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Compile Data Set for Download or QSAR

Found 104 hits with Last Name = 'ahlberg' 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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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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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)
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)
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
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)
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
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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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)
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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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)
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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
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
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)
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)
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)
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)
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50257917
PNG
(CHEMBL494027 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCOCC3)ccc12
Show InChI InChI=1S/C24H28N6O3S/c1-24(2,32)15-30-19-4-3-16(14-29-7-9-33-10-8-29)11-18(19)27-23(30)28-22(31)21-6-5-20(34-21)17-12-25-26-13-17/h3-6,11-13,32H,7-10,14-15H2,1-2H3,(H,25,26)(H,27,28,31)
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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)
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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n/an/a 2n/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)
BDBM50257549
PNG
(CHEMBL492931 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cnc(C)o3)nc2c1
Show InChI InChI=1S/C28H27N5O4S/c1-17-29-15-22(37-17)23-12-13-24(38-23)25(34)31-27-30-20-14-19(10-11-21(20)33(27)16-28(2,3)36)32(4)26(35)18-8-6-5-7-9-18/h5-15,36H,16H2,1-4H3,(H,30,31,34)
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n/an/a 3n/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)
BDBM50257916
PNG
(CHEMBL493008 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCCCC3CO)ccc12
Show InChI InChI=1S/C26H32N6O3S/c1-26(2,35)16-32-21-7-6-17(14-31-10-4-3-5-19(31)15-33)11-20(21)29-25(32)30-24(34)23-9-8-22(36-23)18-12-27-28-13-18/h6-9,11-13,19,33,35H,3-5,10,14-16H2,1-2H3,(H,27,28)(H,29,30,34)
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n/an/a 3n/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)
BDBM50257915
PNG
(CHEMBL493007 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C25H30N6O2S/c1-25(2,33)16-31-20-7-6-17(15-30-10-4-3-5-11-30)12-19(20)28-24(31)29-23(32)22-9-8-21(34-22)18-13-26-27-14-18/h6-9,12-14,33H,3-5,10-11,15-16H2,1-2H3,(H,26,27)(H,28,29,32)
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n/an/a 3n/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)
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
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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n/an/a 3n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50257754
PNG
(CHEMBL494136 | N-(5-((dimethylamino)methyl)-1-(2-h...)
Show SMILES CN(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C22H26N6O2S/c1-22(2,30)13-28-17-6-5-14(12-27(3)4)9-16(17)25-21(28)26-20(29)19-8-7-18(31-19)15-10-23-24-11-15/h5-11,30H,12-13H2,1-4H3,(H,23,24)(H,25,26,29)
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n/an/a 3n/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)
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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n/an/a 3n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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
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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n/an/a 3n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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
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 4n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50257752
PNG
(CHEMBL499219 | N-(5-(aminomethyl)-1-(2-hydroxy-2-m...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN)ccc12
Show InChI InChI=1S/C20H22N6O2S/c1-20(2,28)11-26-15-4-3-12(8-21)7-14(15)24-19(26)25-18(27)17-6-5-16(29-17)13-9-22-23-10-13/h3-7,9-10,28H,8,11,21H2,1-2H3,(H,22,23)(H,24,25,27)
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n/an/a 4n/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)
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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n/an/a 6n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50257656
PNG
(CHEMBL493107 | N-(5-((cyclohexylamino)methyl)-1-(2...)
Show SMILES Cc1ncc(o1)-c1ccc(s1)C(=O)Nc1nc2cc(CNC3CCCCC3)ccc2n1CC(C)(C)O
Show InChI InChI=1S/C27H33N5O3S/c1-17-28-15-22(35-17)23-11-12-24(36-23)25(33)31-26-30-20-13-18(14-29-19-7-5-4-6-8-19)9-10-21(20)32(26)16-27(2,3)34/h9-13,15,19,29,34H,4-8,14,16H2,1-3H3,(H,30,31,33)
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n/an/a 8n/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)
BDBM50257696
PNG
(CHEMBL493318 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CN(Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)c1ccccc1
Show InChI InChI=1S/C27H28N6O2S/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/h4-15,35H,16-17H2,1-3H3,(H,28,29)(H,30,31,34)
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n/an/a 8n/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)
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
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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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) in presence of 1 mM ATP


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)
BDBM50257655
PNG
(CHEMBL493106 | N-(5-((cyclohexyl(methyl)amino)meth...)
Show SMILES CN(Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cnc(C)o3)nc2c1)C1CCCCC1
Show InChI InChI=1S/C28H35N5O3S/c1-18-29-15-23(36-18)24-12-13-25(37-24)26(34)31-27-30-21-14-19(16-32(4)20-8-6-5-7-9-20)10-11-22(21)33(27)17-28(2,3)35/h10-15,20,35H,5-9,16-17H2,1-4H3,(H,30,31,34)
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n/an/a 8n/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)
BDBM50257915
PNG
(CHEMBL493007 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C25H30N6O2S/c1-25(2,33)16-31-20-7-6-17(15-30-10-4-3-5-11-30)12-19(20)28-24(31)29-23(32)22-9-8-21(34-22)18-13-26-27-14-18/h6-9,12-14,33H,3-5,10-11,15-16H2,1-2H3,(H,26,27)(H,28,29,32)
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n/an/a 11n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50257654
PNG
(CHEMBL492758 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES Cc1ncc(o1)-c1ccc(s1)C(=O)Nc1nc2cc(CNc3ccccc3)ccc2n1CC(C)(C)O
Show InChI InChI=1S/C27H27N5O3S/c1-17-28-15-22(35-17)23-11-12-24(36-23)25(33)31-26-30-20-13-18(14-29-19-7-5-4-6-8-19)9-10-21(20)32(26)16-27(2,3)34/h4-13,15,29,34H,14,16H2,1-3H3,(H,30,31,33)
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n/an/a 11n/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)
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 12n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50257917
PNG
(CHEMBL494027 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCOCC3)ccc12
Show InChI InChI=1S/C24H28N6O3S/c1-24(2,32)15-30-19-4-3-16(14-29-7-9-33-10-8-29)11-18(19)27-23(30)28-22(31)21-6-5-20(34-21)17-12-25-26-13-17/h3-6,11-13,32H,7-10,14-15H2,1-2H3,(H,25,26)(H,27,28,31)
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n/an/a 13n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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
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 13n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) in presence of 1 mM ATP


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)
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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n/an/a 13n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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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n/an/a 19n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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 20n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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
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 20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) in presence of 1 mM ATP


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)
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
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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n/an/a 20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) in presence of 1 mM ATP


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)
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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n/an/a 21n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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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n/an/a 25n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50257754
PNG
(CHEMBL494136 | N-(5-((dimethylamino)methyl)-1-(2-h...)
Show SMILES CN(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C22H26N6O2S/c1-22(2,30)13-28-17-6-5-14(12-27(3)4)9-16(17)25-21(28)26-20(29)19-8-7-18(31-19)15-10-23-24-11-15/h5-11,30H,12-13H2,1-4H3,(H,23,24)(H,25,26,29)
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n/an/a 26n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50257916
PNG
(CHEMBL493008 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CN3CCCCC3CO)ccc12
Show InChI InChI=1S/C26H32N6O3S/c1-26(2,35)16-32-21-7-6-17(14-31-10-4-3-5-19(31)15-33)11-20(21)29-25(32)30-24(34)23-9-8-22(36-23)18-12-27-28-13-18/h6-9,11-13,19,33,35H,3-5,10,14-16H2,1-2H3,(H,27,28)(H,29,30,34)
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n/an/a 58n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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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n/an/a 62n/an/an/an/an/an/a



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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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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n/an/a 75n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) in presence of 1 mM ATP


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
Insulin receptor


(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
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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n/an/a 93n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRK


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)
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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n/an/a 98n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) in presence of 1 mM ATP


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)
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 99n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) in presence of 1 mM ATP


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
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