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Compile Data Set for Download or QSAR

Found 524 hits with Last Name = 'winters' and Initial = 'm'   
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
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50146461
PNG
(CHEMBL3765807)
Show SMILES Cl.NOCc1cccc(Cl)c1
Show InChI InChI=1S/C7H8ClNO.ClH/c8-7-3-1-2-6(4-7)5-10-9;/h1-4H,5,9H2;1H
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154n/an/an/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by Michaelis-Menton...


Eur J Med Chem 108: 564-76 (2016)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50146460
PNG
(CHEMBL3763688)
Show SMILES Cl.NOCc1ccc(I)cc1
Show InChI InChI=1S/C7H8INO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
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164n/an/an/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by Michaelis-Menton...


Eur J Med Chem 108: 564-76 (2016)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50012008
PNG
(CHEMBL3263286)
Show SMILES [H][C@@]12C[C@H](C[C@@]1(CCO2)C(=O)N1COc2ccc(cc2C1)C(F)(F)F)N1CCC(CC1)c1cccc(c1)C(=O)NC |r|
Show InChI InChI=1S/C30H34F3N3O4/c1-34-27(37)21-4-2-3-20(13-21)19-7-10-35(11-8-19)24-15-26-29(16-24,9-12-39-26)28(38)36-17-22-14-23(30(31,32)33)5-6-25(22)40-18-36/h2-6,13-14,19,24,26H,7-12,15-18H2,1H3,(H,34,37)/t24-,26-,29-/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50012003
PNG
(CHEMBL3263282)
Show SMILES [H][C@@]12C[C@H](C[C@@]1(CCO2)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C28H32F3N3O2/c29-28(30,31)22-14-21-18-34(12-8-24(21)32-17-22)26(35)27-9-13-36-25(27)15-23(16-27)33-10-6-20(7-11-33)19-4-2-1-3-5-19/h1-5,14,17,20,23,25H,6-13,15-16,18H2/t23-,25-,27-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011988
PNG
(CHEMBL3263270)
Show SMILES [H][C@@]12C[C@H](C[C@@]1(CCO2)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F)NC1CCOCC1OC |r|
Show InChI InChI=1S/C24H31F3N2O4/c1-31-20-14-32-8-5-19(20)28-18-11-21-23(12-18,6-9-33-21)22(30)29-7-4-15-2-3-17(24(25,26)27)10-16(15)13-29/h2-3,10,18-21,28H,4-9,11-14H2,1H3/t18-,19?,20?,21-,23-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274627
PNG
(CHEMBL483581 | N-[1-(2-carbamoylethyl)-2-[(4-cyano...)
Show SMILES CN(C(=O)c1ccc(F)cc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H21FN6O3/c1-32(25(36)18-6-8-19(27)9-7-18)20-10-11-22-21(14-20)30-26(33(22)13-12-23(29)34)31-24(35)17-4-2-16(15-28)3-5-17/h2-11,14H,12-13H2,1H3,(H2,29,34)(H,30,31,35)
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n/an/a 2n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM130511
PNG
(US8822460, 7 | US8822460, 9)
Show SMILES COC1COCCC1NC1CC2OCCC2(C1)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C24H31F3N2O4/c1-31-20-14-32-8-5-19(20)28-18-11-21-23(12-18,6-9-33-21)22(30)29-7-4-15-2-3-17(24(25,26)27)10-16(15)13-29/h2-3,10,18-21,28H,4-9,11-14H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations...


US Patent US8822460 (2014)


BindingDB Entry DOI: 10.7270/Q208641R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50275692
PNG
(CHEMBL528989 | N-(1-(3-methoxypropyl)-5-((phenylam...)
Show SMILES COCCCn1c(NC(=O)c2ccno2)nc2cc(CNc3ccccc3)ccc12
Show InChI InChI=1S/C22H23N5O3/c1-29-13-5-12-27-19-9-8-16(15-23-17-6-3-2-4-7-17)14-18(19)25-22(27)26-21(28)20-10-11-24-30-20/h2-4,6-11,14,23H,5,12-13,15H2,1H3,(H,25,26,28)
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n/an/a 3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) by DELPHIA assay


Bioorg Med Chem Lett 18: 5541-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.016
BindingDB Entry DOI: 10.7270/Q2ZC82PX
More data for this
Ligand-Target Pair
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))
BDBM26811
PNG
(CHEMBL485202 | N-[2-benzamido-1-(2-carbamoylethyl)...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccccc3)nc2c1
Show InChI InChI=1S/C25H23N5O3/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/h2-13,16H,14-15H2,1H3,(H2,26,31)(H,27,28,32)
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n/an/a 3n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
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
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM130512
PNG
(US8822460, 8)
Show SMILES FC(F)(F)c1ccc2CCN(Cc2c1)C(=O)C12CCOC1CC(C2)NC1CCOCC1
Show InChI InChI=1S/C23H29F3N2O3/c24-23(25,26)17-2-1-15-3-7-28(14-16(15)11-17)21(29)22-6-10-31-20(22)12-19(13-22)27-18-4-8-30-9-5-18/h1-2,11,18-20,27H,3-10,12-14H2
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n/an/a 3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations...


US Patent US8822460 (2014)


BindingDB Entry DOI: 10.7270/Q208641R
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 3n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
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
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011821
PNG
(CHEMBL3263256)
Show SMILES [H][C@@]12C[C@H](C[C@@]1(CC(CC)O2)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)NC1CCOCC1OC |r|
Show InChI InChI=1S/C25H34F3N3O4/c1-3-18-11-24(10-17(9-22(24)35-18)30-20-5-7-34-14-21(20)33-2)23(32)31-6-4-19-15(13-31)8-16(12-29-19)25(26,27)28/h8,12,17-18,20-22,30H,3-7,9-11,13-14H2,1-2H3/t17-,18?,20?,21?,22-,24+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
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))
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 recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236304
PNG
(1-(2-(5-bromo-2-(4-fluorophenyl)-1H-indol-3-yl)eth...)
Show SMILES Fc1ccc(cc1)-c1[nH]c2ccc(Br)cc2c1CCNC(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H19BrFN3O3S/c24-16-8-11-21-20(14-16)19(22(27-21)15-6-9-17(25)10-7-15)12-13-26-23(29)28-32(30,31)18-4-2-1-3-5-18/h1-11,14,27H,12-13H2,(H2,26,28,29)
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned CXCR2 by calcium flux FLIPR assay


Bioorg Med Chem Lett 18: 1926-30 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.127
BindingDB Entry DOI: 10.7270/Q20P10V3
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))
BDBM50274668
PNG
(CHEMBL485030 | N-(1-(3-amino-3-oxopropyl)-2-(4-cya...)
Show SMILES CN(C(=O)c1cccnc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C25H21N7O3/c1-31(24(35)18-3-2-11-28-15-18)19-8-9-21-20(13-19)29-25(32(21)12-10-22(27)33)30-23(34)17-6-4-16(14-26)5-7-17/h2-9,11,13,15H,10,12H2,1H3,(H2,27,33)(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 recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM130515
PNG
(US8822460, 11)
Show SMILES CCC1CC2(CC(CC2O1)NC1CCOCC1OC)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C25H34F3N3O4/c1-3-18-11-24(10-17(9-22(24)35-18)30-20-5-7-34-14-21(20)33-2)23(32)31-6-4-19-15(13-31)8-16(12-29-19)25(26,27)28/h8,12,17-18,20-22,30H,3-7,9-11,13-14H2,1-2H3
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n/an/a 4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations...


US Patent US8822460 (2014)


BindingDB Entry DOI: 10.7270/Q208641R
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))
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
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
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236292
PNG
(4-[5-cyano-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(di...)
Show SMILES CN(C)S(=O)(=O)NC(=O)CCCc1c([nH]c2ccc(cc12)C#N)-c1ccc(F)cc1
Show InChI InChI=1S/C21H21FN4O3S/c1-26(2)30(28,29)25-20(27)5-3-4-17-18-12-14(13-23)6-11-19(18)24-21(17)15-7-9-16(22)10-8-15/h6-12,24H,3-5H2,1-2H3,(H,25,27)
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n/an/a 5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned CXCR2 by calcium flux FLIPR assay


Bioorg Med Chem Lett 18: 1926-30 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.127
BindingDB Entry DOI: 10.7270/Q20P10V3
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50275651
PNG
(CHEMBL487357 | N-(5-((cyclohexyl(methyl)amino)meth...)
Show SMILES COCCCn1c(NC(=O)c2cccnc2)nc2cc(CN(C)C3CCCCC3)ccc12
Show InChI InChI=1S/C25H33N5O2/c1-29(21-9-4-3-5-10-21)18-19-11-12-23-22(16-19)27-25(30(23)14-7-15-32-2)28-24(31)20-8-6-13-26-17-20/h6,8,11-13,16-17,21H,3-5,7,9-10,14-15,18H2,1-2H3,(H,27,28,31)
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n/an/a 6n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) by DELPHIA assay


Bioorg Med Chem Lett 18: 5541-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.016
BindingDB Entry DOI: 10.7270/Q2ZC82PX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26812
PNG
(CHEMBL485203 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(Cl)cc3)nc2c1
Show InChI InChI=1S/C25H22ClN5O3/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/h2-12,15H,13-14H2,1H3,(H2,27,32)(H,28,29,33)
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n/an/a 6n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011986
PNG
(CHEMBL3263268)
Show SMILES [H][C@]1(C[C@@]2([H])OCC[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)N[C@H]1CCOC[C@H]1OC |r|
Show InChI InChI=1S/C23H30F3N3O4/c1-31-19-13-32-6-3-18(19)28-16-9-20-22(10-16,4-7-33-20)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3/t16-,18+,19-,20-,22-/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011990
PNG
(CHEMBL3263272)
Show SMILES [H][C@@]12C[C@H](C[C@@]1(CCO2)C(=O)N1COc2ccc(cc2C1)C(F)(F)F)N[C@@]1([H])CCOC[C@H]1OC |r|
Show InChI InChI=1S/C23H29F3N2O5/c1-30-19-12-31-6-4-17(19)27-16-9-20-22(10-16,5-7-32-20)21(29)28-11-14-8-15(23(24,25)26)2-3-18(14)33-13-28/h2-3,8,16-17,19-20,27H,4-7,9-13H2,1H3/t16-,17+,19-,20-,22-/m1/s1
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n/an/a 6.60n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274666
PNG
(CHEMBL485626 | N-[1-(2-carbamoylethyl)-2-[(4-cyano...)
Show SMILES COc1ccc(cc1)C(=O)N(C)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C27H24N6O4/c1-32(26(36)19-7-10-21(37-2)11-8-19)20-9-12-23-22(15-20)30-27(33(23)14-13-24(29)34)31-25(35)18-5-3-17(16-28)4-6-18/h3-12,15H,13-14H2,1-2H3,(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 recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274001
PNG
(CHEMBL462301 | N-[5-(Benzoyl-ethyl-amino)-1-(2-car...)
Show SMILES CCN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C27H24N6O3/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/h3-13,16H,2,14-15H2,1H3,(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 recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM130505
PNG
(US8822460, 1 | US8822460, 2 | US8822460, 3 | US882...)
Show SMILES COC1COCCC1NC1CC2OCCC2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C23H30F3N3O4/c1-31-19-13-32-6-3-18(19)28-16-9-20-22(10-16,4-7-33-20)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations...


US Patent US8822460 (2014)


BindingDB Entry DOI: 10.7270/Q208641R
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 SYK


(Homo sapiens (Human))
BDBM50126413
PNG
(CHEMBL287478 | N*1*-[7-(4-Morpholin-4-yl-phenyl)-[...)
Show SMILES NCCCNc1nc(cc2ncccc12)-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C21H25N5O/c22-8-2-10-24-21-18-3-1-9-23-20(18)15-19(25-21)16-4-6-17(7-5-16)26-11-13-27-14-12-26/h1,3-7,9,15H,2,8,10-14,22H2,(H,24,25)
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against spleen tyrosine kinase (SYK)


Bioorg Med Chem Lett 13: 1415-8 (2003)


BindingDB Entry DOI: 10.7270/Q2MC8ZCJ
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26830
PNG
(CHEMBL457706 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(s3)C#N)nc2c1
Show InChI InChI=1S/C24H20N6O3S/c1-29(23(33)15-5-3-2-4-6-15)16-7-9-19-18(13-16)27-24(30(19)12-11-21(26)31)28-22(32)20-10-8-17(14-25)34-20/h2-10,13H,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 recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274154
PNG
(CHEMBL519033 | N-(1-(3-amino-3-oxopropyl)-5-(4,4-d...)
Show SMILES CN(C(=O)C1CCC(F)(F)CC1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C26H26F2N6O3/c1-33(24(37)18-8-11-26(27,28)12-9-18)19-6-7-21-20(14-19)31-25(34(21)13-10-22(30)35)32-23(36)17-4-2-16(15-29)3-5-17/h2-7,14,18H,8-13H2,1H3,(H2,30,35)(H,31,32,36)
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n/an/a 8n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011987
PNG
(CHEMBL3263269)
Show SMILES [H][C@]1(C[C@@]2([H])OCC[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)N[C@@H]1CCOC[C@@H]1OC |r|
Show InChI InChI=1S/C23H30F3N3O4/c1-31-19-13-32-6-3-18(19)28-16-9-20-22(10-16,4-7-33-20)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3/t16-,18-,19+,20-,22-/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 expressed in THP1 cells assessed as inhibition of MCP-1 induced chemotaxis


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
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
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM130511
PNG
(US8822460, 7 | US8822460, 9)
Show SMILES COC1COCCC1NC1CC2OCCC2(C1)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C24H31F3N2O4/c1-31-20-14-32-8-5-19(20)28-18-11-21-23(12-18,6-9-33-21)22(30)29-7-4-15-2-3-17(24(25,26)27)10-16(15)13-29/h2-3,10,18-21,28H,4-9,11-14H2,1H3
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n/an/a 9n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations...


US Patent US8822460 (2014)


BindingDB Entry DOI: 10.7270/Q208641R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26827
PNG
(CHEMBL458796 | N-[(2E)-5-[benzene(methyl)amido]-1-...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccno3)nc2c1
Show InChI InChI=1S/C22H20N6O4/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/h2-9,11,13H,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 recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274665
PNG
(CHEMBL484945 | N-[1-(2-carbamoylethyl)-2-[(4-cyano...)
Show SMILES CN(C(=O)c1ccc(C)cc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1
Show InChI InChI=1S/C27H24N6O3/c1-17-3-7-20(8-4-17)26(36)32(2)21-11-12-23-22(15-21)30-27(33(23)14-13-24(29)34)31-25(35)19-9-5-18(16-28)6-10-19/h3-12,15H,13-14H2,1-2H3,(H2,29,34)(H,30,31,35)
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n/an/a 10n/an/an/an/an/an/a



Johnson & Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50274000
PNG
(CHEMBL460389 | N-(1-(3-amino-3-oxopropyl)-5-(N-met...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccoc3)nc2c1
Show InChI InChI=1S/C23H21N5O4/c1-27(22(31)15-5-3-2-4-6-15)17-7-8-19-18(13-17)25-23(28(19)11-9-20(24)29)26-21(30)16-10-12-32-14-16/h2-8,10,12-14H,9,11H2,1H3,(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 recombinant ITK (unknown origin) by DELFIA assay


Bioorg Med Chem Lett 18: 5537-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.017
BindingDB Entry DOI: 10.7270/Q208655Z
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))
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
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011987
PNG
(CHEMBL3263269)
Show SMILES [H][C@]1(C[C@@]2([H])OCC[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)N[C@@H]1CCOC[C@@H]1OC |r|
Show InChI InChI=1S/C23H30F3N3O4/c1-31-19-13-32-6-3-18(19)28-16-9-20-22(10-16,4-7-33-20)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3/t16-,18-,19+,20-,22-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
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