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Compile Data Set for Download or QSAR

Found 1406 hits of ic50 data for polymerid = 5623   
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))
BDBM384541
PNG
(N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...)
Show SMILES C[C@@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C27H30N6O4S/c1-3-25(35)32-10-4-5-19(32)14-33-21-7-6-18(12-29-17(2)15-34)11-20(21)30-27(33)31-26(36)24-9-8-23(38-24)22-13-28-16-37-22/h3,6-9,11,13,16-17,19,29,34H,1,4-5,10,12,14-15H2,2H3,(H,30,31,36)/t17-,19+/m0/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

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


(Homo sapiens (Human))
BDBM384539
PNG
(N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...)
Show SMILES CC(C)(C)[C@@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C30H36N6O4S/c1-5-27(38)35-12-6-7-20(35)16-36-22-9-8-19(14-32-26(17-37)30(2,3)4)13-21(22)33-29(36)34-28(39)25-11-10-24(41-25)23-15-31-18-40-23/h5,8-11,13,15,18,20,26,32,37H,1,6-7,12,14,16-17H2,2-4H3,(H,33,34,39)/t20-,26-/m1/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

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


(Homo sapiens (Human))
BDBM384538
PNG
((R)-N-(1-((1-acryloylpyrrolidin-2-yl)methyl)-5-(((...)
Show SMILES C=CC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CNCC3CC3)ccc12
Show InChI InChI=1S/C28H30N6O3S/c1-2-26(35)33-11-3-4-20(33)16-34-22-8-7-19(14-29-13-18-5-6-18)12-21(22)31-28(34)32-27(36)25-10-9-24(38-25)23-15-30-17-37-23/h2,7-10,12,15,17-18,20,29H,1,3-6,11,13-14,16H2,(H,31,32,36)/t20-/m1/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

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


(Homo sapiens (Human))
BDBM384542
PNG
(N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...)
Show SMILES C[C@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C27H30N6O4S/c1-3-25(35)32-10-4-5-19(32)14-33-21-7-6-18(12-29-17(2)15-34)11-20(21)30-27(33)31-26(36)24-9-8-23(38-24)22-13-28-16-37-22/h3,6-9,11,13,16-17,19,29,34H,1,4-5,10,12,14-15H2,2H3,(H,30,31,36)/t17-,19-/m1/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

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


(Homo sapiens (Human))
BDBM384543
PNG
((R)-N-(1-((1-acryloylpyrrolidin-2-yl)methyl)-5-(((...)
Show SMILES CC(C)(O)CNCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C28H32N6O4S/c1-4-25(35)33-11-5-6-19(33)15-34-21-8-7-18(13-29-16-28(2,3)37)12-20(21)31-27(34)32-26(36)24-10-9-23(39-24)22-14-30-17-38-22/h4,7-10,12,14,17,19,29,37H,1,5-6,11,13,15-16H2,2-3H3,(H,31,32,36)/t19-/m1/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

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


(Homo sapiens (Human))
BDBM384540
PNG
(N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...)
Show SMILES CC(C)(C)[C@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C30H36N6O4S/c1-5-27(38)35-12-6-7-20(35)16-36-22-9-8-19(14-32-26(17-37)30(2,3)4)13-21(22)33-29(36)34-28(39)25-11-10-24(41-25)23-15-31-18-40-23/h5,8-11,13,15,18,20,26,32,37H,1,6-7,12,14,16-17H2,2-4H3,(H,33,34,39)/t20-,26+/m1/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

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


(Homo sapiens (Human))
BDBM384544
PNG
(N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...)
Show SMILES C[C@H](NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1)C(C)(C)C
Show InChI InChI=1S/C35H43N7O3S/c1-22(35(5,6)7)38-18-23-10-11-27-26(15-23)39-33(40-31(43)30-13-12-29(46-30)28-19-37-21-45-28)42(27)20-25-9-8-14-41(25)32(44)24(17-36)16-34(2,3)4/h10-13,15-16,19,21-22,25,38H,8-9,14,18,20H2,1-7H3,(H,39,40,43)/t22-,25+/m0/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

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


(Homo sapiens (Human))
BDBM50381096
PNG
(CHEMBL2017556)
Show SMILES CCC(O)(CC)c1ccc2cc([nH]c2c1)-c1n[nH]c2cc(sc12)C(F)F
Show InChI InChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24)
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Article
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n/an/a 0.300n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminus His6 tagged Itk (357-620) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation coun...


Bioorg Med Chem Lett 22: 3296-300 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.016
BindingDB Entry DOI: 10.7270/Q2BG2Q00
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50458597
PNG
(CHEMBL4203077)
Show SMILES C[C@H](NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1)C(C)(C)C
Show InChI InChI=1S/C32H38N6O3S/c1-6-28(39)37-12-11-32(18-37)14-22(15-32)38-24-8-7-21(16-34-20(2)31(3,4)5)13-23(24)35-30(38)36-29(40)27-10-9-26(42-27)25-17-33-19-41-25/h6-10,13,17,19-20,22,34H,1,11-12,14-16,18H2,2-5H3,(H,35,36,40)/t20-,22-,32-/m0/s1
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM50458588
PNG
(CHEMBL4219011)
Show SMILES CNc1cc(ccn1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C
Show InChI InChI=1S/C28H28N6O2S/c1-3-25(35)33-13-11-28(17-33)15-19(16-28)34-21-7-5-4-6-20(21)31-27(34)32-26(36)23-9-8-22(37-23)18-10-12-30-24(14-18)29-2/h3-10,12,14,19H,1,11,13,15-17H2,2H3,(H,29,30)(H,31,32,36)/t19-,28-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM50458600
PNG
(CHEMBL4206765)
Show SMILES C=CC(=O)N1CC[C@@]2(C[C@@H](C2)n2c(NC(=O)c3ccc(s3)-c3cc[nH]c(=O)c3)nc3ccccc23)C1
Show InChI InChI=1/C27H25N5O3S/c1-2-24(34)31-12-10-27(16-31)14-18(15-27)32-20-6-4-3-5-19(20)29-26(32)30-25(35)22-8-7-21(36-22)17-9-11-28-23(33)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H,28,33)(H,29,30,35)/t18-,27-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM50458604
PNG
(CHEMBL4214683)
Show SMILES Cc1nccc(n1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C
Show InChI InChI=1S/C27H26N6O2S/c1-3-24(34)32-13-11-27(16-32)14-18(15-27)33-21-7-5-4-6-19(21)30-26(33)31-25(35)23-9-8-22(36-23)20-10-12-28-17(2)29-20/h3-10,12,18H,1,11,13-16H2,2H3,(H,30,31,35)/t18-,27-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM384534
PNG
(N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...)
Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CN[C@@H](CO)C(C)(C)C)ccc12
Show InChI InChI=1S/C35H43N7O4S/c1-34(2,3)15-23(16-36)32(45)41-13-7-8-24(41)19-42-26-10-9-22(17-38-30(20-43)35(4,5)6)14-25(26)39-33(42)40-31(44)29-12-11-28(47-29)27-18-37-21-46-27/h9-12,14-15,18,21,24,30,38,43H,7-8,13,17,19-20H2,1-6H3,(H,39,40,44)/t24-,30+/m1/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK


(Homo sapiens (Human))
BDBM290222
PNG
(US9573958, Compound 20)
Show SMILES C=CC(=O)N1CCCC(C1)n1c2ccccc2[nH]c1=NC(=O)c1ccc(s1)-c1cn[nH]c1
Show InChI InChI=1/C23H22N6O2S/c1-2-21(30)28-11-5-6-16(14-28)29-18-8-4-3-7-17(18)26-23(29)27-22(31)20-10-9-19(32-20)15-12-24-25-13-15/h2-4,7-10,12-13,16H,1,5-6,11,14H2,(H,24,25)(H,26,27,31)
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9573958 (2017)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK


(Homo sapiens (Human))
BDBM290224
PNG
(US9573958, Compound 59)
Show SMILES C[C@H](NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)C(F)F)nc2c1)C(C)(C)C
Show InChI InChI=1S/C28H35F2N5O2S/c1-6-24(36)34-13-7-8-19(34)16-35-21-10-9-18(15-31-17(2)28(3,4)5)14-20(21)32-27(35)33-26(37)23-12-11-22(38-23)25(29)30/h6,9-12,14,17,19,25,31H,1,7-8,13,15-16H2,2-5H3,(H,32,33,37)/t17-,19+/m0/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9573958 (2017)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50458603
PNG
(CHEMBL4216529)
Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C32H36N6O4S/c1-2-29(40)37-12-11-32(18-37)14-22(15-32)38-25-8-3-20(16-34-21-4-6-23(39)7-5-21)13-24(25)35-31(38)36-30(41)28-10-9-27(43-28)26-17-33-19-42-26/h2-3,8-10,13,17,19,21-23,34,39H,1,4-7,11-12,14-16,18H2,(H,35,36,41)/t21-,22-,23-,32-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM50458587
PNG
(CHEMBL4207292)
Show SMILES Nc1cc(ccn1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C
Show InChI InChI=1S/C27H26N6O2S/c1-2-24(34)32-12-10-27(16-32)14-18(15-27)33-20-6-4-3-5-19(20)30-26(33)31-25(35)22-8-7-21(36-22)17-9-11-29-23(28)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H2,28,29)(H,30,31,35)/t18-,27-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM50458595
PNG
(CHEMBL4215147)
Show SMILES CC(C)(CO)CNCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C31H36N6O4S/c1-4-27(39)36-10-9-31(17-36)12-21(13-31)37-23-6-5-20(14-32-16-30(2,3)18-38)11-22(23)34-29(37)35-28(40)26-8-7-25(42-26)24-15-33-19-41-24/h4-8,11,15,19,21,32,38H,1,9-10,12-14,16-18H2,2-3H3,(H,34,35,40)/t21-,31-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM50458596
PNG
(CHEMBL4216187)
Show SMILES CNc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C26H26N6O3S/c1-3-23(33)31-9-8-26(14-31)11-17(12-26)32-19-5-4-16(27-2)10-18(19)29-25(32)30-24(34)22-7-6-21(36-22)20-13-28-15-35-20/h3-7,10,13,15,17,27H,1,8-9,11-12,14H2,2H3,(H,29,30,34)/t17-,26-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM384535
PNG
(N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...)
Show SMILES CC(CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C32H37N7O4S/c1-20(18-40)35-15-21-7-8-25-24(12-21)36-31(37-29(41)28-10-9-27(44-28)26-16-34-19-43-26)39(25)17-23-6-5-11-38(23)30(42)22(14-33)13-32(2,3)4/h7-10,12-13,16,19-20,23,35,40H,5-6,11,15,17-18H2,1-4H3,(H,36,37,41)/t20?,23-/m1/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

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


(Homo sapiens (Human))
BDBM384533
PNG
(N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...)
Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CN[C@H](CO)C(C)(C)C)ccc12
Show InChI InChI=1S/C35H43N7O4S/c1-34(2,3)15-23(16-36)32(45)41-13-7-8-24(41)19-42-26-10-9-22(17-38-30(20-43)35(4,5)6)14-25(26)39-33(42)40-31(44)29-12-11-28(47-29)27-18-37-21-46-27/h9-12,14-15,18,21,24,30,38,43H,7-8,13,17,19-20H2,1-6H3,(H,39,40,44)/t24-,30-/m1/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

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


(Homo sapiens (Human))
BDBM384537
PNG
(N-1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrr...)
Show SMILES COCC(C)NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C33H39N7O4S/c1-21(19-43-5)36-16-22-8-9-26-25(13-22)37-32(38-30(41)29-11-10-28(45-29)27-17-35-20-44-27)40(26)18-24-7-6-12-39(24)31(42)23(15-34)14-33(2,3)4/h8-11,13-14,17,20-21,24,36H,6-7,12,16,18-19H2,1-5H3,(H,37,38,41)/t21?,24-/m1/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

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


(Homo sapiens (Human))
BDBM50458592
PNG
(CHEMBL4211372)
Show SMILES C=CC(=O)N1CC[C@@]2(C[C@@H](C2)n2c(NC(=O)c3ccc(s3)-c3cnco3)nc3ccccc23)C1
Show InChI InChI=1S/C25H23N5O3S/c1-2-22(31)29-10-9-25(14-29)11-16(12-25)30-18-6-4-3-5-17(18)27-24(30)28-23(32)21-8-7-20(34-21)19-13-26-15-33-19/h2-8,13,15-16H,1,9-12,14H2,(H,27,28,32)/t16-,25-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM50458594
PNG
(CHEMBL4202941)
Show SMILES CC(C)(CO)CNCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)C(F)F)nc2c1
Show InChI InChI=1S/C29H35F2N5O3S/c1-4-24(38)35-10-9-29(16-35)12-19(13-29)36-21-6-5-18(14-32-15-28(2,3)17-37)11-20(21)33-27(36)34-26(39)23-8-7-22(40-23)25(30)31/h4-8,11,19,25,32,37H,1,9-10,12-17H2,2-3H3,(H,33,34,39)/t19-,29-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM384536
PNG
(N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...)
Show SMILES C[C@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C32H37N7O4S/c1-20(18-40)35-15-21-7-8-25-24(12-21)36-31(37-29(41)28-10-9-27(44-28)26-16-34-19-43-26)39(25)17-23-6-5-11-38(23)30(42)22(14-33)13-32(2,3)4/h7-10,12-13,16,19-20,23,35,40H,5-6,11,15,17-18H2,1-4H3,(H,36,37,41)/t20-,23-/m1/s1
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Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

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


(Homo sapiens (Human))
BDBM50458601
PNG
(CHEMBL4217959)
Show SMILES Nc1nccc(n1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C
Show InChI InChI=1S/C26H25N7O2S/c1-2-22(34)32-12-10-26(15-32)13-16(14-26)33-19-6-4-3-5-17(19)30-25(33)31-23(35)21-8-7-20(36-21)18-9-11-28-24(27)29-18/h2-9,11,16H,1,10,12-15H2,(H2,27,28,29)(H,30,31,35)/t16-,26-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM50458589
PNG
(CHEMBL4208358)
Show SMILES Fc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C25H22FN5O3S/c1-2-22(32)30-8-7-25(13-30)10-16(11-25)31-18-4-3-15(26)9-17(18)28-24(31)29-23(33)21-6-5-20(35-21)19-12-27-14-34-19/h2-6,9,12,14,16H,1,7-8,10-11,13H2,(H,28,29,33)/t16-,25-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM50257755
PNG
(CHEMBL493537 | N-(5-((benzylamino)methyl)-1-(2-hyd...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNCc3ccccc3)ccc12
Show InChI InChI=1S/C27H28N6O2S/c1-27(2,35)17-33-22-9-8-19(14-28-13-18-6-4-3-5-7-18)12-21(22)31-26(33)32-25(34)24-11-10-23(36-24)20-15-29-30-16-20/h3-12,15-16,28,35H,13-14,17H2,1-2H3,(H,29,30)(H,31,32,34)
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Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257803
PNG
(CHEMBL521695 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CN(Cc1cccnc1)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C27H29N7O2S/c1-27(2,36)17-34-22-7-6-18(15-33(3)16-19-5-4-10-28-12-19)11-21(22)31-26(34)32-25(35)24-9-8-23(37-24)20-13-29-30-14-20/h4-14,36H,15-17H2,1-3H3,(H,29,30)(H,31,32,35)
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Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257806
PNG
((R)-N-(5-((3,3-dimethylbutan-2-ylamino)methyl)-1-(...)
Show SMILES C[C@@H](NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C
Show InChI InChI=1/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/s2
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Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257856
PNG
((S)-N-(5-((3,3-dimethylbutan-2-ylamino)methyl)-1-(...)
Show SMILES C[C@H](NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C
Show InChI InChI=1/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/s2
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Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257699
PNG
(CHEMBL493928 | N-(5-((cyclohexylamino)methyl)-1-(2...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNC3CCCCC3)ccc12
Show InChI InChI=1S/C26H32N6O2S/c1-26(2,34)16-32-21-9-8-17(13-27-19-6-4-3-5-7-19)12-20(21)30-25(32)31-24(33)23-11-10-22(35-23)18-14-28-29-15-18/h8-12,14-15,19,27,34H,3-7,13,16H2,1-2H3,(H,28,29)(H,30,31,33)
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Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257857
PNG
((S)-N-(5-(((3,3-dimethylbutan-2-yl)(methyl)amino)m...)
Show SMILES C[C@H](N(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C
Show InChI InChI=1/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/s2
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Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257855
PNG
((R)-N-(5-(((3,3-dimethylbutan-2-yl)(methyl)amino)m...)
Show SMILES C[C@@H](N(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C
Show InChI InChI=1/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/s2
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Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257918
PNG
(CHEMBL522682 | N-(5-((3,5-dimethylmorpholino)methy...)
Show SMILES CC1COCC(C)N1Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1/C26H32N6O3S/c1-16-13-35-14-17(2)31(16)12-18-5-6-21-20(9-18)29-25(32(21)15-26(3,4)34)30-24(33)23-8-7-22(36-23)19-10-27-28-11-19/h5-11,16-17,34H,12-15H2,1-4H3,(H,27,28)(H,29,30,33)
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Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257805
PNG
(CHEMBL522871 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CC(C)CNCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C24H30N6O2S/c1-15(2)10-25-11-16-5-6-19-18(9-16)28-23(30(19)14-24(3,4)32)29-22(31)21-8-7-20(33-21)17-12-26-27-13-17/h5-9,12-13,15,25,32H,10-11,14H2,1-4H3,(H,26,27)(H,28,29,31)
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM384394
PNG
((R)-N-(1-((1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...)
Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CNCC3CC3)ccc12
Show InChI InChI=1S/C33H37N7O3S/c1-33(2,3)14-23(15-34)31(42)39-12-4-5-24(39)19-40-26-9-8-22(17-35-16-21-6-7-21)13-25(26)37-32(40)38-30(41)29-11-10-28(44-29)27-18-36-20-43-27/h8-11,13-14,18,20-21,24,35H,4-7,12,16-17,19H2,1-3H3,(H,37,38,41)/t24-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK


(Homo sapiens (Human))
BDBM290254
PNG
(US9573958, Compound 63)
Show SMILES C[C@H](NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC3(C)COC3)C#N)c(NC(=O)c3ccc(s3)C(F)F)nc2c1)C(C)(C)C
Show InChI InChI=1S/C33H40F2N6O3S/c1-20(32(2,3)4)37-16-21-8-9-25-24(13-21)38-31(39-29(42)27-11-10-26(45-27)28(34)35)41(25)17-23-7-6-12-40(23)30(43)22(15-36)14-33(5)18-44-19-33/h8-11,13-14,20,23,28,37H,6-7,12,16-19H2,1-5H3,(H,38,39,42)/b22-14+/t20-,23+/m0/s1
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n/an/a 1.30n/an/an/an/a7.5n/a



Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9573958 (2017)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM384381
PNG
(Synthesis of (R)-N-(1-((1-(2-cyano-4,4-dimethylpen...)
Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CO)ccc12
Show InChI InChI=1S/C29H30N6O4S/c1-29(2,3)12-19(13-30)27(38)34-10-4-5-20(34)15-35-22-7-6-18(16-36)11-21(22)32-28(35)33-26(37)25-9-8-24(40-25)23-14-31-17-39-23/h6-9,11-12,14,17,20,36H,4-5,10,15-16H2,1-3H3,(H,32,33,37)/t20-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9932329 (2018)

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


(Homo sapiens (Human))
BDBM50458602
PNG
(CHEMBL4210857)
Show SMILES C[C@H](NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(cc3)C#N)nc2c1)C(C)(C)C
Show InChI InChI=1S/C32H38N6O2/c1-6-28(39)37-14-13-32(20-37)16-25(17-32)38-27-12-9-23(19-34-21(2)31(3,4)5)15-26(27)35-30(38)36-29(40)24-10-7-22(18-33)8-11-24/h6-12,15,21,25,34H,1,13-14,16-17,19-20H2,2-5H3,(H,35,36,40)/t21-,25-,32-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM50458599
PNG
(CHEMBL4218914)
Show SMILES FC(F)c1ccc(s1)C(=O)Nc1nc2cc(CN3CCOCC3)ccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C
Show InChI InChI=1S/C28H31F2N5O3S/c1-2-24(36)34-8-7-28(17-34)14-19(15-28)35-21-4-3-18(16-33-9-11-38-12-10-33)13-20(21)31-27(35)32-26(37)23-6-5-22(39-23)25(29)30/h2-6,13,19,25H,1,7-12,14-17H2,(H,31,32,37)/t19-,28-
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n/an/a 1.5n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

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


(Homo sapiens (Human))
BDBM50458598
PNG
(CHEMBL4215807)
Show SMILES C[C@H](NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccns3)nc2c1)C(C)(C)C
Show InChI InChI=1S/C28H36N6O2S/c1-6-24(35)33-12-10-28(17-33)14-20(15-28)34-22-8-7-19(16-29-18(2)27(3,4)5)13-21(22)31-26(34)32-25(36)23-9-11-30-37-23/h6-9,11,13,18,20,29H,1,10,12,14-17H2,2-5H3,(H,31,32,36)/t18-,20-,28-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay


ACS Med Chem Lett 9: 587-589 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK


(Homo sapiens (Human))
BDBM290231
PNG
(US9573958, Compound 22)
Show SMILES CN(C)CC=CC(=O)N1CCCC(C1)n1c2ccccc2[nH]c1=NC(=O)c1ccc(s1)-c1cn[nH]c1
Show InChI InChI=1/C26H29N7O2S/c1-31(2)13-6-10-24(34)32-14-5-7-19(17-32)33-21-9-4-3-8-20(21)29-26(33)30-25(35)23-12-11-22(36-23)18-15-27-28-16-18/h3-4,6,8-12,15-16,19H,5,7,13-14,17H2,1-2H3,(H,27,28)(H,29,30,35)/b10-6+
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US Patent
n/an/a 1.80n/an/an/an/a7.5n/a



Principia Biopharma Inc

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...


US Patent US9573958 (2017)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50381092
PNG
(CHEMBL2017552)
Show SMILES CC(C)(O)c1ccc2cc([nH]c2c1)-c1n[nH]c2ccsc12
Show InChI InChI=1S/C16H15N3OS/c1-16(2,20)10-4-3-9-7-13(17-12(9)8-10)14-15-11(18-19-14)5-6-21-15/h3-8,17,20H,1-2H3,(H,18,19)
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n/an/a 1.90n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminus His6 tagged Itk (357-620) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation coun...


Bioorg Med Chem Lett 22: 3296-300 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.016
BindingDB Entry DOI: 10.7270/Q2BG2Q00
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50399459
PNG
(CHEMBL2179805)
Show SMILES CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)cc1C
Show InChI InChI=1/C30H33N7O2/c1-5-25(38)36-13-7-10-23(16-36)37-29-26(28(31)32-17-33-29)27(35-37)20-8-6-9-21(15-20)30(39)34-22-11-12-24(18(2)3)19(4)14-22/h5-6,8-9,11-12,14-15,17-18,23H,1,7,10,13,16H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/s2
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Covalent inhibition of ITK in presence of 5 uM ATP


J Med Chem 55: 10047-63 (2012)


Article DOI: 10.1021/jm301190s
BindingDB Entry DOI: 10.7270/Q2M32WWD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26847
PNG
(N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoyleth...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C26H23N7O3S/c1-32(25(36)16-5-3-2-4-6-16)18-7-8-20-19(13-18)30-26(33(20)12-11-23(27)34)31-24(35)22-10-9-21(37-22)17-14-28-29-15-17/h2-10,13-15H,11-12H2,1H3,(H2,27,34)(H,28,29)(H,30,31,35)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc



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


Bioorg Med Chem Lett 19: 773-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.028
BindingDB Entry DOI: 10.7270/Q2736P62
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26843
PNG
(N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoyleth...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1
Show InChI InChI=1S/C26H22N6O4S/c1-31(25(35)16-5-3-2-4-6-16)17-7-8-19-18(13-17)29-26(32(19)12-11-23(27)33)30-24(34)22-10-9-21(37-22)20-14-28-15-36-20/h2-10,13-15H,11-12H2,1H3,(H2,27,33)(H,29,30,34)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc



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


Bioorg Med Chem Lett 19: 773-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.028
BindingDB Entry DOI: 10.7270/Q2736P62
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26840
PNG
(N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoyleth...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(s3)-c3ccncc3)nc2c1
Show InChI InChI=1S/C28H24N6O3S/c1-33(27(37)19-5-3-2-4-6-19)20-7-8-22-21(17-20)31-28(34(22)16-13-25(29)35)32-26(36)24-10-9-23(38-24)18-11-14-30-15-12-18/h2-12,14-15,17H,13,16H2,1H3,(H2,29,35)(H,31,32,36)
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n/an/a 2n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc



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


Bioorg Med Chem Lett 19: 773-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.028
BindingDB Entry DOI: 10.7270/Q2736P62
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26831
PNG
(N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoyleth...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=O)s3)nc2c1
Show InChI InChI=1S/C24H21N5O4S/c1-28(23(33)15-5-3-2-4-6-15)16-7-9-19-18(13-16)26-24(29(19)12-11-21(25)31)27-22(32)20-10-8-17(14-30)34-20/h2-10,13-14H,11-12H2,1H3,(H2,25,31)(H,26,27,32)
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n/an/a 2n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc



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


Bioorg Med Chem Lett 19: 773-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.028
BindingDB Entry DOI: 10.7270/Q2736P62
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26857
PNG
(N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoyleth...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(s3)-c3cncc(c3)C#N)nc2c1
Show InChI InChI=1S/C29H23N7O3S/c1-35(28(39)19-5-3-2-4-6-19)21-7-8-23-22(14-21)33-29(36(23)12-11-26(31)37)34-27(38)25-10-9-24(40-25)20-13-18(15-30)16-32-17-20/h2-10,13-14,16-17H,11-12H2,1H3,(H2,31,37)(H,33,34,38)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc



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


Bioorg Med Chem Lett 19: 773-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.028
BindingDB Entry DOI: 10.7270/Q2736P62
More data for this
Ligand-Target Pair
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