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Compile Data Set for Download or QSAR

Found 160 hits with Last Name = 'stein' and Initial = 'db'   
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))
BDBM50015266
PNG
(CHEMBL3263053)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1
Show InChI InChI=1/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/s2
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022940
PNG
(CHEMBL3298373)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCNCC1)c1ccccc1
Show InChI InChI=1/C25H32N6O/c1-25(2)11-8-20-21(14-25)29-30-22(20)24(32)28-19-15-27-31(16-19)23(17-6-4-3-5-7-17)18-9-12-26-13-10-18/h3-7,15-16,18,23,26H,8-14H2,1-2H3,(H,28,32)(H,29,30)/t23-/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 full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
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))
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))
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))
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))
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))
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))
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))
BDBM50443182
PNG
(CHEMBL3086538)
Show SMILES CCN(CC)Cc1cc(ccc1OC)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1
Show InChI InChI=1/C26H29N5O2S/c1-4-31(5-2)15-18-10-17(7-9-23(18)33-3)20-12-21(20)25(32)30-26-29-22-8-6-16(11-24(22)34-26)19-13-27-28-14-19/h6-11,13-14,20-21H,4-5,12,15H2,1-3H3,(H,27,28)(H,29,30,32)/t20-,21+/s2
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0.5n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
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))
BDBM50443181
PNG
(CHEMBL3086535)
Show SMILES CN(C)Cc1ccc(cc1)C1CC1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1
Show InChI InChI=1/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)
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0.600n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022934
PNG
(CHEMBL3298375)
Show SMILES CN(C)CC[C@@H](c1cccc(C)c1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C25H34N6O/c1-17-7-6-8-18(13-17)22(10-12-30(4)5)31-16-19(15-26-31)27-24(32)23-20-9-11-25(2,3)14-21(20)28-29-23/h6-8,13,15-16,22H,9-12,14H2,1-5H3,(H,27,32)(H,28,29)/t22-/s2
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0.700n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443180
PNG
(CHEMBL3086536)
Show SMILES CN(C)Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1
Show InChI InChI=1/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/s2
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0.700n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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0.700n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022927
PNG
(CHEMBL3298370)
Show SMILES CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C23H30N6O/c1-23(2)11-10-18-19(12-23)26-27-21(18)22(30)25-17-13-24-29(14-17)20(15-28(3)4)16-8-6-5-7-9-16/h5-9,13-14,20H,10-12,15H2,1-4H3,(H,25,30)(H,26,27)/t20-/s2
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0.800n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
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))
BDBM50015271
PNG
(CHEMBL3263036)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2cc(ccc12)-c1cn[nH]c1
Show InChI InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)
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1.10n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022929
PNG
(CHEMBL3298376)
Show SMILES CN(C)CC[C@@H](c1cccc(Cl)c1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C24H31ClN6O/c1-24(2)10-8-19-20(13-24)28-29-22(19)23(32)27-18-14-26-31(15-18)21(9-11-30(3)4)16-6-5-7-17(25)12-16/h5-7,12,14-15,21H,8-11,13H2,1-4H3,(H,27,32)(H,28,29)/t21-/s2
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1.20n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443178
PNG
(CHEMBL3086537)
Show SMILES CN(C)Cc1cccc(c1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1
Show InChI InChI=1/C23H23N5OS/c1-28(2)13-14-4-3-5-16(8-14)18-10-19(18)22(29)27-23-26-20-7-6-15(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/s2
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1.90n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443177
PNG
(CHEMBL3086533)
Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1
Show InChI InChI=1/C21H18N4O2S/c1-27-15-5-2-12(3-6-15)16-9-17(16)20(26)25-21-24-18-7-4-13(8-19(18)28-21)14-10-22-23-11-14/h2-8,10-11,16-17H,9H2,1H3,(H,22,23)(H,24,25,26)/t16-,17+/s2
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2.5n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
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))
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 full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443189
PNG
(CHEMBL3086327)
Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cncc(CO)c1
Show InChI InChI=1/C24H21N3O3S/c1-30-18-5-2-15(3-6-18)19-10-20(19)23(29)27-24-26-21-7-4-16(9-22(21)31-24)17-8-14(13-28)11-25-12-17/h2-9,11-12,19-20,28H,10,13H2,1H3,(H,26,27,29)/t19-,20+/s2
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5.30n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
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))
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 full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
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 full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
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))
BDBM50443188
PNG
(CHEMBL3086329)
Show SMILES COc1ccc(cc1)C1CC1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1
Show InChI InChI=1/C21H18N4O2S/c1-27-15-5-2-12(3-6-15)16-9-17(16)20(26)25-21-24-18-7-4-13(8-19(18)28-21)14-10-22-23-11-14/h2-8,10-11,16-17H,9H2,1H3,(H,22,23)(H,24,25,26)
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6.40n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443187
PNG
(CHEMBL3086328)
Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cc[nH]c(=O)c1
Show InChI InChI=1/C23H19N3O3S/c1-29-16-5-2-13(3-6-16)17-12-18(17)22(28)26-23-25-19-7-4-14(10-20(19)30-23)15-8-9-24-21(27)11-15/h2-11,17-18H,12H2,1H3,(H,24,27)(H,25,26,28)/t17-,18+/s2
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6.60n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022937
PNG
(CHEMBL3298293)
Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H23N5O2/c1-20(13-26)8-7-16-17(9-20)23-24-18(16)19(27)22-15-10-21-25(12-15)11-14-5-3-2-4-6-14/h2-6,10,12,26H,7-9,11,13H2,1H3,(H,22,27)(H,23,24)
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8n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022893
PNG
(CHEMBL3298286)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCC(Cc12)c1cn[nH]c1
Show InChI InChI=1/C22H20N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-7-16(17-9-24-25-10-17)4-5-20(19)28-29-21/h1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29)
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8.30n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443175
PNG
(CHEMBL3086534)
Show SMILES CN(C)Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cccnc1
Show InChI InChI=1/C25H24N4OS/c1-29(2)15-16-5-7-17(8-6-16)20-13-21(20)24(30)28-25-27-22-10-9-18(12-23(22)31-25)19-4-3-11-26-14-19/h3-12,14,20-21H,13,15H2,1-2H3,(H,27,28,30)/t20-,21+/s2
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8.40n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022893
PNG
(CHEMBL3298286)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCC(Cc12)c1cn[nH]c1
Show InChI InChI=1/C22H20N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-7-16(17-9-24-25-10-17)4-5-20(19)28-29-21/h1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29)
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9.40n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022976
PNG
(CHEMBL3298291)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3(CC3)CCc12
Show InChI InChI=1S/C20H21N5O/c26-19(18-16-6-7-20(8-9-20)10-17(16)23-24-18)22-15-11-21-25(13-15)12-14-4-2-1-3-5-14/h1-5,11,13H,6-10,12H2,(H,22,26)(H,23,24)
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10n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50015266
PNG
(CHEMBL3263053)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1
Show InChI InChI=1/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/s2
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15n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022935
PNG
(CHEMBL3298372)
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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15n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022940
PNG
(CHEMBL3298373)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCNCC1)c1ccccc1
Show InChI InChI=1/C25H32N6O/c1-25(2)11-8-20-21(14-25)29-30-22(20)24(32)28-19-15-27-31(16-19)23(17-6-4-3-5-7-17)18-9-12-26-13-10-18/h3-7,15-16,18,23,26H,8-14H2,1-2H3,(H,28,32)(H,29,30)/t23-/s2
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19n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022936
PNG
(CHEMBL3298287)
Show SMILES CC1CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C19H21N5O/c1-13-7-8-16-17(9-13)22-23-18(16)19(25)21-15-10-20-24(12-15)11-14-5-3-2-4-6-14/h2-6,10,12-13H,7-9,11H2,1H3,(H,21,25)(H,22,23)
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22n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443186
PNG
(CHEMBL3086331)
Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1C
Show InChI InChI=1/C22H20N4O2S/c1-12-18(11-23-26-12)14-5-8-19-20(9-14)29-22(24-19)25-21(27)17-10-16(17)13-3-6-15(28-2)7-4-13/h3-9,11,16-17H,10H2,1-2H3,(H,23,26)(H,24,25,27)/t16-,17+/s2
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30n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022939
PNG
(CHEMBL3298285)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCCCc12
Show InChI InChI=1S/C19H18N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h3-5,8,10,12H,1-2,6-7,11H2,(H,22,26)(H,23,24)
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31n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022941
PNG
(CHEMBL3298368)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3CC3Cc12
Show InChI InChI=1/C19H19N5O/c25-19(18-16-7-13-6-14(13)8-17(16)22-23-18)21-15-9-20-24(11-15)10-12-4-2-1-3-5-12/h1-5,9,11,13-14H,6-8,10H2,(H,21,25)(H,22,23)
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37n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50023033
PNG
(CHEMBL3298367)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3(CCOC3)CCc12
Show InChI InChI=1/C21H23N5O2/c27-20(23-16-11-22-26(13-16)12-15-4-2-1-3-5-15)19-17-6-7-21(8-9-28-14-21)10-18(17)24-25-19/h1-5,11,13H,6-10,12,14H2,(H,23,27)(H,24,25)
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42n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443185
PNG
(CHEMBL3086330)
Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cnn(C)c1
Show InChI InChI=1/C22H20N4O2S/c1-26-12-15(11-23-26)14-5-8-19-20(9-14)29-22(24-19)25-21(27)18-10-17(18)13-3-6-16(28-2)7-4-13/h3-9,11-12,17-18H,10H2,1-2H3,(H,24,25,27)/t17-,18+/s2
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43n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50015269
PNG
(CHEMBL3262780)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2ccccc12
Show InChI InChI=1S/C19H14N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h1-8,10,12H,11H2,(H,22,26)(H,23,24)
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43n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443184
PNG
(CHEMBL3086544)
Show SMILES O=C(Nc1nc2ccc(cc2s1)-c1ccncc1)[C@H]1C[C@@H]1c1ccccc1
Show InChI InChI=1/C22H17N3OS/c26-21(18-13-17(18)15-4-2-1-3-5-15)25-22-24-19-7-6-16(12-20(19)27-22)14-8-10-23-11-9-14/h1-12,17-18H,13H2,(H,24,25,26)/t17-,18+/s2
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50n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
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