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Compile Data Set for Download or QSAR

Found 195 hits with Last Name = 'jeanfavre' and Initial = 'dd'   
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))
BDBM50274045
PNG
(3-[2-[2-(4-Cyano-phenyl)-2-oxo-ethyl]-5-(2-cyclohe...)
Show SMILES CC(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(CC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C28H30N4O3/c1-18(28(35)21-5-3-2-4-6-21)22-11-12-24-23(15-22)31-27(32(24)14-13-26(30)34)16-25(33)20-9-7-19(17-29)8-10-20/h7-12,15,18,21H,2-6,13-14,16H2,1H3,(H2,30,34)
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n/an/a 3n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274339
PNG
(CHEMBL485607 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(Br)cc3)nc2c1
Show InChI InChI=1S/C25H28BrN5O3/c1-30(24(34)17-5-3-2-4-6-17)19-11-12-21-20(15-19)28-25(31(21)14-13-22(27)32)29-23(33)16-7-9-18(26)10-8-16/h7-12,15,17H,2-6,13-14H2,1H3,(H2,27,32)(H,28,29,33)
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n/an/a 3n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196941
PNG
(CHEMBL246365 | N2-(2-chlorobenzyl)-N4-((3-(aminome...)
Show SMILES NCC1CCCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)C1 |w:6.6,2.1|
Show InChI InChI=1S/C19H25ClN6O2/c20-16-7-2-1-6-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-5-3-4-13(8-14)9-21/h1-2,6-7,12-14H,3-5,8-11,21H2,(H2,22,23,24,25)
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274471
PNG
(CHEMBL485556 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H28N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h7-12,15,19H,2-6,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 4n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274470
PNG
(CHEMBL485555 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C26H28N6O3/c1-31(25(35)18-7-3-2-4-8-18)20-10-11-22-21(15-20)29-26(32(22)13-12-23(28)33)30-24(34)19-9-5-6-17(14-19)16-27/h5-6,9-11,14-15,18H,2-4,7-8,12-13H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 4n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274669
PNG
(CHEMBL485031 | N-(1-(3-(1H-imidazol-1-yl)propyl)-5...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCn3ccnc3)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C29H31N7O2/c1-34(28(38)23-6-3-2-4-7-23)24-12-13-26-25(18-24)32-29(36(26)16-5-15-35-17-14-31-20-35)33-27(37)22-10-8-21(19-30)9-11-22/h8-14,17-18,20,23H,2-7,15-16H2,1H3,(H,32,33,37)
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n/an/a 4n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274340
PNG
(CHEMBL483403 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(Cl)cc3)nc2c1
Show InChI InChI=1S/C25H28ClN5O3/c1-30(24(34)17-5-3-2-4-6-17)19-11-12-21-20(15-19)28-25(31(21)14-13-22(27)32)29-23(33)16-7-9-18(26)10-8-16/h7-12,15,17H,2-6,13-14H2,1H3,(H2,27,32)(H,28,29,33)
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n/an/a 4n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274246
PNG
(CHEMBL485232 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3cccnc3)nc2c1
Show InChI InChI=1S/C24H28N6O3/c1-29(23(33)16-6-3-2-4-7-16)18-9-10-20-19(14-18)27-24(30(20)13-11-21(25)31)28-22(32)17-8-5-12-26-15-17/h5,8-10,12,14-16H,2-4,6-7,11,13H2,1H3,(H2,25,31)(H,27,28,32)
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n/an/a 5n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274671
PNG
(4-cyano-N-(5-(N-methylcyclohexanecarboxamido)-1-(3...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCCN3CCN(C)CC3)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C31H39N7O2/c1-35-17-19-37(20-18-35)15-6-16-38-28-14-13-26(36(2)30(40)25-7-4-3-5-8-25)21-27(28)33-31(38)34-29(39)24-11-9-23(22-32)10-12-24/h9-14,21,25H,3-8,15-20H2,1-2H3,(H,33,34,39)
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n/an/a 5n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274705
PNG
(4-cyano-N-(5-(N-methylcyclohexanecarboxamido)-1-(3...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(=O)N3CCNCC3)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C30H35N7O3/c1-35(29(40)23-5-3-2-4-6-23)24-11-12-26-25(19-24)33-30(34-28(39)22-9-7-21(20-31)8-10-22)37(26)16-13-27(38)36-17-14-32-15-18-36/h7-12,19,23,32H,2-6,13-18H2,1H3,(H,33,34,39)
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n/an/a 5n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196932
PNG
(CHEMBL392642 | N2-(2-(methylthio)benzyl)-N4-((4-(a...)
Show SMILES CSc1ccccc1CNc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O |(25.65,-13.62,;25.64,-12.08,;24.31,-11.32,;22.98,-12.09,;21.64,-11.32,;21.64,-9.78,;22.97,-9.01,;24.3,-9.79,;25.64,-9.02,;26.97,-9.79,;28.31,-9.02,;28.31,-7.47,;29.64,-6.7,;30.97,-7.47,;30.98,-9.02,;32.31,-9.79,;32.32,-11.33,;33.65,-12.09,;33.64,-13.63,;34.97,-14.4,;36.31,-13.63,;37.64,-14.4,;37.64,-15.94,;36.31,-12.09,;34.97,-11.31,;29.64,-9.79,;32.31,-6.69,;33.64,-7.45,;32.3,-5.15,)|
Show InChI InChI=1S/C20H28N6O2S/c1-29-18-5-3-2-4-16(18)12-23-20-24-13-17(26(27)28)19(25-20)22-11-15-8-6-14(10-21)7-9-15/h2-5,13-15H,6-12,21H2,1H3,(H2,22,23,24,25)
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196957
PNG
(CHEMBL246175 | N2-(2-bromobenzyl)-N4-((4-(aminomet...)
Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3Br)ncc2[N+]([O-])=O)CC1 |(5.93,-24.27,;5.93,-22.73,;4.6,-21.95,;3.26,-22.72,;1.93,-21.95,;1.94,-20.42,;.61,-19.65,;.6,-18.11,;-.73,-17.34,;-2.07,-18.11,;-3.4,-17.34,;-4.74,-18.11,;-6.07,-17.34,;-7.41,-18.11,;-8.74,-17.33,;-10.07,-18.1,;-10.07,-19.64,;-8.73,-20.41,;-7.4,-19.64,;-6.07,-20.41,;-3.4,-15.8,;-2.07,-15.03,;-.74,-15.79,;.6,-15.01,;1.93,-15.78,;.59,-13.47,;3.26,-19.63,;4.6,-20.41,)|
Show InChI InChI=1S/C19H25BrN6O2/c20-16-4-2-1-3-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-7-5-13(9-21)6-8-14/h1-4,12-14H,5-11,21H2,(H2,22,23,24,25)
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196961
PNG
(CHEMBL246174 | N2-(2-(trifluoromethylthio)benzyl)-...)
Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3SC(F)(F)F)ncc2[N+]([O-])=O)CC1 |(21.67,-14.36,;21.67,-12.82,;20.34,-12.05,;19,-12.82,;17.68,-12.05,;17.68,-10.51,;16.35,-9.75,;16.35,-8.21,;15.01,-7.44,;13.67,-8.21,;12.34,-7.44,;11,-8.21,;9.67,-7.44,;8.34,-8.21,;7.01,-7.43,;5.67,-8.2,;5.67,-9.74,;7.01,-10.51,;8.34,-9.74,;9.68,-10.51,;9.68,-12.05,;9.67,-13.58,;11.22,-12.05,;8.14,-12.05,;12.34,-5.9,;13.67,-5.12,;15,-5.89,;16.34,-5.11,;17.68,-5.88,;16.33,-3.57,;19.01,-9.73,;20.34,-10.51,)|
Show InChI InChI=1S/C20H25F3N6O2S/c21-20(22,23)32-17-4-2-1-3-15(17)11-26-19-27-12-16(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28)
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274558
PNG
(4-cyano-N-(5-(N-methylcyclohexanecarboxamido)-1-ph...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCc3ccccc3)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C31H31N5O2/c1-35(30(38)25-10-6-3-7-11-25)26-16-17-28-27(20-26)33-31(36(28)19-18-22-8-4-2-5-9-22)34-29(37)24-14-12-23(21-32)13-15-24/h2,4-5,8-9,12-17,20,25H,3,6-7,10-11,18-19H2,1H3,(H,33,34,37)
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n/an/a 6n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196936
PNG
(CHEMBL246386 | N2-(2,5-dichlorobenzyl)-N4-((4-(ami...)
Show SMILES NCC1CCC(CNc2nc(NCc3cc(Cl)ccc3Cl)ncc2[N+]([O-])=O)CC1 |(6.39,-4.5,;6.4,-2.96,;5.07,-2.19,;3.73,-2.95,;2.4,-2.19,;2.41,-.65,;1.07,.12,;1.07,1.66,;-.27,2.42,;-1.6,1.65,;-2.94,2.42,;-4.27,1.65,;-5.6,2.42,;-6.94,1.66,;-8.27,2.43,;-9.6,1.66,;-10.94,2.43,;-9.61,.12,;-8.26,-.65,;-6.94,.12,;-5.6,-.64,;-2.93,3.97,;-1.61,4.74,;-.27,3.97,;1.06,4.75,;2.4,3.99,;1.06,6.29,;3.73,.13,;5.07,-.65,)|
Show InChI InChI=1S/C19H24Cl2N6O2/c20-15-5-6-16(21)14(7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274709
PNG
(CHEMBL458787 | N-(1-(3-amino-3-oxopropyl)-5-(N-eth...)
Show SMILES CCN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C27H30N6O3/c1-2-32(26(36)20-6-4-3-5-7-20)21-12-13-23-22(16-21)30-27(33(23)15-14-24(29)34)31-25(35)19-10-8-18(17-28)9-11-19/h8-13,16,20H,2-7,14-15H2,1H3,(H2,29,34)(H,30,31,35)
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n/an/a 7n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274005
PNG
(CHEMBL516958 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C24H24N6O3/c1-29(23(33)17-3-2-4-17)18-9-10-20-19(13-18)27-24(30(20)12-11-21(26)31)28-22(32)16-7-5-15(14-25)6-8-16/h5-10,13,17H,2-4,11-12H2,1H3,(H2,26,31)(H,27,28,32)
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n/an/a 8n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196978
PNG
(CHEMBL246183 | N2-(2,3-dichlorobenzyl)-N4-((4-(ami...)
Show SMILES NCC1CCC(CNc2nc(NCc3cccc(Cl)c3Cl)ncc2[N+]([O-])=O)CC1 |(21.13,-47,;21.14,-45.46,;19.8,-44.69,;18.47,-45.45,;17.14,-44.68,;17.15,-43.15,;15.81,-42.38,;15.81,-40.84,;14.47,-40.07,;13.14,-40.85,;11.8,-40.08,;10.47,-40.84,;9.13,-40.07,;7.8,-40.84,;6.47,-40.07,;5.14,-40.83,;5.13,-42.38,;6.48,-43.15,;6.48,-44.69,;7.8,-42.38,;9.14,-43.14,;11.8,-38.53,;13.13,-37.76,;14.47,-38.52,;15.8,-37.75,;17.14,-38.51,;15.8,-36.21,;18.47,-42.37,;19.81,-43.14,)|
Show InChI InChI=1S/C19H24Cl2N6O2/c20-15-3-1-2-14(17(15)21)10-24-19-25-11-16(27(28)29)18(26-19)23-9-13-6-4-12(8-22)5-7-13/h1-3,11-13H,4-10,22H2,(H2,23,24,25,26)
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274338
PNG
(CHEMBL483397 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3cccc(Br)c3)nc2c1
Show InChI InChI=1S/C25H28BrN5O3/c1-30(24(34)16-6-3-2-4-7-16)19-10-11-21-20(15-19)28-25(31(21)13-12-22(27)32)29-23(33)17-8-5-9-18(26)14-17/h5,8-11,14-16H,2-4,6-7,12-13H2,1H3,(H2,27,32)(H,28,29,33)
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n/an/a 9n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274631
PNG
(4-cyano-N-(1-(3-(methylamino)-3-oxopropyl)-5-(N-me...)
Show SMILES CNC(=O)CCn1c(NC(=O)c2ccc(cc2)C#N)nc2cc(ccc12)N(C)C(=O)C1CCCCC1
Show InChI InChI=1S/C27H30N6O3/c1-29-24(34)14-15-33-23-13-12-21(32(2)26(36)20-6-4-3-5-7-20)16-22(23)30-27(33)31-25(35)19-10-8-18(17-28)9-11-19/h8-13,16,20H,3-7,14-15H2,1-2H3,(H,29,34)(H,30,31,35)
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n/an/a 9n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274206
PNG
(CHEMBL485565 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccno3)nc2c1
Show InChI InChI=1S/C22H26N6O4/c1-27(21(31)14-5-3-2-4-6-14)15-7-8-17-16(13-15)25-22(28(17)12-10-19(23)29)26-20(30)18-9-11-24-32-18/h7-9,11,13-14H,2-6,10,12H2,1H3,(H2,23,29)(H,25,26,30)
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n/an/a 10n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274247
PNG
(CHEMBL485233 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccco3)nc2c1
Show InChI InChI=1S/C23H27N5O4/c1-27(22(31)15-6-3-2-4-7-15)16-9-10-18-17(14-16)25-23(28(18)12-11-20(24)29)26-21(30)19-8-5-13-32-19/h5,8-10,13-15H,2-4,6-7,11-12H2,1H3,(H2,24,29)(H,25,26,30)
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n/an/a 10n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274341
PNG
(CHEMBL520312 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES COc1cccc(c1)C(=O)Nc1nc2cc(ccc2n1CCC(N)=O)N(C)C(=O)C1CCCCC1
Show InChI InChI=1S/C26H31N5O4/c1-30(25(34)17-7-4-3-5-8-17)19-11-12-22-21(16-19)28-26(31(22)14-13-23(27)32)29-24(33)18-9-6-10-20(15-18)35-2/h6,9-12,15-17H,3-5,7-8,13-14H2,1-2H3,(H2,27,32)(H,28,29,33)
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n/an/a 10n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196959
PNG
(CHEMBL396929 | N2-(2-nitrobenzyl)-N4-((4-(aminomet...)
Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3[N+]([O-])=O)ncc2[N+]([O-])=O)CC1 |(36.8,-26.77,;36.8,-25.23,;35.47,-24.46,;34.13,-25.22,;32.8,-24.45,;32.81,-22.92,;31.48,-22.15,;31.47,-20.61,;30.14,-19.84,;28.8,-20.62,;27.47,-19.85,;26.13,-20.61,;24.8,-19.84,;23.46,-20.61,;22.13,-19.84,;20.8,-20.6,;20.8,-22.15,;22.14,-22.92,;23.47,-22.15,;24.8,-22.91,;24.81,-24.46,;26.14,-22.14,;27.47,-18.3,;28.8,-17.53,;30.13,-18.29,;31.47,-17.52,;32.8,-18.28,;31.46,-15.98,;34.13,-22.14,;35.47,-22.91,)|
Show InChI InChI=1S/C19H25N7O4/c20-9-13-5-7-14(8-6-13)10-21-18-17(26(29)30)12-23-19(24-18)22-11-15-3-1-2-4-16(15)25(27)28/h1-4,12-14H,5-11,20H2,(H2,21,22,23,24)
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274392
PNG
(CHEMBL484940 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc2cc(ccc2n1CCC(N)=O)N(C)C(=O)C1CCCCC1
Show InChI InChI=1S/C26H31N5O4/c1-30(25(34)18-6-4-3-5-7-18)19-10-13-22-21(16-19)28-26(31(22)15-14-23(27)32)29-24(33)17-8-11-20(35-2)12-9-17/h8-13,16,18H,3-7,14-15H2,1-2H3,(H2,27,32)(H,28,29,33)
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n/an/a 12n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196951
PNG
(CHEMBL247979 | N2-(2-(trifluoromethyl)benzyl)-N4-(...)
Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3C(F)(F)F)ncc2[N+]([O-])=O)CC1 |(20.15,-4.22,;20.15,-2.68,;18.82,-1.91,;17.48,-2.67,;16.15,-1.91,;16.16,-.37,;14.82,.4,;14.82,1.94,;13.49,2.7,;12.15,1.93,;10.81,2.7,;9.48,1.93,;8.15,2.7,;6.81,1.94,;5.48,2.71,;4.15,1.94,;4.15,.4,;5.49,-.37,;6.82,.4,;8.15,-.36,;9.48,-1.13,;8.92,.97,;7.39,-1.7,;10.82,4.25,;12.15,5.02,;13.48,4.25,;14.82,5.03,;16.15,4.27,;14.81,6.57,;17.48,.41,;18.82,-.37,)|
Show InChI InChI=1S/C20H25F3N6O2/c21-20(22,23)16-4-2-1-3-15(16)11-26-19-27-12-17(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196987
PNG
(CHEMBL245912 | N2-(2,3-dimethylbenzyl)-N4-((4-(ami...)
Show SMILES Cc1cccc(CNc2ncc(c(NCC3CCC(CN)CC3)n2)[N+]([O-])=O)c1C |(20.87,-.91,;20.86,.63,;19.52,1.4,;19.52,2.95,;20.86,3.71,;22.19,2.94,;23.52,3.71,;24.86,2.94,;26.19,3.71,;26.19,5.25,;27.52,6.02,;28.86,5.26,;28.86,3.71,;30.2,2.94,;30.2,1.4,;31.53,.63,;31.53,-.9,;32.86,-1.67,;34.19,-.91,;35.53,-1.68,;35.52,-3.22,;34.2,.64,;32.86,1.41,;27.53,2.93,;30.19,6.03,;31.53,5.27,;30.19,7.58,;22.19,1.41,;23.53,.64,)|
Show InChI InChI=1S/C21H30N6O2/c1-14-4-3-5-18(15(14)2)12-24-21-25-13-19(27(28)29)20(26-21)23-11-17-8-6-16(10-22)7-9-17/h3-5,13,16-17H,6-12,22H2,1-2H3,(H2,23,24,25,26)
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274632
PNG
(4-cyano-N-(1-(3-(dimethylamino)-3-oxopropyl)-5-(N-...)
Show SMILES CN(C)C(=O)CCn1c(NC(=O)c2ccc(cc2)C#N)nc2cc(ccc12)N(C)C(=O)C1CCCCC1
Show InChI InChI=1S/C28H32N6O3/c1-32(2)25(35)15-16-34-24-14-13-22(33(3)27(37)21-7-5-4-6-8-21)17-23(24)30-28(34)31-26(36)20-11-9-19(18-29)10-12-20/h9-14,17,21H,4-8,15-16H2,1-3H3,(H,30,31,36)
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n/an/a 14n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196991
PNG
(CHEMBL245977 | N2-(2-(difluoromethyl)benzyl)-N4-((...)
Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3C(F)F)ncc2[N+]([O-])=O)CC1 |(5.34,-13.55,;5.35,-12.01,;4.02,-11.23,;2.68,-12,;1.35,-11.23,;1.36,-9.7,;.02,-8.93,;.02,-7.39,;-1.32,-6.62,;-2.65,-7.39,;-3.99,-6.62,;-5.32,-7.39,;-6.65,-6.62,;-7.99,-7.39,;-9.32,-6.61,;-10.65,-7.38,;-10.66,-8.92,;-9.31,-9.69,;-7.99,-8.92,;-6.65,-9.69,;-6.65,-11.23,;-5.32,-8.92,;-3.98,-5.08,;-2.66,-4.31,;-1.32,-5.07,;.01,-4.29,;1.35,-5.06,;.01,-2.75,;2.68,-8.92,;4.02,-9.69,)|
Show InChI InChI=1S/C20H26F2N6O2/c21-18(22)16-4-2-1-3-15(16)11-25-20-26-12-17(28(29)30)19(27-20)24-10-14-7-5-13(9-23)6-8-14/h1-4,12-14,18H,5-11,23H2,(H2,24,25,26,27)
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274249
PNG
(CHEMBL519698 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccccc3)nc2c1
Show InChI InChI=1S/C25H29N5O3/c1-29(24(33)18-10-6-3-7-11-18)19-12-13-21-20(16-19)27-25(30(21)15-14-22(26)31)28-23(32)17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,18H,3,6-7,10-11,14-15H2,1H3,(H2,26,31)(H,27,28,32)
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n/an/a 16n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274629
PNG
(4-cyano-N-(1-(3-methoxypropyl)-5-(N-methylcyclohex...)
Show SMILES COCCCn1c(NC(=O)c2ccc(cc2)C#N)nc2cc(ccc12)N(C)C(=O)C1CCCCC1
Show InChI InChI=1S/C27H31N5O3/c1-31(26(34)21-7-4-3-5-8-21)22-13-14-24-23(17-22)29-27(32(24)15-6-16-35-2)30-25(33)20-11-9-19(18-28)10-12-20/h9-14,17,21H,3-8,15-16H2,1-2H3,(H,29,30,33)
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n/an/a 16n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274555
PNG
(CHEMBL484390 | N-(1-butyl-5-(N-methylcyclohexaneca...)
Show SMILES CCCCn1c(NC(=O)c2ccc(cc2)C#N)nc2cc(ccc12)N(C)C(=O)C1CCCCC1
Show InChI InChI=1S/C27H31N5O2/c1-3-4-16-32-24-15-14-22(31(2)26(34)21-8-6-5-7-9-21)17-23(24)29-27(32)30-25(33)20-12-10-19(18-28)11-13-20/h10-15,17,21H,3-9,16H2,1-2H3,(H,29,30,33)
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n/an/a 16n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196952
PNG
(CHEMBL395690 | N2-(2-methoxybenzyl)-N4-((4-(aminom...)
Show SMILES COc1ccccc1CNc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O |(25.24,-35.25,;25.23,-33.71,;23.9,-32.95,;22.57,-33.72,;21.23,-32.95,;21.23,-31.41,;22.56,-30.64,;23.89,-31.42,;25.23,-30.65,;26.56,-31.42,;27.89,-30.65,;27.9,-29.1,;29.23,-28.33,;30.56,-29.1,;30.57,-30.65,;31.9,-31.42,;31.9,-32.96,;33.24,-33.72,;33.23,-35.26,;34.56,-36.03,;35.9,-35.26,;37.23,-36.03,;37.23,-37.57,;35.9,-33.72,;34.56,-32.94,;29.23,-31.42,;31.9,-28.32,;33.23,-29.08,;31.89,-26.78,)|
Show InChI InChI=1S/C20H28N6O3/c1-29-18-5-3-2-4-16(18)12-23-20-24-13-17(26(27)28)19(25-20)22-11-15-8-6-14(10-21)7-9-15/h2-5,13-15H,6-12,21H2,1H3,(H2,22,23,24,25)
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n/an/a 17n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196958
PNG
(CHEMBL246159 | N2-(2-chlorobenzyl)-N4-(((1s,4s)-4-...)
Show SMILES NC[C@H]1CC[C@@H](CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)CC1 |wU:5.5,2.1,(4.42,-27.37,;4.42,-25.83,;3.09,-25.06,;1.75,-25.82,;.43,-25.05,;.43,-23.52,;-.9,-22.75,;-.91,-21.21,;-2.24,-20.44,;-3.58,-21.22,;-4.91,-20.44,;-6.25,-21.21,;-7.58,-20.44,;-8.91,-21.21,;-10.25,-20.44,;-11.58,-21.2,;-11.6,-22.75,;-10.24,-23.52,;-8.91,-22.74,;-7.58,-23.51,;-4.91,-18.9,;-3.58,-18.13,;-2.25,-18.89,;-.91,-18.12,;.43,-18.88,;-.92,-16.58,;1.76,-22.74,;3.09,-23.51,)|
Show InChI InChI=1S/C19H25ClN6O2/c20-16-4-2-1-3-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-7-5-13(9-21)6-8-14/h1-4,12-14H,5-11,21H2,(H2,22,23,24,25)/t13-,14+
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n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196972
PNG
(CHEMBL248183 | N2-(2-(trifluoromethoxy)benzyl)-N4-...)
Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+]([O-])=O)CC1 |(34.71,-3.87,;34.71,-2.33,;33.38,-1.56,;32.04,-2.32,;30.71,-1.56,;30.72,-.02,;29.38,.75,;29.38,2.29,;28.05,3.05,;26.71,2.28,;25.37,3.05,;24.04,2.28,;22.71,3.05,;21.37,2.29,;20.04,3.06,;18.71,2.29,;18.71,.75,;20.05,-.02,;21.38,.75,;22.71,-.01,;22.72,-1.55,;22.7,-3.09,;24.26,-1.56,;21.18,-1.56,;25.38,4.6,;26.7,5.37,;28.04,4.6,;29.38,5.38,;30.71,4.62,;29.37,6.92,;32.04,.76,;33.38,-.02,)|
Show InChI InChI=1S/C20H25F3N6O3/c21-20(22,23)32-17-4-2-1-3-15(17)11-26-19-27-12-16(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28)
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n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274706
PNG
(4-cyano-N-(5-(N-methylcyclohexanecarboxamido)-1-(3...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(=O)N3CCN(C)CC3)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C31H37N7O3/c1-35-16-18-37(19-17-35)28(39)14-15-38-27-13-12-25(36(2)30(41)24-6-4-3-5-7-24)20-26(27)33-31(38)34-29(40)23-10-8-22(21-32)9-11-23/h8-13,20,24H,3-7,14-19H2,1-2H3,(H,33,34,40)
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n/an/a 18n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26813
PNG
(CHEMBL460824 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
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n/an/a 20n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196975
PNG
(CHEMBL245783 | N2-(2,3-difluorobenzyl)-N4-((4-(ami...)
Show SMILES NCC1CCC(CNc2nc(NCc3cccc(F)c3F)ncc2[N+]([O-])=O)CC1 |(5.69,-35.63,;5.7,-34.09,;4.37,-33.32,;3.03,-34.08,;1.7,-33.31,;1.71,-31.78,;.37,-31.01,;.37,-29.47,;-.97,-28.7,;-2.3,-29.48,;-3.64,-28.7,;-4.97,-29.47,;-6.3,-28.7,;-7.64,-29.47,;-8.97,-28.7,;-10.3,-29.46,;-10.31,-31.01,;-8.96,-31.78,;-8.96,-33.32,;-7.64,-31,;-6.3,-31.77,;-3.63,-27.16,;-2.31,-26.39,;-.97,-27.15,;.36,-26.38,;1.7,-27.14,;.36,-24.84,;3.03,-31,;4.37,-31.77,)|
Show InChI InChI=1S/C19H24F2N6O2/c20-15-3-1-2-14(17(15)21)10-24-19-25-11-16(27(28)29)18(26-19)23-9-13-6-4-12(8-22)5-7-13/h1-3,11-13H,4-10,22H2,(H2,23,24,25,26)
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n/an/a 22n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274248
PNG
(CHEMBL485402 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccncc3)nc2c1
Show InChI InChI=1S/C24H28N6O3/c1-29(23(33)17-5-3-2-4-6-17)18-7-8-20-19(15-18)27-24(30(20)14-11-21(25)31)28-22(32)16-9-12-26-13-10-16/h7-10,12-13,15,17H,2-6,11,14H2,1H3,(H2,25,31)(H,27,28,32)
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n/an/a 25n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196990
PNG
(CHEMBL246184 | N2-(2,4-dichlorobenzyl)-N4-((4-(ami...)
Show SMILES NCC1CCC(CNc2nc(NCc3ccc(Cl)cc3Cl)ncc2[N+]([O-])=O)CC1 |(38.9,-46.88,;38.9,-45.34,;37.57,-44.56,;36.23,-45.33,;34.9,-44.56,;34.91,-43.03,;33.58,-42.26,;33.57,-40.72,;32.24,-39.95,;30.9,-40.72,;29.57,-39.95,;28.23,-40.72,;26.9,-39.95,;25.56,-40.72,;24.23,-39.94,;22.9,-40.71,;22.9,-42.25,;21.56,-43.02,;24.24,-43.02,;25.57,-42.25,;26.9,-43.02,;29.57,-38.41,;30.9,-37.64,;32.23,-38.4,;33.57,-37.62,;34.9,-38.39,;33.56,-36.08,;36.23,-42.24,;37.57,-43.02,)|
Show InChI InChI=1S/C19H24Cl2N6O2/c20-15-6-5-14(16(21)7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26)
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n/an/a 27n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196982
PNG
(CHEMBL395691 | N2-(2-chlorobenzyl)-N4-(((1r,4r)-4-...)
Show SMILES NC[C@H]1CC[C@H](CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)CC1 |wU:5.5,wD:2.1,(19.68,-26.91,;19.68,-25.37,;18.35,-24.6,;18.35,-23.05,;17.02,-22.28,;15.69,-23.06,;14.36,-22.29,;14.35,-20.75,;13.02,-19.98,;11.68,-20.76,;10.35,-19.99,;9.01,-20.75,;7.68,-19.98,;6.35,-20.75,;5.01,-19.98,;3.68,-20.74,;3.68,-22.29,;5.02,-23.06,;6.35,-22.29,;7.68,-23.05,;10.35,-18.44,;11.68,-17.67,;13.01,-18.43,;14.35,-17.66,;15.69,-18.42,;14.34,-16.12,;15.69,-24.59,;17.01,-25.36,)|
Show InChI InChI=1S/C19H25ClN6O2/c20-16-4-2-1-3-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-7-5-13(9-21)6-8-14/h1-4,12-14H,5-11,21H2,(H2,22,23,24,25)/t13-,14-
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n/an/a 29n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196980
PNG
(CHEMBL247572 | N4-((4-(aminomethyl)cyclohexyl)meth...)
Show SMILES NCC1CCC(CNc2nc(NC3Cc4ccccc4C3)ncc2[N+]([O-])=O)CC1 |(5.74,-49.23,;5.75,-47.69,;4.41,-46.92,;3.08,-47.68,;1.75,-46.92,;1.75,-45.38,;.41,-44.61,;.41,-43.07,;-.93,-42.31,;-2.26,-43.08,;-3.6,-42.31,;-4.93,-43.08,;-6.27,-42.31,;-6.43,-40.78,;-7.94,-40.46,;-8.71,-39.14,;-10.24,-39.15,;-11,-40.49,;-10.22,-41.8,;-8.7,-41.79,;-7.67,-42.93,;-3.6,-40.76,;-2.27,-39.99,;-.93,-40.76,;.4,-39.98,;1.74,-40.74,;.4,-38.44,;3.08,-44.6,;4.41,-45.38,)|
Show InChI InChI=1S/C21H28N6O2/c22-11-14-5-7-15(8-6-14)12-23-20-19(27(28)29)13-24-21(26-20)25-18-9-16-3-1-2-4-17(16)10-18/h1-4,13-15,18H,5-12,22H2,(H2,23,24,25,26)
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n/an/a 31n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196948
PNG
(CHEMBL428751 | N*4*-(4-aminomethyl-cyclohexylmethy...)
Show SMILES Cc1ccccc1CNc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O |(26.51,-43.74,;25.18,-42.97,;23.85,-43.75,;22.51,-42.98,;22.51,-41.43,;23.84,-40.67,;25.18,-41.44,;26.51,-40.67,;27.84,-41.44,;29.18,-40.67,;29.18,-39.13,;30.51,-38.36,;31.84,-39.12,;31.85,-40.67,;33.18,-41.44,;33.19,-42.98,;34.52,-43.75,;34.52,-45.28,;35.84,-46.05,;37.18,-45.29,;38.51,-46.06,;38.51,-47.6,;37.18,-43.74,;35.85,-42.97,;30.51,-41.45,;33.18,-38.35,;34.52,-39.11,;33.17,-36.81,)|
Show InChI InChI=1S/C20H28N6O2/c1-14-4-2-3-5-17(14)12-23-20-24-13-18(26(27)28)19(25-20)22-11-16-8-6-15(10-21)7-9-16/h2-5,13,15-16H,6-12,21H2,1H3,(H2,22,23,24,25)
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n/an/a 34n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196956
PNG
(CHEMBL396370 | N2-(2,5-difluorobenzyl)-N4-((4-(ami...)
Show SMILES NCC1CCC(CNc2nc(NCc3cc(F)ccc3F)ncc2[N+]([O-])=O)CC1 |(39.3,-37.78,;39.31,-36.24,;37.97,-35.47,;36.64,-36.24,;35.31,-35.47,;35.31,-33.93,;33.98,-33.17,;33.98,-31.63,;32.64,-30.86,;31.31,-31.63,;29.97,-30.86,;28.64,-31.63,;27.3,-30.86,;25.97,-31.63,;24.64,-30.85,;23.3,-31.62,;21.97,-30.85,;23.3,-33.16,;24.64,-33.93,;25.97,-33.16,;27.31,-33.92,;29.97,-29.31,;31.3,-28.54,;32.64,-29.31,;33.97,-28.53,;35.31,-29.29,;33.97,-26.99,;36.64,-33.15,;37.98,-33.93,)|
Show InChI InChI=1S/C19H24F2N6O2/c20-15-5-6-16(21)14(7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26)
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n/an/a 35n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274395
PNG
(CHEMBL521468 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C)cc3)nc2c1
Show InChI InChI=1S/C26H31N5O3/c1-17-8-10-18(11-9-17)24(33)29-26-28-21-16-20(12-13-22(21)31(26)15-14-23(27)32)30(2)25(34)19-6-4-3-5-7-19/h8-13,16,19H,3-7,14-15H2,1-2H3,(H2,27,32)(H,28,29,33)
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n/an/a 35n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274557
PNG
(4-cyano-N-(1-isopropyl-5-(N-methylcyclohexanecarbo...)
Show SMILES CC(C)n1c(NC(=O)c2ccc(cc2)C#N)nc2cc(ccc12)N(C)C(=O)C1CCCCC1
Show InChI InChI=1S/C26H29N5O2/c1-17(2)31-23-14-13-21(30(3)25(33)20-7-5-4-6-8-20)15-22(23)28-26(31)29-24(32)19-11-9-18(16-27)10-12-19/h9-15,17,20H,4-8H2,1-3H3,(H,28,29,32)
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n/an/a 35n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196973
PNG
(CHEMBL438669 | N*4*-(4-aminomethyl-cyclohexylmethy...)
Show SMILES Cc1cccc(CNc2ncc(c(NCC3CCC(CN)CC3)n2)[N+]([O-])=O)c1 |(-9.6,-1.63,;-9.6,-.09,;-10.94,.68,;-10.94,2.22,;-9.61,2.99,;-8.28,2.22,;-6.94,2.98,;-5.61,2.21,;-4.27,2.98,;-4.27,4.53,;-2.94,5.3,;-1.61,4.53,;-1.6,2.98,;-.27,2.22,;-.27,.68,;1.07,-.09,;1.06,-1.63,;2.39,-2.39,;3.73,-1.63,;5.06,-2.4,;5.06,-3.94,;3.73,-.09,;2.39,.69,;-2.94,2.21,;-.27,5.31,;1.06,4.55,;-.28,6.85,;-8.27,.68,)|
Show InChI InChI=1S/C20H28N6O2/c1-14-3-2-4-17(9-14)12-23-20-24-13-18(26(27)28)19(25-20)22-11-16-7-5-15(10-21)6-8-16/h2-4,9,13,15-16H,5-8,10-12,21H2,1H3,(H2,22,23,24,25)
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n/an/a 39n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196954
PNG
(CHEMBL246177 | N*4*-(4-aminomethyl-cyclohexylmethy...)
Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3-c3ccccc3)ncc2[N+]([O-])=O)CC1 |(22.64,-27.42,;22.65,-25.88,;21.31,-25.1,;19.98,-25.87,;18.65,-25.1,;18.65,-23.57,;17.32,-22.8,;17.32,-21.26,;15.98,-20.49,;14.65,-21.26,;13.31,-20.49,;11.98,-21.26,;10.64,-20.49,;9.31,-21.26,;9.31,-22.79,;7.98,-23.56,;6.64,-22.79,;6.64,-21.25,;7.98,-20.48,;7.98,-18.94,;9.32,-18.18,;9.32,-16.64,;7.99,-15.87,;6.65,-16.64,;6.65,-18.18,;13.31,-18.95,;14.64,-18.18,;15.98,-18.94,;17.31,-18.16,;18.65,-18.93,;17.31,-16.62,;19.98,-22.78,;21.32,-23.56,)|
Show InChI InChI=1S/C25H30N6O2/c26-14-18-10-12-19(13-11-18)15-27-24-23(31(32)33)17-29-25(30-24)28-16-21-8-4-5-9-22(21)20-6-2-1-3-7-20/h1-9,17-19H,10-16,26H2,(H2,27,28,29,30)
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n/an/a 39n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274205
PNG
(CHEMBL485564 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)C1CCCCC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H27N5O3S/c1-27(22(31)15-6-3-2-4-7-15)16-9-10-18-17(14-16)25-23(28(18)12-11-20(24)29)26-21(30)19-8-5-13-32-19/h5,8-10,13-15H,2-4,6-7,11-12H2,1H3,(H2,24,29)(H,25,26,30)
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n/an/a 40n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of ITK by DELFIA assay


Bioorg Med Chem Lett 18: 5545-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.015
BindingDB Entry DOI: 10.7270/Q2M32VMD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50196935
PNG
(CHEMBL246182 | N2-(2,6-difluorobenzyl)-N4-((4-(ami...)
Show SMILES NCC1CCC(CNc2nc(NCc3c(F)cccc3F)ncc2[N+]([O-])=O)CC1 |(5.39,-47.23,;5.39,-45.69,;4.06,-44.92,;2.73,-45.69,;1.4,-44.92,;1.4,-43.38,;.07,-42.62,;.07,-41.08,;-1.27,-40.31,;-2.61,-41.08,;-3.94,-40.31,;-5.27,-41.08,;-6.61,-40.31,;-7.94,-41.08,;-7.94,-42.61,;-6.6,-43.37,;-9.27,-43.38,;-10.61,-42.61,;-10.61,-41.07,;-9.27,-40.3,;-9.27,-38.76,;-3.94,-38.76,;-2.61,-37.99,;-1.27,-38.76,;.06,-37.98,;1.4,-38.74,;.05,-36.44,;2.73,-42.6,;4.06,-43.38,)|
Show InChI InChI=1S/C19H24F2N6O2/c20-15-2-1-3-16(21)14(15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-6-4-12(8-22)5-7-13/h1-3,11-13H,4-10,22H2,(H2,23,24,25,26)
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n/an/a 42n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta by FP assay


Bioorg Med Chem Lett 17: 225-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.056
BindingDB Entry DOI: 10.7270/Q2PC3211
More data for this
Ligand-Target Pair
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