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Compile Data Set for Download or QSAR

Found 52 hits Enz. Inhib. hit(s) with all data for entry = 50045863   
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 (Human))
BDBM50086681
PNG
(CHEMBL3426309)
Show SMILES C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[C@@H]([C@H]4CCCCS4(=O)=O)c4ccccc4)c3C[C@@H]1C2(F)F
Show InChI InChI=1/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20+,22-,24-/s2
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0.0900n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086604
PNG
(CHEMBL3426308)
Show SMILES C[C@]12C[C@H]1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)CC1)c1ccccc1
Show InChI InChI=1/C25H29N5O3S/c1-25-12-18(25)11-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(16-5-3-2-4-6-16)17-7-9-34(32,33)10-8-17/h2-6,14-15,17-18,23H,7-13H2,1H3,(H,27,31)(H,28,29)/t18-,23-,25-/s2
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0.200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/s2
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0.200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086671
PNG
(CHEMBL3426305)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CC[S+]([O-])CC1)c1ccccc1
Show InChI InChI=1/C25H31N5O2S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-33(32)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-,33?/s2
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0.200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086671
PNG
(CHEMBL3426305)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CC[S+]([O-])CC1)c1ccccc1
Show InChI InChI=1/C25H31N5O2S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-33(32)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-,33?/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086605
PNG
(CHEMBL3426307)
Show SMILES CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2(F)F
Show InChI InChI=1/C20H19F2N5O/c1-19-8-15-14(7-16(19)20(19,21)22)17(26-25-15)18(28)24-13-9-23-27(11-13)10-12-5-3-2-4-6-12/h2-6,9,11,16H,7-8,10H2,1H3,(H,24,28)(H,25,26)
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086659
PNG
(CHEMBL3426303)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCCS1(=O)=O)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)12-11-19-20(14-25)28-29-22(19)24(31)27-18-15-26-30(16-18)23(17-8-4-3-5-9-17)21-10-6-7-13-34(21,32)33/h3-5,8-9,15-16,21,23H,6-7,10-14H2,1-2H3,(H,27,31)(H,28,29)/t21?,23-/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086659
PNG
(CHEMBL3426303)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCCS1(=O)=O)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)12-11-19-20(14-25)28-29-22(19)24(31)27-18-15-26-30(16-18)23(17-8-4-3-5-9-17)21-10-6-7-13-34(21,32)33/h3-5,8-9,15-16,21,23H,6-7,10-14H2,1-2H3,(H,27,31)(H,28,29)/t21?,23-/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086676
PNG
(CHEMBL3426304)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)CC1)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-34(32,33)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t23-/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086680
PNG
(CHEMBL3426306)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CS(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C22H27N5O3S/c1-22(2)10-9-17-18(11-22)25-26-20(17)21(28)24-16-12-23-27(13-16)19(14-31(3,29)30)15-7-5-4-6-8-15/h4-8,12-13,19H,9-11,14H2,1-3H3,(H,24,28)(H,25,26)/t19-/s2
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0.5n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086669
PNG
(CHEMBL3426301)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1/C24H29N5O3S/c1-24(2)10-8-19-20(12-24)27-28-21(19)23(30)26-18-13-25-29(14-18)22(16-6-4-3-5-7-16)17-9-11-33(31,32)15-17/h3-7,13-14,17,22H,8-12,15H2,1-2H3,(H,26,30)(H,27,28)/t17?,22-/s2
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0.5n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086669
PNG
(CHEMBL3426301)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1/C24H29N5O3S/c1-24(2)10-8-19-20(12-24)27-28-21(19)23(30)26-18-13-25-29(14-18)22(16-6-4-3-5-7-16)17-9-11-33(31,32)15-17/h3-7,13-14,17,22H,8-12,15H2,1-2H3,(H,26,30)(H,27,28)/t17?,22-/s2
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0.900n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/s2
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2.60n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
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3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022933
PNG
(CHEMBL3298288)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H23N5O/c1-20(2)9-8-16-17(10-20)23-24-18(16)19(26)22-15-11-21-25(13-15)12-14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,22,26)(H,23,24)
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5.30n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022930
PNG
(CHEMBL3298374)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CCS(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C23H29N5O3S/c1-23(2)11-9-18-19(13-23)26-27-21(18)22(29)25-17-14-24-28(15-17)20(10-12-32(3,30)31)16-7-5-4-6-8-16/h4-8,14-15,20H,9-13H2,1-3H3,(H,25,29)(H,26,27)/t20-/s2
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6.20n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
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200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086669
PNG
(CHEMBL3426301)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1/C24H29N5O3S/c1-24(2)10-8-19-20(12-24)27-28-21(19)23(30)26-18-13-25-29(14-18)22(16-6-4-3-5-7-16)17-9-11-33(31,32)15-17/h3-7,13-14,17,22H,8-12,15H2,1-2H3,(H,26,30)(H,27,28)/t17?,22-/s2
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210n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/s2
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240n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086604
PNG
(CHEMBL3426308)
Show SMILES C[C@]12C[C@H]1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)CC1)c1ccccc1
Show InChI InChI=1/C25H29N5O3S/c1-25-12-18(25)11-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(16-5-3-2-4-6-16)17-7-9-34(32,33)10-8-17/h2-6,14-15,17-18,23H,7-13H2,1H3,(H,27,31)(H,28,29)/t18-,23-,25-/s2
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260n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086669
PNG
(CHEMBL3426301)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1/C24H29N5O3S/c1-24(2)10-8-19-20(12-24)27-28-21(19)23(30)26-18-13-25-29(14-18)22(16-6-4-3-5-7-16)17-9-11-33(31,32)15-17/h3-7,13-14,17,22H,8-12,15H2,1-2H3,(H,26,30)(H,27,28)/t17?,22-/s2
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260n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50022932
PNG
(CHEMBL3298371)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/s2
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340n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086605
PNG
(CHEMBL3426307)
Show SMILES CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2(F)F
Show InChI InChI=1/C20H19F2N5O/c1-19-8-15-14(7-16(19)20(19,21)22)17(26-25-15)18(28)24-13-9-23-27(11-13)10-12-5-3-2-4-6-12/h2-6,9,11,16H,7-8,10H2,1H3,(H,24,28)(H,25,26)
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>400n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086681
PNG
(CHEMBL3426309)
Show SMILES C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[C@@H]([C@H]4CCCCS4(=O)=O)c4ccccc4)c3C[C@@H]1C2(F)F
Show InChI InChI=1/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20+,22-,24-/s2
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460n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086676
PNG
(CHEMBL3426304)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)CC1)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-34(32,33)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t23-/s2
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600n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086605
PNG
(CHEMBL3426307)
Show SMILES CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2(F)F
Show InChI InChI=1/C20H19F2N5O/c1-19-8-15-14(7-16(19)20(19,21)22)17(26-25-15)18(28)24-13-9-23-27(11-13)10-12-5-3-2-4-6-12/h2-6,9,11,16H,7-8,10H2,1H3,(H,24,28)(H,25,26)
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600n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086659
PNG
(CHEMBL3426303)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCCS1(=O)=O)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)12-11-19-20(14-25)28-29-22(19)24(31)27-18-15-26-30(16-18)23(17-8-4-3-5-9-17)21-10-6-7-13-34(21,32)33/h3-5,8-9,15-16,21,23H,6-7,10-14H2,1-2H3,(H,27,31)(H,28,29)/t21?,23-/s2
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640n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086671
PNG
(CHEMBL3426305)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CC[S+]([O-])CC1)c1ccccc1
Show InChI InChI=1/C25H31N5O2S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-33(32)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-,33?/s2
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660n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
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1.40E+3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/s2
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1.40E+3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086671
PNG
(CHEMBL3426305)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CC[S+]([O-])CC1)c1ccccc1
Show InChI InChI=1/C25H31N5O2S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-33(32)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-,33?/s2
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1.60E+3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50022933
PNG
(CHEMBL3298288)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H23N5O/c1-20(2)9-8-16-17(10-20)23-24-18(16)19(26)22-15-11-21-25(13-15)12-14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,22,26)(H,23,24)
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1.80E+3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50022930
PNG
(CHEMBL3298374)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CCS(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C23H29N5O3S/c1-23(2)11-9-18-19(13-23)26-27-21(18)22(29)25-17-14-24-28(15-17)20(10-12-32(3,30)31)16-7-5-4-6-8-16/h4-8,14-15,20H,9-13H2,1-3H3,(H,25,29)(H,26,27)/t20-/s2
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1.80E+3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086659
PNG
(CHEMBL3426303)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCCS1(=O)=O)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)12-11-19-20(14-25)28-29-22(19)24(31)27-18-15-26-30(16-18)23(17-8-4-3-5-9-17)21-10-6-7-13-34(21,32)33/h3-5,8-9,15-16,21,23H,6-7,10-14H2,1-2H3,(H,27,31)(H,28,29)/t21?,23-/s2
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>2.50E+3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50086680
PNG
(CHEMBL3426306)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CS(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C22H27N5O3S/c1-22(2)10-9-17-18(11-22)25-26-20(17)21(28)24-16-12-23-27(13-16)19(14-31(3,29)30)15-7-5-4-6-8-15/h4-8,12-13,19H,9-11,14H2,1-3H3,(H,24,28)(H,25,26)/t19-/s2
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>2.50E+3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086681
PNG
(CHEMBL3426309)
Show SMILES C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[C@@H]([C@H]4CCCCS4(=O)=O)c4ccccc4)c3C[C@@H]1C2(F)F
Show InChI InChI=1/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20+,22-,24-/s2
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n/an/a 4n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086659
PNG
(CHEMBL3426303)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCCS1(=O)=O)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)12-11-19-20(14-25)28-29-22(19)24(31)27-18-15-26-30(16-18)23(17-8-4-3-5-9-17)21-10-6-7-13-34(21,32)33/h3-5,8-9,15-16,21,23H,6-7,10-14H2,1-2H3,(H,27,31)(H,28,29)/t21?,23-/s2
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n/an/a 14n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086669
PNG
(CHEMBL3426301)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1/C24H29N5O3S/c1-24(2)10-8-19-20(12-24)27-28-21(19)23(30)26-18-13-25-29(14-18)22(16-6-4-3-5-7-16)17-9-11-33(31,32)15-17/h3-7,13-14,17,22H,8-12,15H2,1-2H3,(H,26,30)(H,27,28)/t17?,22-/s2
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n/an/a 25n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086671
PNG
(CHEMBL3426305)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CC[S+]([O-])CC1)c1ccccc1
Show InChI InChI=1/C25H31N5O2S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-33(32)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-,33?/s2
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n/an/a 28n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086605
PNG
(CHEMBL3426307)
Show SMILES CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2(F)F
Show InChI InChI=1/C20H19F2N5O/c1-19-8-15-14(7-16(19)20(19,21)22)17(26-25-15)18(28)24-13-9-23-27(11-13)10-12-5-3-2-4-6-12/h2-6,9,11,16H,7-8,10H2,1H3,(H,24,28)(H,25,26)
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n/an/a 32n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086659
PNG
(CHEMBL3426303)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCCS1(=O)=O)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)12-11-19-20(14-25)28-29-22(19)24(31)27-18-15-26-30(16-18)23(17-8-4-3-5-9-17)21-10-6-7-13-34(21,32)33/h3-5,8-9,15-16,21,23H,6-7,10-14H2,1-2H3,(H,27,31)(H,28,29)/t21?,23-/s2
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n/an/a 33n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086671
PNG
(CHEMBL3426305)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CC[S+]([O-])CC1)c1ccccc1
Show InChI InChI=1/C25H31N5O2S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-33(32)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-,33?/s2
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n/an/a 33n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/s2
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n/an/a 36n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086669
PNG
(CHEMBL3426301)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1/C24H29N5O3S/c1-24(2)10-8-19-20(12-24)27-28-21(19)23(30)26-18-13-25-29(14-18)22(16-6-4-3-5-7-16)17-9-11-33(31,32)15-17/h3-7,13-14,17,22H,8-12,15H2,1-2H3,(H,26,30)(H,27,28)/t17?,22-/s2
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n/an/a 37n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086604
PNG
(CHEMBL3426308)
Show SMILES C[C@]12C[C@H]1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)CC1)c1ccccc1
Show InChI InChI=1/C25H29N5O3S/c1-25-12-18(25)11-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(16-5-3-2-4-6-16)17-7-9-34(32,33)10-8-17/h2-6,14-15,17-18,23H,7-13H2,1H3,(H,27,31)(H,28,29)/t18-,23-,25-/s2
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n/an/a 39n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022932
PNG
(CHEMBL3298371)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/s2
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n/an/a 45n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086676
PNG
(CHEMBL3426304)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)CC1)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-34(32,33)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t23-/s2
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n/an/a 60n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086680
PNG
(CHEMBL3426306)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CS(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C22H27N5O3S/c1-22(2)10-9-17-18(11-22)25-26-20(17)21(28)24-16-12-23-27(13-16)19(14-31(3,29)30)15-7-5-4-6-8-15/h4-8,12-13,19H,9-11,14H2,1-3H3,(H,24,28)(H,25,26)/t19-/s2
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n/an/a 198n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1
Show InChI InChI=1/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/s2
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n/an/a 295n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022930
PNG
(CHEMBL3298374)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CCS(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C23H29N5O3S/c1-23(2)11-9-18-19(13-23)26-27-21(18)22(29)25-17-14-24-28(15-17)20(10-12-32(3,30)31)16-7-5-4-6-8-16/h4-8,14-15,20H,9-13H2,1-3H3,(H,25,29)(H,26,27)/t20-/s2
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n/an/a 310n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
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