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Compile Data Set for Download or QSAR

Found 2314 hits with Last Name = 'thomson' 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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50234380
PNG
(CHEMBL245876 | quinolin-8-yl 4-methyl-3-(piperidin...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Oc1cccc2cccnc12
Show InChI InChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3
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3n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 1725-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.042
BindingDB Entry DOI: 10.7270/Q2X92B1F
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50234380
PNG
(CHEMBL245876 | quinolin-8-yl 4-methyl-3-(piperidin...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Oc1cccc2cccnc12
Show InChI InChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3
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4n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 1725-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.042
BindingDB Entry DOI: 10.7270/Q2X92B1F
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50257851
PNG
((S)-4-((2',3'-dichlorobiphenyl-4-yl)methyl)-2-phen...)
Show SMILES Clc1cccc(c1Cl)-c1ccc(CN2CCO[C@H](C2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C23H21Cl2NO/c24-21-8-4-7-20(23(21)25)18-11-9-17(10-12-18)15-26-13-14-27-22(16-26)19-5-2-1-3-6-19/h1-12,22H,13-16H2/t22-/m1/s1
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104n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]Win55212 form human CB2 receptor transfected in HEK cells


Bioorg Med Chem Lett 19: 1604-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.033
BindingDB Entry DOI: 10.7270/Q2K937DD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50257851
PNG
((S)-4-((2',3'-dichlorobiphenyl-4-yl)methyl)-2-phen...)
Show SMILES Clc1cccc(c1Cl)-c1ccc(CN2CCO[C@H](C2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C23H21Cl2NO/c24-21-8-4-7-20(23(21)25)18-11-9-17(10-12-18)15-26-13-14-27-22(16-26)19-5-2-1-3-6-19/h1-12,22H,13-16H2/t22-/m1/s1
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312n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human CB2 receptor transfected in HEK cells


Bioorg Med Chem Lett 19: 1604-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.033
BindingDB Entry DOI: 10.7270/Q2K937DD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258007
PNG
((S)-N-(2,4-dichlorophenyl)-5-((2-phenylmorpholino)...)
Show SMILES Clc1ccc(Nc2ccc(CN3CCO[C@H](C3)c3ccccc3)cn2)c(Cl)c1 |r|
Show InChI InChI=1S/C22H21Cl2N3O/c23-18-7-8-20(19(24)12-18)26-22-9-6-16(13-25-22)14-27-10-11-28-21(15-27)17-4-2-1-3-5-17/h1-9,12-13,21H,10-11,14-15H2,(H,25,26)/t21-/m1/s1
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2.65E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]Win55212 form human CB2 receptor transfected in HEK cells


Bioorg Med Chem Lett 19: 1604-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.033
BindingDB Entry DOI: 10.7270/Q2K937DD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50211843
PNG
(2-(2,4-dichlorophenylamino)-4-trifluoromethyl-pyri...)
Show SMILES FC(F)(F)c1nc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
Show InChI InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
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>5.00E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human CB2 receptor transfected in HEK cells


Bioorg Med Chem Lett 19: 1604-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.033
BindingDB Entry DOI: 10.7270/Q2K937DD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258007
PNG
((S)-N-(2,4-dichlorophenyl)-5-((2-phenylmorpholino)...)
Show SMILES Clc1ccc(Nc2ccc(CN3CCO[C@H](C3)c3ccccc3)cn2)c(Cl)c1 |r|
Show InChI InChI=1S/C22H21Cl2N3O/c23-18-7-8-20(19(24)12-18)26-22-9-6-16(13-25-22)14-27-10-11-28-21(15-27)17-4-2-1-3-5-17/h1-9,12-13,21H,10-11,14-15H2,(H,25,26)/t21-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human CB2 receptor transfected in HEK cells


Bioorg Med Chem Lett 19: 1604-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.033
BindingDB Entry DOI: 10.7270/Q2K937DD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50211843
PNG
(2-(2,4-dichlorophenylamino)-4-trifluoromethyl-pyri...)
Show SMILES FC(F)(F)c1nc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
Show InChI InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
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>1.00E+4n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]Win55212 form human CB2 receptor transfected in HEK cells


Bioorg Med Chem Lett 19: 1604-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.033
BindingDB Entry DOI: 10.7270/Q2K937DD
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs


Bioorg Med Chem Lett 23: 6640-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.052
BindingDB Entry DOI: 10.7270/Q2DN46G5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression ...


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.510n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs


Bioorg Med Chem Lett 21: 6842-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.018
BindingDB Entry DOI: 10.7270/Q2CV4J51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.510n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA


J Med Chem 53: 6681-98 (2010)


Article DOI: 10.1021/jm100751q
BindingDB Entry DOI: 10.7270/Q2571D0X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257855
PNG
((R)-N-(5-(((3,3-dimethylbutan-2-yl)(methyl)amino)m...)
Show SMILES C[C@@H](N(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r|
Show InChI InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50444205
PNG
(CHEMBL3093463)
Show SMILES CC[C@@H](Cn1cc(C#N)c2ccccc12)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl |r|
Show InChI InChI=1S/C19H18Cl2N4O2S/c1-2-14(11-25-10-12(9-22)15-5-3-4-6-18(15)25)24-28(26,27)19-16(21)7-13(20)8-17(19)23/h3-8,10,14,24H,2,11,23H2,1H3/t14-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay


Bioorg Med Chem Lett 23: 6640-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.052
BindingDB Entry DOI: 10.7270/Q2DN46G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257699
PNG
(CHEMBL493928 | N-(5-((cyclohexylamino)methyl)-1-(2...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNC3CCCCC3)ccc12
Show InChI InChI=1S/C26H32N6O2S/c1-26(2,34)16-32-21-9-8-17(13-27-19-6-4-3-5-7-19)12-20(21)30-25(32)31-24(33)23-11-10-22(35-23)18-14-28-29-15-18/h8-12,14-15,19,27,34H,3-7,13,16H2,1-2H3,(H,28,29)(H,30,31,33)
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257856
PNG
((S)-N-(5-((3,3-dimethylbutan-2-ylamino)methyl)-1-(...)
Show SMILES C[C@H](NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r|
Show InChI InChI=1S/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257805
PNG
(CHEMBL522871 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CC(C)CNCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C24H30N6O2S/c1-15(2)10-25-11-16-5-6-19-18(9-16)28-23(30(19)14-24(3,4)32)29-22(31)21-8-7-20(33-21)17-12-26-27-13-17/h5-9,12-13,15,25,32H,10-11,14H2,1-4H3,(H,26,27)(H,28,29,31)
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257806
PNG
((R)-N-(5-((3,3-dimethylbutan-2-ylamino)methyl)-1-(...)
Show SMILES C[C@@H](NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r|
Show InChI InChI=1S/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/m1/s1
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257803
PNG
(CHEMBL521695 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CN(Cc1cccnc1)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C27H29N7O2S/c1-27(2,36)17-34-22-7-6-18(15-33(3)16-19-5-4-10-28-12-19)11-21(22)31-26(34)32-25(35)24-9-8-23(37-24)20-13-29-30-14-20/h4-14,36H,15-17H2,1-3H3,(H,29,30)(H,31,32,35)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production


ACS Med Chem Lett 5: 1318-23 (2014)


Article DOI: 10.1021/ml500387y
BindingDB Entry DOI: 10.7270/Q2639RCZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257857
PNG
((S)-N-(5-(((3,3-dimethylbutan-2-yl)(methyl)amino)m...)
Show SMILES C[C@H](N(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r|
Show InChI InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/m0/s1
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50356050
PNG
(CHEMBL1911650)
Show SMILES COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(ccc2[nH]1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F4N2O2/c1-21(2,18-10-16(24)5-7-20(18)31-3)13-22(30,23(25,26)27)11-17-9-15-8-14(12-28)4-6-19(15)29-17/h4-10,29-30H,11,13H2,1-3H3/t22-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect ce...


Bioorg Med Chem Lett 21: 6842-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.018
BindingDB Entry DOI: 10.7270/Q2CV4J51
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257918
PNG
(CHEMBL522682 | N-(5-((3,5-dimethylmorpholino)methy...)
Show SMILES CC1COCC(C)N1Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C26H32N6O3S/c1-16-13-35-14-17(2)31(16)12-18-5-6-21-20(9-18)29-25(32(21)15-26(3,4)34)30-24(33)23-8-7-22(36-23)19-10-27-28-11-19/h5-11,16-17,34H,12-15H2,1-4H3,(H,27,28)(H,29,30,33)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257755
PNG
(CHEMBL493537 | N-(5-((benzylamino)methyl)-1-(2-hyd...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNCc3ccccc3)ccc12
Show InChI InChI=1S/C27H28N6O2S/c1-27(2,35)17-33-22-9-8-19(14-28-13-18-6-4-3-5-7-18)12-21(22)31-26(33)32-25(34)24-11-10-23(36-24)20-15-29-30-16-20/h3-12,15-16,28,35H,13-14,17H2,1-2H3,(H,29,30)(H,31,32,34)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078118
PNG
(CHEMBL3417524)
Show SMILES CN(C)C(=O)Cn1cc(cn1)-c1nc(no1)[C@](C)(C1CC1)c1ccc(cc1)-c1ccc(N)nc1 |r|
Show InChI InChI=1/C25H27N7O2/c1-25(20-9-10-20,19-7-4-16(5-8-19)17-6-11-21(26)27-12-17)24-29-23(34-30-24)18-13-28-32(14-18)15-22(33)31(2)3/h4-8,11-14,20H,9-10,15H2,1-3H3,(H2,26,27)/t25-/s2
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n/an/a 1.10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078123
PNG
(CHEMBL3417526)
Show SMILES CN(C)C(=O)Cn1cc(cn1)-c1nc(no1)[C@](C)(C1CC1)c1ccc(cc1)-c1cnc(N)cn1 |r|
Show InChI InChI=1/C24H26N8O2/c1-24(18-8-9-18,17-6-4-15(5-7-17)19-11-27-20(25)12-26-19)23-29-22(34-30-23)16-10-28-32(13-16)14-21(33)31(2)3/h4-7,10-13,18H,8-9,14H2,1-3H3,(H2,25,27)/t24-/s2
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n/an/a 1.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078080
PNG
(CHEMBL3417520)
Show SMILES Cn1cc(cn1)-c1nc(no1)[C@](C)(C1CC1)c1ccc(cc1)-c1cnc(N)nc1 |r|
Show InChI InChI=1/C21H21N7O/c1-21(17-7-8-17,19-26-18(29-27-19)15-11-25-28(2)12-15)16-5-3-13(4-6-16)14-9-23-20(22)24-10-14/h3-6,9-12,17H,7-8H2,1-2H3,(H2,22,23,24)/t21-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50326945
PNG
((R)-2-((1H-pyrrolo[3,2-c]pyridin-2-yl)methyl)-1,1,...)
Show SMILES COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F4N2O2/c1-19(2,16-9-14(22)4-5-18(16)29-3)12-20(28,21(23,24)25)10-15-8-13-11-26-7-6-17(13)27-15/h4-9,11,27-28H,10,12H2,1-3H3/t20-/m0/s1
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Boehringer-Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluore...


J Med Chem 53: 6681-98 (2010)


Article DOI: 10.1021/jm100751q
BindingDB Entry DOI: 10.7270/Q2571D0X
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50326943
PNG
((R)-2-((1H-pyrrolo[2,3-c]pyridin-2-yl)methyl)-1,1,...)
Show SMILES COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F4N2O2/c1-19(2,16-9-14(22)4-5-18(16)29-3)12-20(28,21(23,24)25)10-15-8-13-6-7-26-11-17(13)27-15/h4-9,11,27-28H,10,12H2,1-3H3/t20-/m0/s1
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Boehringer-Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluore...


J Med Chem 53: 6681-98 (2010)


Article DOI: 10.1021/jm100751q
BindingDB Entry DOI: 10.7270/Q2571D0X
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078053
PNG
(CHEMBL3417414)
Show SMILES Nc1ncc(cn1)-c1ccc(cc1)C1(CCC1)c1noc(n1)-c1ccccc1
Show InChI InChI=1S/C22H19N5O/c23-21-24-13-17(14-25-21)15-7-9-18(10-8-15)22(11-4-12-22)20-26-19(28-27-20)16-5-2-1-3-6-16/h1-3,5-10,13-14H,4,11-12H2,(H2,23,24,25)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078078
PNG
(CHEMBL3417518)
Show SMILES CC(C)[C@@](C)(c1noc(n1)-c1cnn(C)c1)c1ccc(cc1)-c1cnc(N)nc1 |r|
Show InChI InChI=1/C21H23N7O/c1-13(2)21(3,19-26-18(29-27-19)16-11-25-28(4)12-16)17-7-5-14(6-8-17)15-9-23-20(22)24-10-15/h5-13H,1-4H3,(H2,22,23,24)/t21-/s2
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n/an/a 1.60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078119
PNG
(CHEMBL3417525)
Show SMILES CN(C)C(=O)Cn1cc(cn1)-c1nc(no1)[C@](C)(C1CC1)c1ccc(cc1)-c1cnc(N)nc1 |r|
Show InChI InChI=1/C24H26N8O2/c1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3/h4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27)/t24-/s2
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n/an/a 1.70n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208836
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-4-...)
Show SMILES O=C(C[C@@H](CC1CCc2ccccc2C1)C(=O)N[C@@]1(CCN(C1)C1CCCCC1)C#N)N1CCOCC1 |w:5.4|
Show InChI InChI=1S/C30H42N4O3/c31-21-30(12-13-34(22-30)27-8-2-1-3-9-27)32-29(36)26(20-28(35)33-14-16-37-17-15-33)19-23-10-11-24-6-4-5-7-25(24)18-23/h4-7,23,26-27H,1-3,8-20,22H2,(H,32,36)/t23?,26-,30+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078035
PNG
(CHEMBL3417429)
Show SMILES Cn1cc(cn1)-c1nc(no1)C1(CCC1)c1ccc(cc1)-c1cnc(N)nc1
Show InChI InChI=1S/C20H19N7O/c1-27-12-15(11-24-27)17-25-18(26-28-17)20(7-2-8-20)16-5-3-13(4-6-16)14-9-22-19(21)23-10-14/h3-6,9-12H,2,7-8H2,1H3,(H2,21,22,23)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257855
PNG
((R)-N-(5-(((3,3-dimethylbutan-2-yl)(methyl)amino)m...)
Show SMILES C[C@@H](N(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r|
Show InChI InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/m1/s1
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50444187
PNG
(CHEMBL3093461)
Show SMILES CC[C@@H](Cn1ccc2ccccc12)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl |r|
Show InChI InChI=1S/C18H19Cl2N3O2S/c1-2-14(11-23-8-7-12-5-3-4-6-17(12)23)22-26(24,25)18-15(20)9-13(19)10-16(18)21/h3-10,14,22H,2,11,21H2,1H3/t14-/m0/s1
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay


Bioorg Med Chem Lett 23: 6640-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.052
BindingDB Entry DOI: 10.7270/Q2DN46G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257698
PNG
(CHEMBL522849 | N-(5-((cyclohexyl(methyl)amino)meth...)
Show SMILES CN(Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C1CCCCC1
Show InChI InChI=1S/C27H34N6O2S/c1-27(2,35)17-33-22-10-9-18(16-32(3)20-7-5-4-6-8-20)13-21(22)30-26(33)31-25(34)24-12-11-23(36-24)19-14-28-29-15-19/h9-15,20,35H,4-8,16-17H2,1-3H3,(H,28,29)(H,30,31,34)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257697
PNG
(CHEMBL493319 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNc3ccccc3)ccc12
Show InChI InChI=1S/C26H26N6O2S/c1-26(2,34)16-32-21-9-8-17(13-27-19-6-4-3-5-7-19)12-20(21)30-25(32)31-24(33)23-11-10-22(35-23)18-14-28-29-15-18/h3-12,14-15,27,34H,13,16H2,1-2H3,(H,28,29)(H,30,31,33)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257804
PNG
(CHEMBL495026 | N-(5-((sec-butylamino)methyl)-1-(2-...)
Show SMILES CCC(C)NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C24H30N6O2S/c1-5-15(2)25-11-16-6-7-19-18(10-16)28-23(30(19)14-24(3,4)32)29-22(31)21-9-8-20(33-21)17-12-26-27-13-17/h6-10,12-13,15,25,32H,5,11,14H2,1-4H3,(H,26,27)(H,28,29,31)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257753
PNG
(CHEMBL494135 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CNCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C21H24N6O2S/c1-21(2,29)12-27-16-5-4-13(9-22-3)8-15(16)25-20(27)26-19(28)18-7-6-17(30-18)14-10-23-24-11-14/h4-8,10-11,22,29H,9,12H2,1-3H3,(H,23,24)(H,25,26,28)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001768
PNG
(CHEMBL3233281)
Show SMILES Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C |r|
Show InChI InChI=1S/C24H31FN2O/c1-16-7-8-18(25)12-20(16)23(5,6)15-24(28,22(2,3)4)13-19-11-17-14-26-10-9-21(17)27-19/h7-12,14,27-28H,13,15H2,1-6H3/t24-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257962
PNG
(CHEMBL494743 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCC(O)C3)ccc12
Show InChI InChI=1S/C24H28N6O3S/c1-24(2,33)14-30-19-4-3-15(12-29-8-7-17(31)13-29)9-18(19)27-23(30)28-22(32)21-6-5-20(34-21)16-10-25-26-11-16/h3-6,9-11,17,31,33H,7-8,12-14H2,1-2H3,(H,25,26)(H,27,28,32)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50041902
PNG
(CHEMBL3358925)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(ncc2[nH]1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1/C27H26F4N2O/c1-17-9-10-20(28)13-22(17)25(2,3)16-26(34,27(29,30)31)14-21-11-19-12-23(32-15-24(19)33-21)18-7-5-4-6-8-18/h4-13,15,33-34H,14,16H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production


ACS Med Chem Lett 5: 1318-23 (2014)


Article DOI: 10.1021/ml500387y
BindingDB Entry DOI: 10.7270/Q2639RCZ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50041957
PNG
(CHEMBL3358935)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(ncc2[nH]1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1/C25H29F4N3O3/c1-23(2,19-12-17(26)4-5-21(19)34-3)15-24(33,25(27,28)29)13-18-10-16-11-22(30-14-20(16)31-18)32-6-8-35-9-7-32/h4-5,10-12,14,31,33H,6-9,13,15H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production


ACS Med Chem Lett 5: 1318-23 (2014)


Article DOI: 10.1021/ml500387y
BindingDB Entry DOI: 10.7270/Q2639RCZ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50041973
PNG
(CHEMBL3358937)
Show SMILES CC(C)(CC(O)(Cc1cc2cc(ncc2[nH]1)N1CCOCC1)C(F)(F)F)c1ccccc1S(C)(=O)=O
Show InChI InChI=1/C25H30F3N3O4S/c1-23(2,19-6-4-5-7-21(19)36(3,33)34)16-24(32,25(26,27)28)14-18-12-17-13-22(29-15-20(17)30-18)31-8-10-35-11-9-31/h4-7,12-13,15,30,32H,8-11,14,16H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production


ACS Med Chem Lett 5: 1318-23 (2014)


Article DOI: 10.1021/ml500387y
BindingDB Entry DOI: 10.7270/Q2639RCZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257858
PNG
(CHEMBL492990 | N-(5-(((2-(dimethylamino)ethyl)(met...)
Show SMILES CN(C)CCN(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C25H33N7O2S/c1-25(2,34)16-32-20-7-6-17(15-31(5)11-10-30(3)4)12-19(20)28-24(32)29-23(33)22-9-8-21(35-22)18-13-26-27-14-18/h6-9,12-14,34H,10-11,15-16H2,1-5H3,(H,26,27)(H,28,29,33)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50444204
PNG
(CHEMBL3093462)
Show SMILES CC[C@@H](Cn1cc(C)c2ccccc12)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl |r|
Show InChI InChI=1S/C19H21Cl2N3O2S/c1-3-14(11-24-10-12(2)15-6-4-5-7-18(15)24)23-27(25,26)19-16(21)8-13(20)9-17(19)22/h4-10,14,23H,3,11,22H2,1-2H3/t14-/m0/s1
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay


Bioorg Med Chem Lett 23: 6640-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.052
BindingDB Entry DOI: 10.7270/Q2DN46G5
More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238434
PNG
(CHEMBL4098952)
Show SMILES O=C(N1CCN(CC1)c1ccncn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
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A GlaxoSmithKline Company

Curated by ChEMBL




J Med Chem 60: 5455-5471 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50444390
PNG
(CHEMBL3094468)
Show SMILES CC[C@@H](Cc1ccc(O)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C |r|
Show InChI InChI=1S/C21H29NO3S/c1-7-19(12-18-8-9-20(23)17(6)16(18)5)22-26(24,25)21-14(3)10-13(2)11-15(21)4/h8-11,19,22-23H,7,12H2,1-6H3/t19-/m0/s1
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay


Bioorg Med Chem Lett 23: 6645-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.047
BindingDB Entry DOI: 10.7270/Q2VQ345N
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50326945
PNG
((R)-2-((1H-pyrrolo[3,2-c]pyridin-2-yl)methyl)-1,1,...)
Show SMILES COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F4N2O2/c1-19(2,16-9-14(22)4-5-18(16)29-3)12-20(28,21(23,24)25)10-15-8-13-11-26-7-6-17(13)27-15/h4-9,11,27-28H,10,12H2,1-3H3/t20-/m0/s1
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Boehringer-Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA


J Med Chem 53: 6681-98 (2010)


Article DOI: 10.1021/jm100751q
BindingDB Entry DOI: 10.7270/Q2571D0X
More data for this
Ligand-Target Pair
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