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PubMed code 24918870

Compile data set for download or QSAR
Found 74 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 (Human))
BDBM50015266
PNG
(CHEMBL3263053)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1 |r|
Show InChI InChI=1S/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-/m0/s1
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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
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 |r|
Show InChI InChI=1S/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-/m1/s1
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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
More data for this
Ligand-Target Pair
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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
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
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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
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=1S/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
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
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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
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=1S/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
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=1S/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
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=1S/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
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
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 |r|
Show InChI InChI=1S/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-/m1/s1
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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
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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
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 |r|
Show InChI InChI=1S/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-/m1/s1
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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
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=1S/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
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
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=1S/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
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=1S/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
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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/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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54n/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
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=1S/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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55n/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
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022997
PNG
(CHEMBL3298289)
Show SMILES CC1(C)CCc2[nH]nc(C(=O)Nc3cnn(Cc4ccccc4)c3)c2C1
Show InChI InChI=1S/C20H23N5O/c1-20(2)9-8-17-16(10-20)18(24-23-17)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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69n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(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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72n/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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50023029
PNG
(CHEMBL3298366)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3(COC3)CCc12
Show InChI InChI=1S/C20H21N5O2/c26-19(18-16-6-7-20(12-27-13-20)8-17(16)23-24-18)22-15-9-21-25(11-15)10-14-4-2-1-3-5-14/h1-5,9,11H,6-8,10,12-13H2,(H,22,26)(H,23,24)
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75n/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
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=1S/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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83n/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
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=1S/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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130n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022935
PNG
(CHEMBL3298372)
Show SMILES CN(C)CC[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r|
Show InChI InChI=1S/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-/m1/s1
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170n/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
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022983
PNG
(CHEMBL3298290)
Show SMILES FC1(F)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C18H17F2N5O/c19-18(20)7-6-14-15(8-18)23-24-16(14)17(26)22-13-9-21-25(11-13)10-12-4-2-1-3-5-12/h1-5,9,11H,6-8,10H2,(H,22,26)(H,23,24)
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180n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(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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180n/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
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022928
PNG
(CHEMBL3298292)
Show SMILES COC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H23N5O2/c1-20(27-2)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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180n/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
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=1S/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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190n/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
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=1S/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 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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022937
PNG
(CHEMBL3298293)
Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/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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200n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(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=1S/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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210n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022927
PNG
(CHEMBL3298370)
Show SMILES CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r|
Show InChI InChI=1S/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-/m0/s1
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210n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(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=1S/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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220n/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
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022928
PNG
(CHEMBL3298292)
Show SMILES COC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H23N5O2/c1-20(27-2)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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280n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(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 |r|
Show InChI InChI=1S/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-/m0/s1
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290n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/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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440n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022932
PNG
(CHEMBL3298371)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r|
Show InChI InChI=1S/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-/m0/s1
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460n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(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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480n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(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 |r|
Show InChI InChI=1S/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-/m0/s1
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500n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022936
PNG
(CHEMBL3298287)
Show SMILES CC1CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/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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520n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(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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780n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022941
PNG
(CHEMBL3298368)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3CC3Cc12
Show InChI InChI=1S/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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870n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(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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870n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022983
PNG
(CHEMBL3298290)
Show SMILES FC1(F)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C18H17F2N5O/c19-18(20)7-6-14-15(8-18)23-24-16(14)17(26)22-13-9-21-25(11-13)10-12-4-2-1-3-5-12/h1-5,9,11H,6-8,10H2,(H,22,26)(H,23,24)
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950n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022936
PNG
(CHEMBL3298287)
Show SMILES CC1CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/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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1.10E+3n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022997
PNG
(CHEMBL3298289)
Show SMILES CC1(C)CCc2[nH]nc(C(=O)Nc3cnn(Cc4ccccc4)c3)c2C1
Show InChI InChI=1S/C20H23N5O/c1-20(2)9-8-17-16(10-20)18(24-23-17)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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1.70E+3n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022941
PNG
(CHEMBL3298368)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3CC3Cc12
Show InChI InChI=1S/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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2.00E+3n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022930
PNG
(CHEMBL3298374)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CCS(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/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-/m0/s1
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2.10E+3n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022937
PNG
(CHEMBL3298293)
Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/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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2.30E+3n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50023029
PNG
(CHEMBL3298366)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3(COC3)CCc12
Show InChI InChI=1S/C20H21N5O2/c26-19(18-16-6-7-20(12-27-13-20)8-17(16)23-24-18)22-15-9-21-25(11-15)10-14-4-2-1-3-5-14/h1-5,9,11H,6-8,10,12-13H2,(H,22,26)(H,23,24)
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2.90E+3n/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
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50023033
PNG
(CHEMBL3298367)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3(CCOC3)CCc12
Show InChI InChI=1S/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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>5.70E+3n/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
More data for this
Ligand-Target Pair
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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 human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
More data for this
Ligand-Target Pair
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 113n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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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n/an/a 210n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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 human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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=1S/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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n/an/a 410n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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 |r|
Show InChI InChI=1S/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-/m1/s1
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n/an/a 520n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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=1S/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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n/an/a 530n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
More data for this
Ligand-Target Pair
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 |r|
Show InChI InChI=1S/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-/m1/s1
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n/an/a 870n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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=1S/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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n/an/a 930n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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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n/an/a 950n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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=1S/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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n/an/a 1.70E+3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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=1S/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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n/an/a 2.20E+3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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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n/an/a 5.20E+3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
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=1S/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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n/an/a 7.10E+3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%