Z)-3-(4-methoxypyridin-3-yl)-4-(2-phenylhydrazono...)
Show SMILES COc1ccncc1-c1[nH][nH]c(=O)c1N=Nc1ccccc1 |w:14.15|
Show InChI InChI=1S/C15H13N5O2/c1-22-12-7-8-16-9-11(12)13-14(15(21)20-18-13)19-17-10-5-3-2-4-6-10/h2-9H,1H3,(H2,18,20,21)
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76n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
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