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PubMed code 17499505

Compile data set for download or QSAR
Found 78 hits of Enzyme Inhibition Constant Data   
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)
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a 25n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212789
PNG
(1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(t...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCCCC(N)=O)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C25H31N5O3S/c1-29(18-8-3-2-4-9-18)24(33)17-12-13-20-19(16-17)27-25(28-23(32)21-10-7-15-34-21)30(20)14-6-5-11-22(26)31/h7,10,12-13,15-16,18H,2-6,8-9,11,14H2,1H3,(H2,26,31)(H,27,28,32)
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n/an/a 60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212761
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(o...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3cnco3)nc2c1
Show InChI InChI=1S/C22H26N6O4/c1-27(15-5-3-2-4-6-15)21(31)14-7-8-17-16(11-14)25-22(28(17)10-9-19(23)29)26-20(30)18-12-24-13-32-18/h7-8,11-13,15H,2-6,9-10H2,1H3,(H2,23,29)(H,25,26,30)
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n/an/a 62n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212770
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(n...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3cccnc3)nc2c1
Show InChI InChI=1S/C24H28N6O3/c1-29(18-7-3-2-4-8-18)23(33)16-9-10-20-19(14-16)27-24(30(20)13-11-21(25)31)28-22(32)17-6-5-12-26-15-17/h5-6,9-10,12,14-15,18H,2-4,7-8,11,13H2,1H3,(H2,25,31)(H,27,28,32)
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n/an/a 69n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212760
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(4...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)[N+]([O-])=O)nc2c1
Show InChI InChI=1S/C25H28N6O5/c1-29(18-5-3-2-4-6-18)24(34)17-9-12-21-20(15-17)27-25(30(21)14-13-22(26)32)28-23(33)16-7-10-19(11-8-16)31(35)36/h7-12,15,18H,2-6,13-14H2,1H3,(H2,26,32)(H,27,28,33)
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n/an/a 76n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212788
PNG
(1-(3-amino-3-oxopropyl)-2-(4-bromobenzamido)-N-cyc...)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(Br)cc3)nc2c1
Show InChI InChI=1S/C26H30BrN5O3/c1-2-31(20-6-4-3-5-7-20)25(35)18-10-13-22-21(16-18)29-26(32(22)15-14-23(28)33)30-24(34)17-8-11-19(27)12-9-17/h8-13,16,20H,2-7,14-15H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 81n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212776
PNG
(CHEMBL233365 | N-cyclohexyl-1-(3-hydroxypropyl)-N-...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCCO)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H28N4O3S/c1-26(17-7-3-2-4-8-17)22(30)16-10-11-19-18(15-16)24-23(27(19)12-6-13-28)25-21(29)20-9-5-14-31-20/h5,9-11,14-15,17,28H,2-4,6-8,12-13H2,1H3,(H,24,25,29)
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n/an/a 92n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212795
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-2-(3-fluorobe...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3cccc(F)c3)nc2c1
Show InChI InChI=1S/C25H28FN5O3/c1-30(19-8-3-2-4-9-19)24(34)17-10-11-21-20(15-17)28-25(31(21)13-12-22(27)32)29-23(33)16-6-5-7-18(26)14-16/h5-7,10-11,14-15,19H,2-4,8-9,12-13H2,1H3,(H2,27,32)(H,28,29,33)
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n/an/a 110n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212778
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(t...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H27N5O3S/c1-27(16-6-3-2-4-7-16)22(31)15-9-10-18-17(14-15)25-23(28(18)12-11-20(24)29)26-21(30)19-8-5-13-32-19/h5,8-10,13-14,16H,2-4,6-7,11-12H2,1H3,(H2,24,29)(H,25,26,30)
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n/an/a 110n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a 110n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK in presence of 3 uM ATP


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212783
PNG
(1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(th...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCCC(N)=O)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C24H29N5O3S/c1-28(17-7-3-2-4-8-17)23(32)16-11-12-19-18(15-16)26-24(29(19)13-5-10-21(25)30)27-22(31)20-9-6-14-33-20/h6,9,11-12,14-15,17H,2-5,7-8,10,13H2,1H3,(H2,25,30)(H,26,27,31)
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n/an/a 140n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212773
PNG
(CHEMBL391934 | N-cyclohexyl-N-methyl-1-(3-(methyla...)
Show SMILES CNC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(ccc12)C(=O)N(C)C1CCCCC1
Show InChI InChI=1S/C24H29N5O3S/c1-25-21(30)12-13-29-19-11-10-16(23(32)28(2)17-7-4-3-5-8-17)15-18(19)26-24(29)27-22(31)20-9-6-14-33-20/h6,9-11,14-15,17H,3-5,7-8,12-13H2,1-2H3,(H,25,30)(H,26,27,31)
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n/an/a 160n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212785
PNG
(CHEMBL233169 | N-cyclohexyl-1-(2-hydroxyethyl)-N-m...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCO)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C22H26N4O3S/c1-25(16-6-3-2-4-7-16)21(29)15-9-10-18-17(14-15)23-22(26(18)11-12-27)24-20(28)19-8-5-13-30-19/h5,8-10,13-14,16,27H,2-4,6-7,11-12H2,1H3,(H,23,24,28)
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n/an/a 190n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212771
PNG
(1-(3-amino-3-oxopropyl)-2-(4-cyanobenzamido)-N-cyc...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H28N6O3/c1-31(20-5-3-2-4-6-20)25(35)19-11-12-22-21(15-19)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h7-12,15,20H,2-6,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212779
PNG
(CHEMBL232579 | ethyl 3-(5-(cyclohexyl(methyl)carba...)
Show SMILES CCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(ccc12)C(=O)N(C)C1CCCCC1
Show InChI InChI=1S/C25H30N4O4S/c1-3-33-22(30)13-14-29-20-12-11-17(24(32)28(2)18-8-5-4-6-9-18)16-19(20)26-25(29)27-23(31)21-10-7-15-34-21/h7,10-12,15-16,18H,3-6,8-9,13-14H2,1-2H3,(H,26,27,31)
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n/an/a 230n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212772
PNG
(CHEMBL232381 | N-allyl-1-(3-amino-3-oxopropyl)-2-(...)
Show SMILES NC(=O)CCn1c(NC(=O)c2ccc(Br)cc2)nc2cc(ccc12)C(=O)N(CC=C)C1CCCCC1
Show InChI InChI=1S/C27H30BrN5O3/c1-2-15-32(21-6-4-3-5-7-21)26(36)19-10-13-23-22(17-19)30-27(33(23)16-14-24(29)34)31-25(35)18-8-11-20(28)12-9-18/h2,8-13,17,21H,1,3-7,14-16H2,(H2,29,34)(H,30,31,35)
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n/an/a 230n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212794
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-2-(4-fluorobe...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(F)cc3)nc2c1
Show InChI InChI=1S/C25H28FN5O3/c1-30(19-5-3-2-4-6-19)24(34)17-9-12-21-20(15-17)28-25(31(21)14-13-22(27)32)29-23(33)16-7-10-18(26)11-8-16/h7-12,15,19H,2-6,13-14H2,1H3,(H2,27,32)(H,28,29,33)
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n/an/a 250n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212781
PNG
(1-(3-amino-3-oxopropyl)-2-(4-bromobenzamido)-N-cyc...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(Br)cc3)nc2c1
Show InChI InChI=1S/C25H28BrN5O3/c1-30(19-5-3-2-4-6-19)24(34)17-9-12-21-20(15-17)28-25(31(21)14-13-22(27)32)29-23(33)16-7-10-18(26)11-8-16/h7-12,15,19H,2-6,13-14H2,1H3,(H2,27,32)(H,28,29,33)
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n/an/a 260n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a 320n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK in presence of 20 uM ATP


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212767
PNG
(1-(3-amino-3-oxopropyl)-2-benzamido-N-methyl-N-phe...)
Show SMILES CN(C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccccc3)nc2c1)c1ccccc1
Show InChI InChI=1S/C25H23N5O3/c1-29(19-10-6-3-7-11-19)24(33)18-12-13-21-20(16-18)27-25(30(21)15-14-22(26)31)28-23(32)17-8-4-2-5-9-17/h2-13,16H,14-15H2,1H3,(H2,26,31)(H,27,28,32)
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n/an/a 330n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212777
PNG
(1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccccc3)nc2c1
Show InChI InChI=1S/C25H29N5O3/c1-29(19-10-6-3-7-11-19)24(33)18-12-13-21-20(16-18)27-25(30(21)15-14-22(26)31)28-23(32)17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,19H,3,6-7,10-11,14-15H2,1H3,(H2,26,31)(H,27,28,32)
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n/an/a 370n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212774
PNG
(1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N...)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccccc3)nc2c1
Show InChI InChI=1S/C26H31N5O3/c1-2-30(20-11-7-4-8-12-20)25(34)19-13-14-22-21(17-19)28-26(31(22)16-15-23(27)32)29-24(33)18-9-5-3-6-10-18/h3,5-6,9-10,13-14,17,20H,2,4,7-8,11-12,15-16H2,1H3,(H2,27,32)(H,28,29,33)
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n/an/a 390n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212763
PNG
(3-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophe...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2nc(NC(=O)c3cccs3)n(CCCN)c2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(17-7-3-2-4-8-17)22(30)16-10-11-18-19(15-16)28(13-6-12-24)23(25-18)26-21(29)20-9-5-14-31-20/h5,9-11,14-15,17H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a 710n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212790
PNG
(CHEMBL232157 | N-allyl-1-(3-amino-3-oxopropyl)-2-b...)
Show SMILES NC(=O)CCn1c(NC(=O)c2ccccc2)nc2cc(ccc12)C(=O)N(CC=C)C1CCCCC1
Show InChI InChI=1S/C27H31N5O3/c1-2-16-31(21-11-7-4-8-12-21)26(35)20-13-14-23-22(18-20)29-27(32(23)17-15-24(28)33)30-25(34)19-9-5-3-6-10-19/h2-3,5-6,9-10,13-14,18,21H,1,4,7-8,11-12,15-17H2,(H2,28,33)(H,29,30,34)
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n/an/a 730n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212766
PNG
(CHEMBL232966 | N-cyclohexyl-N-methyl-1-propyl-2-(t...)
Show SMILES CCCn1c(NC(=O)c2cccs2)nc2cc(ccc12)C(=O)N(C)C1CCCCC1
Show InChI InChI=1S/C23H28N4O2S/c1-3-13-27-19-12-11-16(22(29)26(2)17-8-5-4-6-9-17)15-18(19)24-23(27)25-21(28)20-10-7-14-30-20/h7,10-12,14-15,17H,3-6,8-9,13H2,1-2H3,(H,24,25,28)
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n/an/a 760n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212787
PNG
(1-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophe...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(17-7-3-2-4-8-17)22(30)16-10-11-19-18(15-16)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-15,17H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a 950n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212775
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-2-(4-methoxyb...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc2cc(ccc2n1CCC(N)=O)C(=O)N(C)C1CCCCC1
Show InChI InChI=1S/C26H31N5O4/c1-30(19-6-4-3-5-7-19)25(34)18-10-13-22-21(16-18)28-26(31(22)15-14-23(27)32)29-24(33)17-8-11-20(35-2)12-9-17/h8-13,16,19H,3-7,14-15H2,1-2H3,(H2,27,32)(H,28,29,33)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212772
PNG
(CHEMBL232381 | N-allyl-1-(3-amino-3-oxopropyl)-2-(...)
Show SMILES NC(=O)CCn1c(NC(=O)c2ccc(Br)cc2)nc2cc(ccc12)C(=O)N(CC=C)C1CCCCC1
Show InChI InChI=1S/C27H30BrN5O3/c1-2-15-32(21-6-4-3-5-7-21)26(36)19-10-13-23-22(17-19)30-27(33(23)16-14-24(29)34)31-25(35)18-8-11-20(28)12-9-18/h2,8-13,17,21H,1,3-7,14-16H2,(H2,29,34)(H,30,31,35)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212788
PNG
(1-(3-amino-3-oxopropyl)-2-(4-bromobenzamido)-N-cyc...)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(Br)cc3)nc2c1
Show InChI InChI=1S/C26H30BrN5O3/c1-2-31(20-6-4-3-5-7-20)25(35)18-10-13-22-21(16-18)29-26(32(22)15-14-23(28)33)30-24(34)17-8-11-19(27)12-9-17/h8-13,16,20H,2-7,14-15H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212781
PNG
(1-(3-amino-3-oxopropyl)-2-(4-bromobenzamido)-N-cyc...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(Br)cc3)nc2c1
Show InChI InChI=1S/C25H28BrN5O3/c1-30(19-5-3-2-4-6-19)24(34)17-9-12-21-20(15-17)28-25(31(21)14-13-22(27)32)29-23(33)16-7-10-18(26)11-8-16/h7-12,15,19H,2-6,13-14H2,1H3,(H2,27,32)(H,28,29,33)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212769
PNG
(CHEMBL233168 | N-cyclohexyl-N-methyl-1-phenethyl-2...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCc3ccccc3)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C28H30N4O2S/c1-31(22-11-6-3-7-12-22)27(34)21-14-15-24-23(19-21)29-28(30-26(33)25-13-8-18-35-25)32(24)17-16-20-9-4-2-5-10-20/h2,4-5,8-10,13-15,18-19,22H,3,6-7,11-12,16-17H2,1H3,(H,29,30,33)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK (TXK)


(Homo sapiens (Human))
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of TXK


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212780
PNG
(CHEMBL231708 | N-(1-(3-aminopropyl)-1H-benzo[d]imi...)
Show SMILES NCCCn1c(NC(=O)c2cccs2)nc2ccccc12
Show InChI InChI=1S/C15H16N4OS/c16-8-4-9-19-12-6-2-1-5-11(12)17-15(19)18-14(20)13-7-3-10-21-13/h1-3,5-7,10H,4,8-9,16H2,(H,17,18,20)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK in presence of 100 uM ATP


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212766
PNG
(CHEMBL232966 | N-cyclohexyl-N-methyl-1-propyl-2-(t...)
Show SMILES CCCn1c(NC(=O)c2cccs2)nc2cc(ccc12)C(=O)N(C)C1CCCCC1
Show InChI InChI=1S/C23H28N4O2S/c1-3-13-27-19-12-11-16(22(29)26(2)17-8-5-4-6-9-17)15-18(19)24-23(27)25-21(28)20-10-7-14-30-20/h7,10-12,14-15,17H,3-6,8-9,13H2,1-2H3,(H,24,25,28)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212765
PNG
(CHEMBL400228 | N-(1-(3-aminopropyl)-5-(cyclohexane...)
Show SMILES NCCCn1c(NC(=O)c2cccs2)nc2cc(NC(=O)C3CCCCC3)ccc12
Show InChI InChI=1S/C22H27N5O2S/c23-11-5-12-27-18-10-9-16(24-20(28)15-6-2-1-3-7-15)14-17(18)25-22(27)26-21(29)19-8-4-13-30-19/h4,8-10,13-15H,1-3,5-7,11-12,23H2,(H,24,28)(H,25,26,29)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212769
PNG
(CHEMBL233168 | N-cyclohexyl-N-methyl-1-phenethyl-2...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCc3ccccc3)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C28H30N4O2S/c1-31(22-11-6-3-7-12-22)27(34)21-14-15-24-23(19-21)29-28(30-26(33)25-13-8-18-35-25)32(24)17-16-20-9-4-2-5-10-20/h2,4-5,8-10,13-15,18-19,22H,3,6-7,11-12,16-17H2,1H3,(H,29,30,33)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212776
PNG
(CHEMBL233365 | N-cyclohexyl-1-(3-hydroxypropyl)-N-...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCCO)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H28N4O3S/c1-26(17-7-3-2-4-8-17)22(30)16-10-11-19-18(15-16)24-23(27(19)12-6-13-28)25-21(29)20-9-5-14-31-20/h5,9-11,14-15,17,28H,2-4,6-8,12-13H2,1H3,(H,24,25,29)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212765
PNG
(CHEMBL400228 | N-(1-(3-aminopropyl)-5-(cyclohexane...)
Show SMILES NCCCn1c(NC(=O)c2cccs2)nc2cc(NC(=O)C3CCCCC3)ccc12
Show InChI InChI=1S/C22H27N5O2S/c23-11-5-12-27-18-10-9-16(24-20(28)15-6-2-1-3-7-15)14-17(18)25-22(27)26-21(29)19-8-4-13-30-19/h4,8-10,13-15H,1-3,5-7,11-12,23H2,(H,24,28)(H,25,26,29)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212767
PNG
(1-(3-amino-3-oxopropyl)-2-benzamido-N-methyl-N-phe...)
Show SMILES CN(C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccccc3)nc2c1)c1ccccc1
Show InChI InChI=1S/C25H23N5O3/c1-29(19-10-6-3-7-11-19)24(33)18-12-13-21-20(16-18)27-25(30(21)15-14-22(26)31)28-23(32)17-8-4-2-5-9-17/h2-13,16H,14-15H2,1H3,(H2,26,31)(H,27,28,32)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212792
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(2...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccccc3C)nc2c1
Show InChI InChI=1S/C26H31N5O3/c1-17-8-6-7-11-20(17)24(33)29-26-28-21-16-18(12-13-22(21)31(26)15-14-23(27)32)25(34)30(2)19-9-4-3-5-10-19/h6-8,11-13,16,19H,3-5,9-10,14-15H2,1-2H3,(H2,27,32)(H,28,29,33)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212770
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(n...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3cccnc3)nc2c1
Show InChI InChI=1S/C24H28N6O3/c1-29(18-7-3-2-4-8-18)23(33)16-9-10-20-19(14-16)27-24(30(20)13-11-21(25)31)28-22(32)17-6-5-12-26-15-17/h5-6,9-10,12,14-15,18H,2-4,7-8,11,13H2,1H3,(H2,25,31)(H,27,28,32)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212778
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(t...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H27N5O3S/c1-27(16-6-3-2-4-7-16)22(31)15-9-10-18-17(14-15)25-23(28(18)12-11-20(24)29)26-21(30)19-8-5-13-32-19/h5,8-10,13-14,16H,2-4,6-7,11-12H2,1H3,(H2,24,29)(H,25,26,30)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212789
PNG
(1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(t...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCCCC(N)=O)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C25H31N5O3S/c1-29(18-8-3-2-4-9-18)24(33)17-12-13-20-19(16-17)27-25(28-23(32)21-10-7-15-34-21)30(20)14-6-5-11-22(26)31/h7,10,12-13,15-16,18H,2-6,8-9,11,14H2,1H3,(H2,26,31)(H,27,28,32)
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n/an/a 3.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212794
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-2-(4-fluorobe...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(F)cc3)nc2c1
Show InChI InChI=1S/C25H28FN5O3/c1-30(19-5-3-2-4-6-19)24(34)17-9-12-21-20(15-17)28-25(31(21)14-13-22(27)32)29-23(33)16-7-10-18(26)11-8-16/h7-12,15,19H,2-6,13-14H2,1H3,(H2,27,32)(H,28,29,33)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212761
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(o...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3cnco3)nc2c1
Show InChI InChI=1S/C22H26N6O4/c1-27(15-5-3-2-4-6-15)21(31)14-7-8-17-16(11-14)25-22(28(17)10-9-19(23)29)26-20(30)18-12-24-13-32-18/h7-8,11-13,15H,2-6,9-10H2,1H3,(H2,23,29)(H,25,26,30)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212785
PNG
(CHEMBL233169 | N-cyclohexyl-1-(2-hydroxyethyl)-N-m...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCO)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C22H26N4O3S/c1-25(16-6-3-2-4-7-16)21(29)15-9-10-18-17(14-15)23-22(26(18)11-12-27)24-20(28)19-8-5-13-30-19/h5,8-10,13-14,16,27H,2-4,6-7,11-12H2,1H3,(H,23,24,28)
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n/an/a 4.60E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212783
PNG
(1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(th...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCCC(N)=O)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C24H29N5O3S/c1-28(17-7-3-2-4-8-17)23(32)16-11-12-19-18(15-16)26-24(29(19)13-5-10-21(25)30)27-22(31)20-9-6-14-33-20/h6,9,11-12,14-15,17H,2-5,7-8,10,13H2,1H3,(H2,25,30)(H,26,27,31)
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n/an/a 4.60E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212782
PNG
(CHEMBL232965 | N-cyclohexyl-N-methyl-2-(thiophene-...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2nc(NC(=O)c3cccs3)[nH]c2c1
Show InChI InChI=1S/C20H22N4O2S/c1-24(14-6-3-2-4-7-14)19(26)13-9-10-15-16(12-13)22-20(21-15)23-18(25)17-8-5-11-27-17/h5,8-12,14H,2-4,6-7H2,1H3,(H2,21,22,23,25)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK in presence of 500 uM ATP


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212779
PNG
(CHEMBL232579 | ethyl 3-(5-(cyclohexyl(methyl)carba...)
Show SMILES CCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(ccc12)C(=O)N(C)C1CCCCC1
Show InChI InChI=1S/C25H30N4O4S/c1-3-33-22(30)13-14-29-20-12-11-17(24(32)28(2)18-8-5-4-6-9-18)16-19(20)26-25(29)27-23(31)21-10-7-15-34-21/h7,10-12,15-16,18H,3-6,8-9,13-14H2,1-2H3,(H,26,27,31)
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n/an/a 5.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 3


(Homo sapiens (Human))
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a>6.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of FGFR3


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a>6.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212760
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(4...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)[N+]([O-])=O)nc2c1
Show InChI InChI=1S/C25H28N6O5/c1-29(18-5-3-2-4-6-18)24(34)17-9-12-21-20(15-17)27-25(30(21)14-13-22(26)32)28-23(33)16-7-10-19(11-8-16)31(35)36/h7-12,15,18H,2-6,13-14H2,1H3,(H2,26,32)(H,27,28,33)
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n/an/a 6.90E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212771
PNG
(1-(3-amino-3-oxopropyl)-2-(4-cyanobenzamido)-N-cyc...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H28N6O3/c1-31(20-5-3-2-4-6-20)25(35)19-11-12-22-21(15-19)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h7-12,15,20H,2-6,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212790
PNG
(CHEMBL232157 | N-allyl-1-(3-amino-3-oxopropyl)-2-b...)
Show SMILES NC(=O)CCn1c(NC(=O)c2ccccc2)nc2cc(ccc12)C(=O)N(CC=C)C1CCCCC1
Show InChI InChI=1S/C27H31N5O3/c1-2-16-31(21-11-7-4-8-12-21)26(35)20-13-14-23-22(18-20)29-27(32(23)17-15-24(28)33)30-25(34)19-9-5-3-6-10-19/h2-3,5-6,9-10,13-14,18,21H,1,4,7-8,11-12,15-17H2,(H2,28,33)(H,29,30,34)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212795
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-2-(3-fluorobe...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3cccc(F)c3)nc2c1
Show InChI InChI=1S/C25H28FN5O3/c1-30(19-8-3-2-4-9-19)24(34)17-10-11-21-20(15-17)28-25(31(21)13-12-22(27)32)29-23(33)16-6-5-7-18(26)14-16/h5-7,10-11,14-15,19H,2-4,8-9,12-13H2,1H3,(H2,27,32)(H,28,29,33)
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n/an/a 7.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212774
PNG
(1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N...)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccccc3)nc2c1
Show InChI InChI=1S/C26H31N5O3/c1-2-30(20-11-7-4-8-12-20)25(34)19-13-14-22-21(17-19)28-26(31(22)16-15-23(27)32)29-24(33)18-9-5-3-6-10-18/h3,5-6,9-10,13-14,17,20H,2,4,7-8,11-12,15-16H2,1H3,(H2,27,32)(H,28,29,33)
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n/an/a 8.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LYN


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR1


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Ephrin receptor


(Homo sapiens)
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of ECK


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HGFR


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212786
PNG
(1-(3-amino-3-oxopropyl)-2-benzamido-N-isopropyl-N-...)
Show SMILES CC(C)N(C)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccccc3)nc2c1
Show InChI InChI=1S/C22H25N5O3/c1-14(2)26(3)21(30)16-9-10-18-17(13-16)24-22(27(18)12-11-19(23)28)25-20(29)15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3,(H2,23,28)(H,24,25,29)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212777
PNG
(1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccccc3)nc2c1
Show InChI InChI=1S/C25H29N5O3/c1-29(19-10-6-3-7-11-19)24(33)18-12-13-21-20(16-18)27-25(30(21)15-14-22(26)31)28-23(32)17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,19H,3,6-7,10-11,14-15H2,1H3,(H2,26,31)(H,27,28,32)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212768
PNG
(CHEMBL231923 | methyl 1-(3-aminopropyl)-2-(thiophe...)
Show SMILES COC(=O)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C17H18N4O3S/c1-24-16(23)11-5-6-13-12(10-11)19-17(21(13)8-3-7-18)20-15(22)14-4-2-9-25-14/h2,4-6,9-10H,3,7-8,18H2,1H3,(H,19,20,22)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212780
PNG
(CHEMBL231708 | N-(1-(3-aminopropyl)-1H-benzo[d]imi...)
Show SMILES NCCCn1c(NC(=O)c2cccs2)nc2ccccc12
Show InChI InChI=1S/C15H16N4OS/c16-8-4-9-19-12-6-2-1-5-11(12)17-15(19)18-14(20)13-7-3-10-21-13/h1-3,5-7,10H,4,8-9,16H2,(H,17,18,20)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212775
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-2-(4-methoxyb...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc2cc(ccc2n1CCC(N)=O)C(=O)N(C)C1CCCCC1
Show InChI InChI=1S/C26H31N5O4/c1-30(19-6-4-3-5-7-19)25(34)18-10-13-22-21(16-18)28-26(31(22)15-14-23(27)32)29-24(33)17-8-11-20(35-2)12-9-17/h8-13,16,19H,3-7,14-15H2,1-2H3,(H2,27,32)(H,28,29,33)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212784
PNG
(1-(3-amino-3-oxopropyl)-N-cyclohexyl-2-(thiophene-...)
Show SMILES NC(=O)CCn1c(NC(=O)c2ccsc2)nc2cc(ccc12)C(=O)NC1CCCCC1
Show InChI InChI=1S/C22H25N5O3S/c23-19(28)8-10-27-18-7-6-14(20(29)24-16-4-2-1-3-5-16)12-17(18)25-22(27)26-21(30)15-9-11-31-13-15/h6-7,9,11-13,16H,1-5,8,10H2,(H2,23,28)(H,24,29)(H,25,26,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212763
PNG
(3-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophe...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2nc(NC(=O)c3cccs3)n(CCCN)c2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(17-7-3-2-4-8-17)22(30)16-10-11-18-19(15-16)28(13-6-12-24)23(25-18)26-21(29)20-9-5-14-31-20/h5,9-11,14-15,17H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212791
PNG
(CHEMBL429256 | cyclohexyl 1-(3-aminopropyl)-2-(thi...)
Show SMILES NCCCn1c(NC(=O)c2cccs2)nc2cc(ccc12)C(=O)OC1CCCCC1
Show InChI InChI=1S/C22H26N4O3S/c23-11-5-12-26-18-10-9-15(21(28)29-16-6-2-1-3-7-16)14-17(18)24-22(26)25-20(27)19-8-4-13-30-19/h4,8-10,13-14,16H,1-3,5-7,11-12,23H2,(H,24,25,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212793
PNG
(1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-1...)
Show SMILES NC(=O)CCn1c(NC(=O)c2ccccc2)nc2cc(ccc12)C(=O)NC1CCCCC1
Show InChI InChI=1S/C24H27N5O3/c25-21(30)13-14-29-20-12-11-17(23(32)26-18-9-5-2-6-10-18)15-19(20)27-24(29)28-22(31)16-7-3-1-4-8-16/h1,3-4,7-8,11-12,15,18H,2,5-6,9-10,13-14H2,(H2,25,30)(H,26,32)(H,27,28,31)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212762
PNG
(1-(3-amino-3-oxopropyl)-2-benzamido-N,N-dicyclohex...)
Show SMILES NC(=O)CCn1c(NC(=O)c2ccccc2)nc2cc(ccc12)C(=O)N(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C30H37N5O3/c31-27(36)18-19-34-26-17-16-22(20-25(26)32-30(34)33-28(37)21-10-4-1-5-11-21)29(38)35(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1,4-5,10-11,16-17,20,23-24H,2-3,6-9,12-15,18-19H2,(H2,31,36)(H,32,33,37)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ITK by DELFIA assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212787
PNG
(1-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophe...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(17-7-3-2-4-8-17)22(30)16-10-11-19-18(15-16)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-15,17H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a>2.20E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (human))
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a>2.20E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of BMX


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TEC


(Homo sapiens)
BDBM50212764
PNG
(CHEMBL233338 | N-(1-(3-aminopropyl)-5-(N-methylcyc...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H29N5O2S/c1-27(22(30)16-7-3-2-4-8-16)17-10-11-19-18(15-17)25-23(28(19)13-6-12-24)26-21(29)20-9-5-14-31-20/h5,9-11,14-16H,2-4,6-8,12-13,24H2,1H3,(H,25,26,29)
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n/an/a 2.20E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of TEC


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50212773
PNG
(CHEMBL391934 | N-cyclohexyl-N-methyl-1-(3-(methyla...)
Show SMILES CNC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(ccc12)C(=O)N(C)C1CCCCC1
Show InChI InChI=1S/C24H29N5O3S/c1-25-21(30)12-13-29-19-11-10-16(23(32)28(2)17-7-4-3-5-8-17)15-18(19)26-24(29)27-22(31)20-9-6-14-33-20/h6,9-11,14-15,17H,3-5,7-8,12-13H2,1-2H3,(H,25,30)(H,26,27,31)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay


Bioorg Med Chem Lett 17: 3660-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.045
BindingDB Entry DOI: 10.7270/Q2CV4HF6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%