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Compile Data Set for Download or QSAR

Found 108 hits with Last Name = 'taygerly' and Initial = 'j'   
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
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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10n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50428877
PNG
(CHEMBL2338480)
Show SMILES Cc1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
Show InChI InChI=1S/C18H12Cl4N2O3S/c1-10-4-13(9-23-8-10)27-18-15(21)6-12(7-16(18)22)24-28(25,26)17-3-2-11(19)5-14(17)20/h2-9,24H,1H3
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n/an/a 1n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039982
PNG
(CHEMBL3358345)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C36H40FN7O3/c1-6-42-12-14-43(15-13-42)26-10-11-32(38-20-26)40-30-17-24(21-41(5)34(30)46)27-8-7-9-31(28(27)22-45)44-35(47)33-23(19-39-44)16-25(18-29(33)37)36(2,3)4/h7-11,16-21,45H,6,12-15,22H2,1-5H3,(H,38,40)
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n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039983
PNG
(CHEMBL3358346)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C35H38FN7O3/c1-35(2,3)24-15-22-18-38-43(34(46)32(22)28(36)17-24)30-8-6-7-26(27(30)21-44)23-16-29(33(45)41(5)20-23)39-31-10-9-25(19-37-31)42-13-11-40(4)12-14-42/h6-10,15-20,44H,11-14,21H2,1-5H3,(H,37,39)
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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039978
PNG
(CHEMBL3352876)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)nc1
Show InChI InChI=1S/C36H37FN6O3/c1-3-41-13-15-42(16-14-41)27-9-10-33(38-20-27)39-31-19-26(21-40(2)35(31)45)28-5-4-6-32(29(28)22-44)43-12-11-24-17-25(23-7-8-23)18-30(37)34(24)36(43)46/h4-6,9-12,17-21,23,44H,3,7-8,13-16,22H2,1-2H3,(H,38,39)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50428878
PNG
(CHEMBL2338479)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1cc(Cl)c(Oc2cncc(c2)C#N)c(Cl)c1
Show InChI InChI=1S/C18H9Cl4N3O3S/c19-11-1-2-17(14(20)4-11)29(26,27)25-12-5-15(21)18(16(22)6-12)28-13-3-10(7-23)8-24-9-13/h1-6,8-9,25H
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n/an/a 10n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428881
PNG
(CHEMBL2331773)
Show SMILES CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc(Cl)c1Oc1cncc(Cl)c1
Show InChI InChI=1S/C19H12Cl4N2O4S/c1-10(26)15-6-13(25-30(27,28)18-3-2-11(20)5-16(18)22)7-17(23)19(15)29-14-4-12(21)8-24-9-14/h2-9,25H,1H3
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n/an/a 12n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428884
PNG
(CHEMBL2331786)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C20H16Cl3N3O4S/c1-2-25-20(27)16-9-14(4-5-18(16)30-15-7-13(22)10-24-11-15)26-31(28,29)19-6-3-12(21)8-17(19)23/h3-11,26H,2H2,1H3,(H,25,27)
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n/an/a 15n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428885
PNG
(CHEMBL2331781)
Show SMILES CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C19H13Cl3N2O4S/c1-11(25)16-8-14(3-4-18(16)28-15-6-13(21)9-23-10-15)24-29(26,27)19-5-2-12(20)7-17(19)22/h2-10,24H,1H3
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n/an/a 15n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428854
PNG
(CHEMBL1236924)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1
Show InChI InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H
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n/an/a 17n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428883
PNG
(CHEMBL2331774)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C21H16BrClF3N3O5S/c1-2-28-20(30)16-9-14(4-5-17(16)33-15-8-13(23)10-27-11-15)29-35(31,32)19-6-3-12(22)7-18(19)34-21(24,25)26/h3-11,29H,2H2,1H3,(H,28,30)
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n/an/a 18n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428882
PNG
(CHEMBL2331771)
Show SMILES Fc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc(Cl)c1Oc1cncc(Cl)c1
Show InChI InChI=1S/C17H9Cl4FN2O3S/c18-9-1-2-16(13(20)4-9)28(25,26)24-11-5-14(21)17(15(22)6-11)27-12-3-10(19)7-23-8-12/h1-8,24H
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n/an/a 18n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428857
PNG
(CHEMBL2338472)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1ccc(Oc2cnc3ccccc3c2)c(Cl)c1
Show InChI InChI=1S/C21H13Cl3N2O3S/c22-14-5-8-21(18(24)10-14)30(27,28)26-15-6-7-20(17(23)11-15)29-16-9-13-3-1-2-4-19(13)25-12-16/h1-12,26H
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n/an/a 18n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428877
PNG
(CHEMBL2338480)
Show SMILES Cc1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
Show InChI InChI=1S/C18H12Cl4N2O3S/c1-10-4-13(9-23-8-10)27-18-15(21)6-12(7-16(18)22)24-28(25,26)17-3-2-11(19)5-14(17)20/h2-9,24H,1H3
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n/an/a 19n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428887
PNG
(CHEMBL2338487)
Show SMILES COc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C18H13Cl3N2O4S/c1-26-17-8-13(3-4-16(17)27-14-6-12(20)9-22-10-14)23-28(24,25)18-5-2-11(19)7-15(18)21/h2-10,23H,1H3
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n/an/a 19n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428865
PNG
(CHEMBL2338477)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1cc(Cl)c(Oc2ccc3ncccc3c2)c(Cl)c1
Show InChI InChI=1S/C21H12Cl4N2O3S/c22-13-3-6-20(16(23)9-13)31(28,29)27-14-10-17(24)21(18(25)11-14)30-15-4-5-19-12(8-15)2-1-7-26-19/h1-11,27H
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n/an/a 20n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428864
PNG
(CHEMBL2331772)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1cc(Cl)c(Oc2cncc(Cl)c2)c(Cl)c1
Show InChI InChI=1S/C17H9Cl5N2O3S/c18-9-1-2-16(13(20)4-9)28(25,26)24-11-5-14(21)17(15(22)6-11)27-12-3-10(19)7-23-8-12/h1-8,24H
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n/an/a 21n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428868
PNG
(CHEMBL2331782)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1ccc(Oc2cncc(Cl)c2)c(Cl)c1
Show InChI InChI=1S/C17H10Cl4N2O3S/c18-10-1-4-17(15(21)6-10)27(24,25)23-12-2-3-16(14(20)7-12)26-13-5-11(19)8-22-9-13/h1-9,23H
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n/an/a 21n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428871
PNG
(CHEMBL2331785)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C21H18Cl3N3O4S/c1-3-26-21(28)16-8-14(4-5-19(16)31-15-7-13(22)10-25-11-15)27-32(29,30)20-6-12(2)17(23)9-18(20)24/h4-11,27H,3H2,1-2H3,(H,26,28)
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n/an/a 25n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428858
PNG
(CHEMBL2338474)
Show SMILES FC(F)(F)c1ccc(c(Cl)c1)S(=O)(=O)Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1
Show InChI InChI=1S/C22H12Cl3F3N2O3S/c23-16-8-13(22(26,27)28)5-6-20(16)34(31,32)30-14-9-17(24)21(18(25)10-14)33-15-7-12-3-1-2-4-19(12)29-11-15/h1-11,30H
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n/an/a 25n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428874
PNG
(CHEMBL2331777)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2ccc(I)cc2)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C20H17ClIN3O4S/c1-2-24-20(26)18-10-15(25-30(27,28)17-6-3-14(22)4-7-17)5-8-19(18)29-16-9-13(21)11-23-12-16/h3-12,25H,2H2,1H3,(H,24,26)
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n/an/a 25n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428878
PNG
(CHEMBL2338479)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1cc(Cl)c(Oc2cncc(c2)C#N)c(Cl)c1
Show InChI InChI=1S/C18H9Cl4N3O3S/c19-11-1-2-17(14(20)4-11)29(26,27)25-12-5-15(21)18(16(22)6-12)28-13-3-10(7-23)8-24-9-13/h1-6,8-9,25H
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n/an/a 27n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428856
PNG
(CHEMBL2338475)
Show SMILES CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cnc2ccccc2c1
Show InChI InChI=1S/C23H16Cl2N2O4S/c1-14(28)19-12-17(27-32(29,30)23-9-6-16(24)11-20(23)25)7-8-22(19)31-18-10-15-4-2-3-5-21(15)26-13-18/h2-13,27H,1H3
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n/an/a 30n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50428873
PNG
(CHEMBL2338481)
Show SMILES NC(=O)c1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
Show InChI InChI=1S/C18H11Cl4N3O4S/c19-10-1-2-16(13(20)4-10)30(27,28)25-11-5-14(21)17(15(22)6-11)29-12-3-9(18(23)26)7-24-8-12/h1-8,25H,(H2,23,26)
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n/an/a 30n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428876
PNG
(CHEMBL2338478)
Show SMILES FC(F)(F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc(c1Oc1cncc(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C19H9Cl3F6N2O3S/c20-9-1-2-16(15(22)4-9)34(31,32)30-11-5-13(18(23,24)25)17(14(6-11)19(26,27)28)33-12-3-10(21)7-29-8-12/h1-8,30H
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n/an/a 31n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428873
PNG
(CHEMBL2338481)
Show SMILES NC(=O)c1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
Show InChI InChI=1S/C18H11Cl4N3O4S/c19-10-1-2-16(13(20)4-10)30(27,28)25-11-5-14(21)17(15(22)6-11)29-12-3-9(18(23)26)7-24-8-12/h1-8,25H,(H2,23,26)
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n/an/a 32n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428870
PNG
(CHEMBL2338482)
Show SMILES CC(=O)c1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
Show InChI InChI=1S/C19H12Cl4N2O4S/c1-10(26)11-4-14(9-24-8-11)29-19-16(22)6-13(7-17(19)23)25-30(27,28)18-3-2-12(20)5-15(18)21/h2-9,25H,1H3
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n/an/a 34n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428880
PNG
(CHEMBL2331775)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C20H16Cl3N3O4S/c1-2-25-20(27)16-8-13(3-6-19(16)30-14-7-12(21)10-24-11-14)26-31(28,29)15-4-5-17(22)18(23)9-15/h3-11,26H,2H2,1H3,(H,25,27)
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n/an/a 35n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428866
PNG
(CHEMBL2331783)
Show SMILES Fc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C17H10Cl3FN2O3S/c18-10-1-4-17(14(20)6-10)27(24,25)23-12-2-3-16(15(21)7-12)26-13-5-11(19)8-22-9-13/h1-9,23H
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n/an/a 36n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039981
PNG
(CHEMBL3358344)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C36H41N7O3/c1-6-41-14-16-42(17-15-41)27-11-13-33(37-21-27)39-31-19-25(22-40(5)35(31)46)28-8-7-9-32(30(28)23-44)43-34(45)29-12-10-26(36(2,3)4)18-24(29)20-38-43/h7-13,18-22,44H,6,14-17,23H2,1-5H3,(H,37,39)
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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428855
PNG
(CHEMBL2338473)
Show SMILES Fc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cnc2ccccc2c1
Show InChI InChI=1S/C21H13Cl2FN2O3S/c22-14-5-8-21(17(23)10-14)30(27,28)26-15-6-7-20(18(24)11-15)29-16-9-13-3-1-2-4-19(13)25-12-16/h1-12,26H
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n/an/a 40n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039971
PNG
(CHEMBL3358339)
Show SMILES CN(C)c1cc(F)c2c(ccn(-c3cccc(c3CO)-c3cc(Nc4ccc(cn4)C(=O)N4CCOCC4)c(=O)n(C)c3)c2=O)c1
Show InChI InChI=1S/C34H33FN6O5/c1-38(2)24-15-21-9-10-41(34(45)31(21)27(35)17-24)29-6-4-5-25(26(29)20-42)23-16-28(33(44)39(3)19-23)37-30-8-7-22(18-36-30)32(43)40-11-13-46-14-12-40/h4-10,15-19,42H,11-14,20H2,1-3H3,(H,36,37)
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n/an/a 40n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428869
PNG
(CHEMBL2331778)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C20H17ClN4O6S/c1-2-23-20(26)18-10-14(3-8-19(18)31-16-9-13(21)11-22-12-16)24-32(29,30)17-6-4-15(5-7-17)25(27)28/h3-12,24H,2H2,1H3,(H,23,26)
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n/an/a 49n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039974
PNG
(CHEMBL3358341)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(N3CCc4cc(cc(F)c4C3=O)C(C)(C)C#N)c2CO)nc1
Show InChI InChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40)
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n/an/a 50n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428879
PNG
(CHEMBL2331787)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2ccc(cc2Cl)C(F)(F)F)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C21H16Cl2F3N3O4S/c1-2-28-20(30)16-9-14(4-5-18(16)33-15-8-13(22)10-27-11-15)29-34(31,32)19-6-3-12(7-17(19)23)21(24,25)26/h3-11,29H,2H2,1H3,(H,28,30)
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n/an/a 50n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039972
PNG
(CHEMBL3358340)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(N3CCc4cc(ccc4C3=O)C(C)(C)C#N)c2CO)nc1
Show InChI InChI=1S/C36H39N7O3/c1-36(2,23-37)26-8-10-29-24(18-26)12-13-43(34(29)45)32-7-5-6-28(30(32)22-44)25-19-31(35(46)41(4)21-25)39-33-11-9-27(20-38-33)42-16-14-40(3)15-17-42/h5-11,18-21,44H,12-17,22H2,1-4H3,(H,38,39)
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n/an/a 60n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428872
PNG
(CHEMBL2338483)
Show SMILES FC(F)(F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C18H10Cl3F3N2O3S/c19-10-1-4-17(15(21)6-10)30(27,28)26-12-2-3-16(14(7-12)18(22,23)24)29-13-5-11(20)8-25-9-13/h1-9,26H
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n/an/a 66n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428853
PNG
(CHEMBL2331784)
Show SMILES CCOC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C20H16Cl2N2O5S/c1-2-28-20(25)18-10-15(24-30(26,27)17-6-3-13(21)4-7-17)5-8-19(18)29-16-9-14(22)11-23-12-16/h3-12,24H,2H2,1H3
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n/an/a 80n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428867
PNG
(CHEMBL2338484)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1ccc(Oc2cncc(Cl)c2)c(c1)C#N
Show InChI InChI=1S/C18H10Cl3N3O3S/c19-12-1-4-18(16(21)7-12)28(25,26)24-14-2-3-17(11(5-14)8-22)27-15-6-13(20)9-23-10-15/h1-7,9-10,24H
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n/an/a 110n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428875
PNG
(CHEMBL2331776)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C20H17Cl2N3O4S/c1-2-24-20(26)18-10-15(25-30(27,28)17-6-3-13(21)4-7-17)5-8-19(18)29-16-9-14(22)11-23-12-16/h3-12,25H,2H2,1H3,(H,24,26)
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n/an/a 160n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039963
PNG
(CHEMBL3358336)
Show SMILES CN(C)c1ccc2C(=O)N(CCc2c1)c1cccc(-c2cc(Nc3ccc(cn3)N3CCOCC3)c(=O)n(C)c2)c1CO
Show InChI InChI=1S/C33H36N6O4/c1-36(2)24-7-9-27-22(17-24)11-12-39(32(27)41)30-6-4-5-26(28(30)21-40)23-18-29(33(42)37(3)20-23)35-31-10-8-25(19-34-31)38-13-15-43-16-14-38/h4-10,17-20,40H,11-16,21H2,1-3H3,(H,34,35)
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n/an/a 190n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/a 200n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039964
PNG
(CHEMBL3358337)
Show SMILES CN(C)c1ccc2C(=O)N(CCc2c1)c1cc(F)cc(c1CO)-c1cc(Nc2ccc(cn2)N2CCOCC2)c(=O)n(C)c1
Show InChI InChI=1S/C33H35FN6O4/c1-37(2)24-4-6-26-21(14-24)8-9-40(32(26)42)30-17-23(34)16-27(28(30)20-41)22-15-29(33(43)38(3)19-22)36-31-7-5-25(18-35-31)39-10-12-44-13-11-39/h4-7,14-19,41H,8-13,20H2,1-3H3,(H,35,36)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039965
PNG
(CHEMBL3358338)
Show SMILES CN(C)c1ccc2c(ccn(-c3cccc(-c4cc(Nc5ccc(cn5)C(=O)N5CCOCC5)c(=O)n(C)c4)c3CO)c2=O)c1
Show InChI InChI=1S/C34H34N6O5/c1-37(2)25-8-9-27-22(17-25)11-12-40(33(27)43)30-6-4-5-26(28(30)21-41)24-18-29(34(44)38(3)20-24)36-31-10-7-23(19-35-31)32(42)39-13-15-45-16-14-39/h4-12,17-20,41H,13-16,21H2,1-3H3,(H,35,36)
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n/an/a 280n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50428871
PNG
(CHEMBL2331785)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C21H18Cl3N3O4S/c1-3-26-21(28)16-8-14(4-5-19(16)31-15-7-13(22)10-25-11-15)27-32(29,30)20-6-12(2)17(23)9-18(20)24/h4-11,27H,3H2,1-2H3,(H,26,28)
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n/an/a 360n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50428870
PNG
(CHEMBL2338482)
Show SMILES CC(=O)c1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
Show InChI InChI=1S/C19H12Cl4N2O4S/c1-10(26)11-4-14(9-24-8-11)29-19-16(22)6-13(7-17(19)23)25-30(27,28)18-3-2-12(20)5-15(18)21/h2-9,25H,1H3
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428860
PNG
(CHEMBL2331559)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2ccc(OC)cc2)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C21H20ClN3O5S/c1-3-24-21(26)19-11-15(4-9-20(19)30-17-10-14(22)12-23-13-17)25-31(27,28)18-7-5-16(29-2)6-8-18/h4-13,25H,3H2,1-2H3,(H,24,26)
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n/an/a 400n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039980
PNG
(CHEMBL3358343)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ccc3cc(cc(Cl)c3c2=O)C2CC2)nc1
Show InChI InChI=1S/C35H35ClN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428859
PNG
(CHEMBL2338476)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1
Show InChI InChI=1S/C22H14Cl3NO3S/c23-16-6-10-22(20(25)12-16)30(27,28)26-17-7-9-21(19(24)13-17)29-18-8-5-14-3-1-2-4-15(14)11-18/h1-13,26H
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50428867
PNG
(CHEMBL2338484)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1ccc(Oc2cncc(Cl)c2)c(c1)C#N
Show InChI InChI=1S/C18H10Cl3N3O3S/c19-12-1-4-18(16(21)7-12)28(25,26)24-14-2-3-17(11(5-14)8-22)27-15-6-13(20)9-23-10-15/h1-7,9-10,24H
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
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