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Compile Data Set for Download or QSAR

Found 186 hits with Last Name = 'fleck' and Initial = 'r'   
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
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50330100
PNG
(CHEMBL1271550 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C22H15F3N4O/c23-22(24,25)20-13-19(16-7-4-12-26-14-16)28-29(20)18-10-8-17(9-11-18)27-21(30)15-5-2-1-3-6-15/h1-14H,(H,27,30)
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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 [3H]-cDPPO from human Ephx2 by cell-based assay

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50330103
PNG
(CHEMBL1271608 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)16-8-9-19(26-13-16)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,26,27,30)
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n/an/a 4.70n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26864
PNG
(2-aminobenzimidazole with trans-stilbene, 8a | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=Cc4cccnc4)s3)nc2c1 |w:28.28|
Show InChI InChI=1S/C30H26N6O3S/c1-35(29(39)21-7-3-2-4-8-21)22-10-13-25-24(18-22)33-30(36(25)17-15-27(31)37)34-28(38)26-14-12-23(40-26)11-9-20-6-5-16-32-19-20/h2-14,16,18-19H,15,17H2,1H3,(H2,31,37)(H,33,34,38)
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n/an/a 5n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26860
PNG
(2-aminobenzimidazole with trans-stilbene, 8c | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=CC#N)s3)nc2c1 |w:28.28|
Show InChI InChI=1S/C26H22N6O3S/c1-31(25(35)17-6-3-2-4-7-17)18-9-11-21-20(16-18)29-26(32(21)15-13-23(28)33)30-24(34)22-12-10-19(36-22)8-5-14-27/h2-12,16H,13,15H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 5n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26881
PNG
(2-aminobenzimidazole with trans-stilbene, 8x | 5-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=Cc4ncc(N)cn4)s3)nc2c1 |w:28.28|
Show InChI InChI=1S/C29H26N8O3S/c1-36(28(40)18-5-3-2-4-6-18)20-7-10-23-22(15-20)34-29(37(23)14-13-25(31)38)35-27(39)24-11-8-21(41-24)9-12-26-32-16-19(30)17-33-26/h2-12,15-17H,13-14,30H2,1H3,(H2,31,38)(H,34,35,39)
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n/an/a 5n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50330103
PNG
(CHEMBL1271608 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)16-8-9-19(26-13-16)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,26,27,30)
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26872
PNG
(2-aminobenzimidazole with trans-stilbene, 8n | 5-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=Cc4ccccc4N)s3)nc2c1 |w:28.28|
Show InChI InChI=1S/C31H28N6O3S/c1-36(30(40)21-8-3-2-4-9-21)22-12-15-26-25(19-22)34-31(37(26)18-17-28(33)38)35-29(39)27-16-14-23(41-27)13-11-20-7-5-6-10-24(20)32/h2-16,19H,17-18,32H2,1H3,(H2,33,38)(H,34,35,39)
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n/an/a 6n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26863
PNG
(2-aminobenzimidazole with trans-stilbene, 8g | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=Cc4ccccn4)s3)nc2c1 |w:28.28|
Show InChI InChI=1S/C30H26N6O3S/c1-35(29(39)20-7-3-2-4-8-20)22-11-14-25-24(19-22)33-30(36(25)18-16-27(31)37)34-28(38)26-15-13-23(40-26)12-10-21-9-5-6-17-32-21/h2-15,17,19H,16,18H2,1H3,(H2,31,37)(H,33,34,38)
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n/an/a 6n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26874
PNG
(2-aminobenzimidazole with trans-stilbene, 8q | 5-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(\C=C\c4ccc(N)cc4)s3)nc2c1
Show InChI InChI=1S/C31H28N6O3S/c1-36(30(40)21-5-3-2-4-6-21)23-12-15-26-25(19-23)34-31(37(26)18-17-28(33)38)35-29(39)27-16-14-24(41-27)13-9-20-7-10-22(32)11-8-20/h2-16,19H,17-18,32H2,1H3,(H2,33,38)(H,34,35,39)/b13-9+
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n/an/a 6n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50330100
PNG
(CHEMBL1271550 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C22H15F3N4O/c23-22(24,25)20-13-19(16-7-4-12-26-14-16)28-29(20)18-10-8-17(9-11-18)27-21(30)15-5-2-1-3-6-15/h1-14H,(H,27,30)
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n/an/a 6.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26859
PNG
(2-aminobenzimidazole with trans-stilbene, 8b | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=C)s3)nc2c1
Show InChI InChI=1S/C25H23N5O3S/c1-3-18-10-12-21(34-18)23(32)28-25-27-19-15-17(9-11-20(19)30(25)14-13-22(26)31)29(2)24(33)16-7-5-4-6-8-16/h3-12,15H,1,13-14H2,2H3,(H2,26,31)(H,27,28,32)
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n/an/a 7n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26880
PNG
(2-aminobenzimidazole with trans-stilbene, 8w | 5-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=Cc4cccc(N)n4)s3)nc2c1 |w:28.28|
Show InChI InChI=1S/C30H27N7O3S/c1-36(29(40)19-6-3-2-4-7-19)21-11-14-24-23(18-21)34-30(37(24)17-16-27(32)38)35-28(39)25-15-13-22(41-25)12-10-20-8-5-9-26(31)33-20/h2-15,18H,16-17H2,1H3,(H2,31,33)(H2,32,38)(H,34,35,39)
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n/an/a 7n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50330099
PNG
(CHEMBL1271498 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccncc2)cc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)19-12-18(15-2-1-9-26-13-15)28-29(19)17-5-3-16(4-6-17)27-20(30)14-7-10-25-11-8-14/h1-13H,(H,27,30)
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n/an/a 7.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26877
PNG
(2-aminobenzimidazole with trans-stilbene, 8t | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=Cc4cnccn4)s3)nc2c1 |w:28.28|
Show InChI InChI=1S/C29H25N7O3S/c1-35(28(39)19-5-3-2-4-6-19)21-8-11-24-23(17-21)33-29(36(24)16-13-26(30)37)34-27(38)25-12-10-22(40-25)9-7-20-18-31-14-15-32-20/h2-12,14-15,17-18H,13,16H2,1H3,(H2,30,37)(H,33,34,38)
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n/an/a 8n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50330105
PNG
(CHEMBL1271659 | N-(6-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nn1)-c1cccnc1
Show InChI InChI=1S/C20H13F3N6O/c21-20(22,23)16-11-15(14-7-4-10-24-12-14)28-29(16)18-9-8-17(26-27-18)25-19(30)13-5-2-1-3-6-13/h1-12H,(H,25,26,30)
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n/an/a 8.80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26873
PNG
(2-aminobenzimidazole with trans-stilbene, 8p | 5-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=Cc4cccc(N)c4)s3)nc2c1 |w:28.28|
Show InChI InChI=1S/C31H28N6O3S/c1-36(30(40)21-7-3-2-4-8-21)23-11-14-26-25(19-23)34-31(37(26)17-16-28(33)38)35-29(39)27-15-13-24(41-27)12-10-20-6-5-9-22(32)18-20/h2-15,18-19H,16-17,32H2,1H3,(H2,33,38)(H,34,35,39)
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n/an/a 9n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26879
PNG
(2-aminobenzimidazole with trans-stilbene, 8v | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=Cc4cn[nH]c4)s3)nc2c1 |w:28.28|
Show InChI InChI=1S/C28H25N7O3S/c1-34(27(38)19-5-3-2-4-6-19)20-8-11-23-22(15-20)32-28(35(23)14-13-25(29)36)33-26(37)24-12-10-21(39-24)9-7-18-16-30-31-17-18/h2-12,15-17H,13-14H2,1H3,(H2,29,36)(H,30,31)(H,32,33,37)
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n/an/a 9n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26876
PNG
(2-aminobenzimidazole with trans-stilbene, 8s | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(\C=C\c4ccc(O)cc4)s3)nc2c1
Show InChI InChI=1S/C31H27N5O4S/c1-35(30(40)21-5-3-2-4-6-21)22-10-15-26-25(19-22)33-31(36(26)18-17-28(32)38)34-29(39)27-16-14-24(41-27)13-9-20-7-11-23(37)12-8-20/h2-16,19,37H,17-18H2,1H3,(H2,32,38)(H,33,34,39)/b13-9+
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n/an/a 9n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50330104
PNG
(CHEMBL1271658 | N-(6-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cn1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)19-9-8-16(13-26-19)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,27,30)
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n/an/a 9.90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26861
PNG
(2-aminobenzimidazole with trans-stilbene, 8e | met...)
Show SMILES COC(=O)C=Cc1ccc(s1)C(=O)Nc1nc2cc(ccc2n1CCC(N)=O)N(C)C(=O)c1ccccc1 |w:5.5|
Show InChI InChI=1S/C27H25N5O5S/c1-31(26(36)17-6-4-3-5-7-17)18-8-11-21-20(16-18)29-27(32(21)15-14-23(28)33)30-25(35)22-12-9-19(38-22)10-13-24(34)37-2/h3-13,16H,14-15H2,1-2H3,(H2,28,33)(H,29,30,35)
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n/an/a 10n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26862
PNG
(2-aminobenzimidazole with trans-stilbene, 8f | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(\C=C\c4ccccc4)s3)nc2c1
Show InChI InChI=1S/C31H27N5O3S/c1-35(30(39)22-10-6-3-7-11-22)23-13-16-26-25(20-23)33-31(36(26)19-18-28(32)37)34-29(38)27-17-15-24(40-27)14-12-21-8-4-2-5-9-21/h2-17,20H,18-19H2,1H3,(H2,32,37)(H,33,34,38)/b14-12+
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n/an/a 11n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26878
PNG
(2-aminobenzimidazole with trans-stilbene, 8u | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(\C=C\n4ccnc4)s3)nc2c1
Show InChI InChI=1S/C28H25N7O3S/c1-33(27(38)19-5-3-2-4-6-19)20-7-9-23-22(17-20)31-28(35(23)15-12-25(29)36)32-26(37)24-10-8-21(39-24)11-14-34-16-13-30-18-34/h2-11,13-14,16-18H,12,15H2,1H3,(H2,29,36)(H,31,32,37)/b14-11+
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n/an/a 12n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26867
PNG
(2-aminobenzimidazole with trans-stilbene, 8i | N-[...)
Show SMILES COc1cccc(\C=C\c2ccc(s2)C(=O)Nc2nc3cc(ccc3n2CCC(N)=O)N(C)C(=O)c2ccccc2)c1
Show InChI InChI=1S/C32H29N5O4S/c1-36(31(40)22-8-4-3-5-9-22)23-12-15-27-26(20-23)34-32(37(27)18-17-29(33)38)35-30(39)28-16-14-25(42-28)13-11-21-7-6-10-24(19-21)41-2/h3-16,19-20H,17-18H2,1-2H3,(H2,33,38)(H,34,35,39)/b13-11+
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n/an/a 13n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50330107
PNG
(CHEMBL1271712 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1cnc(NC(=O)c2ccccc2)nc1)-c1cccnc1
Show InChI InChI=1S/C20H13F3N6O/c21-20(22,23)17-9-16(14-7-4-8-24-10-14)28-29(17)15-11-25-19(26-12-15)27-18(30)13-5-2-1-3-6-13/h1-12H,(H,25,26,27,30)
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n/an/a 21n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50330098
PNG
(CHEMBL1271497 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2cccnc2)cc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)19-11-18(14-3-1-9-25-12-14)28-29(19)17-7-5-16(6-8-17)27-20(30)15-4-2-10-26-13-15/h1-13H,(H,27,30)
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n/an/a 23n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26820
PNG
(BMCL186218 Compound 1 | CHEMBL457886 | N-[(2E)-5-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H21N5O3S/c1-27(22(31)15-6-3-2-4-7-15)16-9-10-18-17(14-16)25-23(28(18)12-11-20(24)29)26-21(30)19-8-5-13-32-19/h2-10,13-14H,11-12H2,1H3,(H2,24,29)(H,25,26,30)
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n/an/a 25n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50330106
PNG
(CHEMBL1271711 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1cnc(NC(=O)c2ccccc2)cn1)-c1cccnc1
Show InChI InChI=1S/C20H13F3N6O/c21-20(22,23)16-9-15(14-7-4-8-24-10-14)28-29(16)18-12-25-17(11-26-18)27-19(30)13-5-2-1-3-6-13/h1-12H,(H,25,27,30)
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n/an/a 28n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26870
PNG
(2-aminobenzimidazole with trans-stilbene, 8l | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(\C=C\c4cccc(c4)C(F)(F)F)s3)nc2c1
Show InChI InChI=1S/C32H26F3N5O3S/c1-39(30(43)21-7-3-2-4-8-21)23-11-14-26-25(19-23)37-31(40(26)17-16-28(36)41)38-29(42)27-15-13-24(44-27)12-10-20-6-5-9-22(18-20)32(33,34)35/h2-15,18-19H,16-17H2,1H3,(H2,36,41)(H,37,38,42)/b12-10+
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n/an/a 30n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50330103
PNG
(CHEMBL1271608 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)16-8-9-19(26-13-16)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,26,27,30)
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n/an/a>30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26882
PNG
(2-aminobenzimidazole with trans-stilbene, 9c | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(s3)C(C)=C)nc2c1
Show InChI InChI=1S/C26H25N5O3S/c1-16(2)21-11-12-22(35-21)24(33)29-26-28-19-15-18(9-10-20(19)31(26)14-13-23(27)32)30(3)25(34)17-7-5-4-6-8-17/h4-12,15H,1,13-14H2,2-3H3,(H2,27,32)(H,28,29,33)
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n/an/a 37n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26886
PNG
(2-aminobenzimidazole with trans-stilbene, 9b | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(s3)C(C)=Cc3cccnc3)nc2c1 |w:31.33|
Show InChI InChI=1S/C31H28N6O3S/c1-20(17-21-7-6-15-33-19-21)26-12-13-27(41-26)29(39)35-31-34-24-18-23(10-11-25(24)37(31)16-14-28(32)38)36(2)30(40)22-8-4-3-5-9-22/h3-13,15,17-19H,14,16H2,1-2H3,(H2,32,38)(H,34,35,39)
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n/an/a 39n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26884
PNG
(2-aminobenzimidazole with trans-stilbene, 9e | met...)
Show SMILES COC(=O)C=C(C)c1ccc(s1)C(=O)Nc1nc2cc(ccc2n1CCC(N)=O)N(C)C(=O)c1ccccc1 |w:4.3|
Show InChI InChI=1S/C28H27N5O5S/c1-17(15-25(35)38-3)22-11-12-23(39-22)26(36)31-28-30-20-16-19(9-10-21(20)33(28)14-13-24(29)34)32(2)27(37)18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3,(H2,29,34)(H,30,31,36)
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n/an/a 39n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50330097
PNG
(CHEMBL1234565 | N-(4-(5-ethyl-3-(pyridin-3-yl)-1H-...)
Show SMILES CCc1cc(nn1-c1ccc(NC(=O)c2cccnc2)cc1)-c1cccnc1
Show InChI InChI=1S/C22H19N5O/c1-2-19-13-21(16-5-3-11-23-14-16)26-27(19)20-9-7-18(8-10-20)25-22(28)17-6-4-12-24-15-17/h3-15H,2H2,1H3,(H,25,28)
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n/an/a 41n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50302163
PNG
(3-amino-6-(4-aminopiperidin-1-yl)-4-propylthieno[2...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(N)CC1
Show InChI InChI=1S/C16H23N5OS/c1-2-3-9-8-11(21-6-4-10(17)5-7-21)20-16-12(9)13(18)14(23-16)15(19)22/h8,10H,2-7,17-18H2,1H3,(H2,19,22)
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n/an/a 41n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay

Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50302174
PNG
(3-amino-6-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-4...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(O)C(C)(C)C1
Show InChI InChI=1S/C18H26N4O2S/c1-4-5-10-8-12(22-7-6-11(23)18(2,3)9-22)21-17-13(10)14(19)15(25-17)16(20)24/h8,11,23H,4-7,9,19H2,1-3H3,(H2,20,24)
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n/an/a 42n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay

Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26875
PNG
(2-aminobenzimidazole with trans-stilbene, 8r | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=Cc4cccc(c4)[N+]([O-])=O)s3)nc2c1 |w:28.28|
Show InChI InChI=1S/C31H26N6O5S/c1-35(30(40)21-7-3-2-4-8-21)22-11-14-26-25(19-22)33-31(36(26)17-16-28(32)38)34-29(39)27-15-13-24(43-27)12-10-20-6-5-9-23(18-20)37(41)42/h2-15,18-19H,16-17H2,1H3,(H2,32,38)(H,33,34,39)
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n/an/a 42n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26868
PNG
(2-aminobenzimidazole with trans-stilbene, 8j | N-[...)
Show SMILES COc1ccc(\C=C\c2ccc(s2)C(=O)Nc2nc3cc(ccc3n2CCC(N)=O)N(C)C(=O)c2ccccc2)cc1
Show InChI InChI=1S/C32H29N5O4S/c1-36(31(40)22-6-4-3-5-7-22)23-11-16-27-26(20-23)34-32(37(27)19-18-29(33)38)35-30(39)28-17-15-25(42-28)14-10-21-8-12-24(41-2)13-9-21/h3-17,20H,18-19H2,1-2H3,(H2,33,38)(H,34,35,39)/b14-10+
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n/an/a 58n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26887
PNG
(2-aminobenzimidazole with trans-stilbene, 9h | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(s3)C(C)=Cc3ccncc3)nc2c1 |w:31.33|
Show InChI InChI=1S/C31H28N6O3S/c1-20(18-21-12-15-33-16-13-21)26-10-11-27(41-26)29(39)35-31-34-24-19-23(8-9-25(24)37(31)17-14-28(32)38)36(2)30(40)22-6-4-3-5-7-22/h3-13,15-16,18-19H,14,17H2,1-2H3,(H2,32,38)(H,34,35,39)
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n/an/a 59n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26883
PNG
(2-aminobenzimidazole with trans-stilbene, 9d | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(s3)C(C)=CC#N)nc2c1 |w:31.33|
Show InChI InChI=1S/C27H24N6O3S/c1-17(12-14-28)22-10-11-23(37-22)25(35)31-27-30-20-16-19(8-9-21(20)33(27)15-13-24(29)34)32(2)26(36)18-6-4-3-5-7-18/h3-12,16H,13,15H2,1-2H3,(H2,29,34)(H,30,31,35)
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n/an/a 63n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26865
PNG
(2-aminobenzimidazole with trans-stilbene, 8d | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=Cc4ccncc4)s3)nc2c1 |w:28.28|
Show InChI InChI=1S/C30H26N6O3S/c1-35(29(39)21-5-3-2-4-6-21)22-8-11-25-24(19-22)33-30(36(25)18-15-27(31)37)34-28(38)26-12-10-23(40-26)9-7-20-13-16-32-17-14-20/h2-14,16-17,19H,15,18H2,1H3,(H2,31,37)(H,33,34,38)
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n/an/a 65n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26866
PNG
(2-aminobenzimidazole with trans-stilbene, 8h | N-[...)
Show SMILES COc1ccccc1\C=C\c1ccc(s1)C(=O)Nc1nc2cc(ccc2n1CCC(N)=O)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C32H29N5O4S/c1-36(31(40)22-9-4-3-5-10-22)23-13-16-26-25(20-23)34-32(37(26)19-18-29(33)38)35-30(39)28-17-15-24(42-28)14-12-21-8-6-7-11-27(21)41-2/h3-17,20H,18-19H2,1-2H3,(H2,33,38)(H,34,35,39)/b14-12+
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n/an/a 67n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50302169
PNG
(3-amino-6-(1,4-diazepan-1-yl)-4-propylthieno[2,3-b...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCCNCC1
Show InChI InChI=1S/C16H23N5OS/c1-2-4-10-9-11(21-7-3-5-19-6-8-21)20-16-12(10)13(17)14(23-16)15(18)22/h9,19H,2-8,17H2,1H3,(H2,18,22)
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n/an/a 72n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay

Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26885
PNG
(2-aminobenzimidazole with trans-stilbene, 9f | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(s3)C(\C)=C\c3ccccc3)nc2c1
Show InChI InChI=1S/C32H29N5O3S/c1-21(19-22-9-5-3-6-10-22)27-15-16-28(41-27)30(39)35-32-34-25-20-24(13-14-26(25)37(32)18-17-29(33)38)36(2)31(40)23-11-7-4-8-12-23/h3-16,19-20H,17-18H2,1-2H3,(H2,33,38)(H,34,35,39)/b21-19+
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n/an/a 75n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50330105
PNG
(CHEMBL1271659 | N-(6-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nn1)-c1cccnc1
Show InChI InChI=1S/C20H13F3N6O/c21-20(22,23)16-11-15(14-7-4-10-24-12-14)28-29(16)18-9-8-17(26-27-18)25-19(30)13-5-2-1-3-6-13/h1-12H,(H,25,26,30)
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n/an/a 83n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay

Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha


(Homo sapiens (Human))		BDBM50302163
PNG
(3-amino-6-(4-aminopiperidin-1-yl)-4-propylthieno[2...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(N)CC1
Show InChI InChI=1S/C16H23N5OS/c1-2-3-9-8-11(21-6-4-10(17)5-7-21)20-16-12(9)13(18)14(23-16)15(19)22/h8,10H,2-7,17-18H2,1H3,(H2,19,22)
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n/an/a 90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of IKKalpha

Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50302175
PNG
(3-amino-6-(4-(methylsulfonamido)piperidin-1-yl)-4-...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(CC1)NS(C)(=O)=O
Show InChI InChI=1S/C17H25N5O3S2/c1-3-4-10-9-12(20-17-13(10)14(18)15(26-17)16(19)23)22-7-5-11(6-8-22)21-27(2,24)25/h9,11,21H,3-8,18H2,1-2H3,(H2,19,23)
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n/an/a 98n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay

Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50302182
PNG
(3-amino-6-(4-(methylamino)piperidin-1-yl)-4-propyl...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(CC1)NC
Show InChI InChI=1S/C17H25N5OS/c1-3-4-10-9-12(22-7-5-11(20-2)6-8-22)21-17-13(10)14(18)15(24-17)16(19)23/h9,11,20H,3-8,18H2,1-2H3,(H2,19,23)
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n/an/a 120n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay

Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50302164
PNG
(3-amino-6-(piperazin-1-yl)-4-propylthieno[2,3-b]py...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCNCC1
Show InChI InChI=1S/C15H21N5OS/c1-2-3-9-8-10(20-6-4-18-5-7-20)19-15-11(9)12(16)13(22-15)14(17)21/h8,18H,2-7,16H2,1H3,(H2,17,21)
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n/an/a 120n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay

Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM26871
PNG
(2-aminobenzimidazole with trans-stilbene, 8m | N-[...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(\C=C\c4ccc(cc4)C(F)(F)F)s3)nc2c1
Show InChI InChI=1S/C32H26F3N5O3S/c1-39(30(43)21-5-3-2-4-6-21)23-12-15-26-25(19-23)37-31(40(26)18-17-28(36)41)38-29(42)27-16-14-24(44-27)13-9-20-7-10-22(11-8-20)32(33,34)35/h2-16,19H,17-18H2,1H3,(H2,36,41)(H,37,38,42)/b13-9+
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n/an/a 130n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...

Bioorg Med Chem Lett 18: 6218-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.098
BindingDB Entry DOI: 10.7270/Q23B5XFW
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50302167
PNG
(3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCCNC(=O)C1
Show InChI InChI=1S/C16H21N5O2S/c1-2-4-9-7-10(21-6-3-5-19-11(22)8-21)20-16-12(9)13(17)14(24-16)15(18)23/h7H,2-6,8,17H2,1H3,(H2,18,23)(H,19,22)
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n/an/a 140n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay

Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
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