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Compile Data Set for Download or QSAR

Found 63 hits with Last Name = 'graves' and Initial = 'rh'   
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
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380881
PNG
(CHEMBL2018953)
Show SMILES Clc1ccc(CNc2nc(nc3ncccc23)N2CCN(CC2)C(=O)[C@H]2CCCCN2)c(Cl)c1 |r|
Show InChI InChI=1S/C24H27Cl2N7O/c25-17-7-6-16(19(26)14-17)15-29-22-18-4-3-9-28-21(18)30-24(31-22)33-12-10-32(11-13-33)23(34)20-5-1-2-8-27-20/h3-4,6-7,9,14,20,27H,1-2,5,8,10-13,15H2,(H,28,29,30,31)/t20-/m1/s1
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0.794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380884
PNG
(CHEMBL2018954)
Show SMILES COc1ccc(COc2nc(Br)cnc2NS(=O)(=O)c2ccc(C)cc2)cc1OCCN(C)C
Show InChI InChI=1S/C23H27BrN4O5S/c1-16-5-8-18(9-6-16)34(29,30)27-22-23(26-21(24)14-25-22)33-15-17-7-10-19(31-4)20(13-17)32-12-11-28(2)3/h5-10,13-14H,11-12,15H2,1-4H3,(H,25,27)
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3.16n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380879
PNG
(CHEMBL2018968)
Show SMILES COc1cccc2n(Cc3cccc(CNC(=O)C(C)O)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C23H23ClN4O5S2/c1-14(29)23(30)25-12-15-5-3-6-16(11-15)13-28-17-7-4-8-18(33-2)21(17)22(26-28)27-35(31,32)20-10-9-19(24)34-20/h3-11,14,29H,12-13H2,1-2H3,(H,25,30)(H,26,27)
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7.94n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380880
PNG
(CHEMBL2018969)
Show SMILES COc1cccc2n(Cc3cccc(CNC(=O)C(C)(C)O)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C24H25ClN4O5S2/c1-24(2,31)23(30)26-13-15-6-4-7-16(12-15)14-29-17-8-5-9-18(34-3)21(17)22(27-29)28-36(32,33)20-11-10-19(25)35-20/h4-12,31H,13-14H2,1-3H3,(H,26,30)(H,27,28)
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10n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380867
PNG
(CHEMBL2018964)
Show SMILES COc1cccc2n(Cc3cccc(CNC(C)=O)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C22H21ClN4O4S2/c1-14(28)24-12-15-5-3-6-16(11-15)13-27-17-7-4-8-18(31-2)21(17)22(25-27)26-33(29,30)20-10-9-19(23)32-20/h3-11H,12-13H2,1-2H3,(H,24,28)(H,25,26)
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12.6n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380866
PNG
(CHEMBL2018967)
Show SMILES COc1cccc2n(Cc3cccc(CNC(=O)CO)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C22H21ClN4O5S2/c1-32-17-7-3-6-16-21(17)22(26-34(30,31)20-9-8-18(23)33-20)25-27(16)12-15-5-2-4-14(10-15)11-24-19(29)13-28/h2-10,28H,11-13H2,1H3,(H,24,29)(H,25,26)
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15.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380872
PNG
(CHEMBL2018959)
Show SMILES COc1ccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc23)cc1OC
Show InChI InChI=1S/C21H20ClN3O5S2/c1-28-15-8-7-13(11-17(15)30-3)12-25-14-5-4-6-16(29-2)20(14)21(23-25)24-32(26,27)19-10-9-18(22)31-19/h4-11H,12H2,1-3H3,(H,23,24)
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19.9n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380876
PNG
(CHEMBL2018952)
Show SMILES COc1cccc2n(Cc3cccc(c3)C(N)=O)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C20H17ClN4O4S2/c1-29-15-7-3-6-14-18(15)20(24-31(27,28)17-9-8-16(21)30-17)23-25(14)11-12-4-2-5-13(10-12)19(22)26/h2-10H,11H2,1H3,(H2,22,26)(H,23,24)
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39.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380882
PNG
(CHEMBL2018951)
Show SMILES COc1cccc2n(Cc3cccc(CO)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C20H18ClN3O4S2/c1-28-16-7-3-6-15-19(16)20(23-30(26,27)18-9-8-17(21)29-18)22-24(15)11-13-4-2-5-14(10-13)12-25/h2-10,25H,11-12H2,1H3,(H,22,23)
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39.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380874
PNG
(CHEMBL2016602)
Show SMILES COc1cccc2n(Cc3ccc(CO)cc3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C20H18ClN3O4S2/c1-28-16-4-2-3-15-19(16)20(23-30(26,27)18-10-9-17(21)29-18)22-24(15)11-13-5-7-14(12-25)8-6-13/h2-10,25H,11-12H2,1H3,(H,22,23)
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50.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380875
PNG
(CHEMBL2018961)
Show SMILES COc1cccc2n(Cc3cccc(CN)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C20H19ClN4O3S2/c1-28-16-7-3-6-15-19(16)20(24-30(26,27)18-9-8-17(21)29-18)23-25(15)12-14-5-2-4-13(10-14)11-22/h2-10H,11-12,22H2,1H3,(H,23,24)
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100n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380870
PNG
(CHEMBL2018957)
Show SMILES COc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc23)c1
Show InChI InChI=1S/C20H18ClN3O4S2/c1-27-14-6-3-5-13(11-14)12-24-15-7-4-8-16(28-2)19(15)20(22-24)23-30(25,26)18-10-9-17(21)29-18/h3-11H,12H2,1-2H3,(H,22,23)
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126n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380869
PNG
(CHEMBL2018956)
Show SMILES COc1ccccc1Cn1nc(NS(=O)(=O)c2ccc(Cl)s2)c2c(OC)cccc12
Show InChI InChI=1S/C20H18ClN3O4S2/c1-27-15-8-4-3-6-13(15)12-24-14-7-5-9-16(28-2)19(14)20(22-24)23-30(25,26)18-11-10-17(21)29-18/h3-11H,12H2,1-2H3,(H,22,23)
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158n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380878
PNG
(CHEMBL2018966)
Show SMILES COc1cccc2n(Cc3ccc(CNC(C)=O)cc3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C22H21ClN4O4S2/c1-14(28)24-12-15-6-8-16(9-7-15)13-27-17-4-3-5-18(31-2)21(17)22(25-27)26-33(29,30)20-11-10-19(23)32-20/h3-11H,12-13H2,1-2H3,(H,24,28)(H,25,26)
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158n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380873
PNG
(CHEMBL2018960)
Show SMILES COc1cccc2n(Cc3ccccc3CO)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C20H18ClN3O4S2/c1-28-16-8-4-7-15-19(16)20(23-30(26,27)18-10-9-17(21)29-18)22-24(15)11-13-5-2-3-6-14(13)12-25/h2-10,25H,11-12H2,1H3,(H,22,23)
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251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380871
PNG
(CHEMBL2018958)
Show SMILES COc1ccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc23)cc1
Show InChI InChI=1S/C20H18ClN3O4S2/c1-27-14-8-6-13(7-9-14)12-24-15-4-3-5-16(28-2)19(15)20(22-24)23-30(25,26)18-11-10-17(21)29-18/h3-11H,12H2,1-2H3,(H,22,23)
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251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380868
PNG
(CHEMBL2018955)
Show SMILES COc1cccc2n(Cc3ccccc3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C19H16ClN3O3S2/c1-26-15-9-5-8-14-18(15)19(21-23(14)12-13-6-3-2-4-7-13)22-28(24,25)17-11-10-16(20)27-17/h2-11H,12H2,1H3,(H,21,22)
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251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380877
PNG
(CHEMBL2018962)
Show SMILES CNC(=O)c1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc23)c1
Show InChI InChI=1S/C21H19ClN4O4S2/c1-23-21(27)14-6-3-5-13(11-14)12-26-15-7-4-8-16(30-2)19(15)20(24-26)25-32(28,29)18-10-9-17(22)31-18/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25)
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316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380885
PNG
(CHEMBL2018963)
Show SMILES COc1cccc2n(Cc3cccc(c3)C(=O)N(C)C)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C22H21ClN4O4S2/c1-26(2)22(28)15-7-4-6-14(12-15)13-27-16-8-5-9-17(31-3)20(16)21(24-27)25-33(29,30)19-11-10-18(23)32-19/h4-12H,13H2,1-3H3,(H,24,25)
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1.26E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380884
PNG
(CHEMBL2018954)
Show SMILES COc1ccc(COc2nc(Br)cnc2NS(=O)(=O)c2ccc(C)cc2)cc1OCCN(C)C
Show InChI InChI=1S/C23H27BrN4O5S/c1-16-5-8-18(9-6-16)34(29,30)27-22-23(26-21(24)14-25-22)33-15-17-7-10-19(31-4)20(13-17)32-12-11-28(2)3/h5-10,13-14H,11-12,15H2,1-4H3,(H,25,27)
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n/an/a 3.89n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213220
PNG
(N-[(3S)-1-Acryloyl-3-pyrrolidinyl]-4-{[cis-2,6-dim...)
Show SMILES C[C@H]1CN(Cc2cc(N[C@H]3CCN(C3)C(=O)C=C)nc(Nc3nc4cccnc4s3)c2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C25H31N7O2S/c1-4-23(33)32-9-7-19(15-32)27-21-10-18(14-31-12-16(2)34-17(3)13-31)11-22(29-21)30-25-28-20-6-5-8-26-24(20)35-25/h4-6,8,10-11,16-17,19H,1,7,9,12-15H2,2-3H3,(H2,27,28,29,30)/t16-,17+,19-/s2
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM50062938
PNG
(CHEMBL3397909 | N-[(3S)-1-Acryloyl-3-pyrrolidinyl]...)
Show SMILES C[C@H](NCc1cc(N[C@H]2CCN(C2)C(=O)C=C)nc(Nc2nc3cccnc3s2)c1)C(C)(C)C |r|
Show InChI InChI=1/C25H33N7OS/c1-6-22(33)32-11-9-18(15-32)28-20-12-17(14-27-16(2)25(3,4)5)13-21(30-20)31-24-29-19-8-7-10-26-23(19)34-24/h6-8,10,12-13,16,18,27H,1,9,11,14-15H2,2-5H3,(H2,28,29,30,31)/t16-,18-/s2
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GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380881
PNG
(CHEMBL2018953)
Show SMILES Clc1ccc(CNc2nc(nc3ncccc23)N2CCN(CC2)C(=O)[C@H]2CCCCN2)c(Cl)c1 |r|
Show InChI InChI=1S/C24H27Cl2N7O/c25-17-7-6-16(19(26)14-17)15-29-22-18-4-3-9-28-21(18)30-24(31-22)33-12-10-32(11-13-33)23(34)20-5-1-2-8-27-20/h3-4,6-7,9,14,20,27H,1-2,5,8,10-13,15H2,(H,28,29,30,31)/t20-/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213221
PNG
((S)-1-(3-((4-(Piperidin-1-ylmethyl)-6-(thiazolo[5,...)
Show SMILES C=CC(=O)N1CC[C@@H](C1)Nc1cc(CN2CCCCC2)cc(Nc2nc3cccnc3s2)n1 |r|
Show InChI InChI=1/C24H29N7OS/c1-2-22(32)31-12-8-18(16-31)26-20-13-17(15-30-10-4-3-5-11-30)14-21(28-20)29-24-27-19-7-6-9-25-23(19)33-24/h2,6-7,9,13-14,18H,1,3-5,8,10-12,15-16H2,(H2,26,27,28,29)/t18-/s2
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GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213223
PNG
(1-((S)-3-((4-((((R)-3,3-Dimethylbutan-2-yl)amino)m...)
Show SMILES C[C@@H](NCc1cc(N[C@H]2CCN(C2)C(=O)C=C)nc(Nc2nc3cccnc3s2)c1)C(C)(C)C |r|
Show InChI InChI=1/C25H33N7OS/c1-6-22(33)32-11-9-18(15-32)28-20-12-17(14-27-16(2)25(3,4)5)13-21(30-20)31-24-29-19-8-7-10-26-23(19)34-24/h6-8,10,12-13,16,18,27H,1,9,11,14-15H2,2-5H3,(H2,28,29,30,31)/t16-,18+/s2
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GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380879
PNG
(CHEMBL2018968)
Show SMILES COc1cccc2n(Cc3cccc(CNC(=O)C(C)O)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C23H23ClN4O5S2/c1-14(29)23(30)25-12-15-5-3-6-16(11-15)13-28-17-7-4-8-18(33-2)21(17)22(26-28)27-35(31,32)20-10-9-19(24)34-20/h3-11,14,29H,12-13H2,1-2H3,(H,25,30)(H,26,27)
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213219
PNG
((S)-1-(3-((4-(Morpholinomethyl)-6-(thiazolo[5,4-b]...)
Show SMILES C=CC(=O)N1CC[C@@H](C1)Nc1cc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1 |r|
Show InChI InChI=1/C23H27N7O2S/c1-2-21(31)30-7-5-17(15-30)25-19-12-16(14-29-8-10-32-11-9-29)13-20(27-19)28-23-26-18-4-3-6-24-22(18)33-23/h2-4,6,12-13,17H,1,5,7-11,14-15H2,(H2,25,26,27,28)/t17-/s2
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GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380880
PNG
(CHEMBL2018969)
Show SMILES COc1cccc2n(Cc3cccc(CNC(=O)C(C)(C)O)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C24H25ClN4O5S2/c1-24(2,31)23(30)26-13-15-6-4-7-16(12-15)14-29-17-8-5-9-18(34-3)21(17)22(27-29)28-36(32,33)20-11-10-19(25)35-20/h4-12,31H,13-14H2,1-3H3,(H,26,30)(H,27,28)
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n/an/a 14.8n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380872
PNG
(CHEMBL2018959)
Show SMILES COc1ccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc23)cc1OC
Show InChI InChI=1S/C21H20ClN3O5S2/c1-28-15-8-7-13(11-17(15)30-3)12-25-14-5-4-6-16(29-2)20(14)21(23-25)24-32(26,27)19-10-9-18(22)31-19/h4-11H,12H2,1-3H3,(H,23,24)
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n/an/a 22.9n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380866
PNG
(CHEMBL2018967)
Show SMILES COc1cccc2n(Cc3cccc(CNC(=O)CO)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C22H21ClN4O5S2/c1-32-17-7-3-6-16-21(17)22(26-34(30,31)20-9-8-18(23)33-20)25-27(16)12-15-5-2-4-14(10-15)11-24-19(29)13-28/h2-10,28H,11-13H2,1H3,(H,24,29)(H,25,26)
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n/an/a 27.5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380867
PNG
(CHEMBL2018964)
Show SMILES COc1cccc2n(Cc3cccc(CNC(C)=O)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C22H21ClN4O4S2/c1-14(28)24-12-15-5-3-6-16(11-15)13-27-17-7-4-8-18(31-2)21(17)22(25-27)26-33(29,30)20-10-9-19(23)32-20/h3-11H,12-13H2,1-2H3,(H,24,28)(H,25,26)
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213222
PNG
((S)-1-(3-((4-((Dimethylamino)methyl)-6-(thiazolo[5...)
Show SMILES CN(C)Cc1cc(N[C@H]2CCN(C2)C(=O)C=C)nc(Nc2nc3cccnc3s2)c1 |r|
Show InChI InChI=1/C21H25N7OS/c1-4-19(29)28-9-7-15(13-28)23-17-10-14(12-27(2)3)11-18(25-17)26-21-24-16-6-5-8-22-20(16)30-21/h4-6,8,10-11,15H,1,7,9,12-13H2,2-3H3,(H2,23,24,25,26)/t15-/s2
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380882
PNG
(CHEMBL2018951)
Show SMILES COc1cccc2n(Cc3cccc(CO)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C20H18ClN3O4S2/c1-28-16-7-3-6-15-19(16)20(23-30(26,27)18-9-8-17(21)29-18)22-24(15)11-13-4-2-5-14(10-13)12-25/h2-10,25H,11-12H2,1H3,(H,22,23)
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213226
PNG
(N-{(3S)-1-[(2E)-2-Butenoyl]-3-pyrrolidinyl}-4-{[ci...)
Show SMILES C\C=C\C(=O)N1CC[C@@H](C1)Nc1cc(CN2C[C@H](C)O[C@H](C)C2)cc(Nc2nc3cccnc3s2)n1 |r|
Show InChI InChI=1/C26H33N7O2S/c1-4-6-24(34)33-10-8-20(16-33)28-22-11-19(15-32-13-17(2)35-18(3)14-32)12-23(30-22)31-26-29-21-7-5-9-27-25(21)36-26/h4-7,9,11-12,17-18,20H,8,10,13-16H2,1-3H3,(H2,28,29,30,31)/b6-4+/t17-,18+,20-/s2
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GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380874
PNG
(CHEMBL2016602)
Show SMILES COc1cccc2n(Cc3ccc(CO)cc3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C20H18ClN3O4S2/c1-28-16-4-2-3-15-19(16)20(23-30(26,27)18-10-9-17(21)29-18)22-24(15)11-13-5-7-14(12-25)8-6-13/h2-10,25H,11-12H2,1H3,(H,22,23)
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380876
PNG
(CHEMBL2018952)
Show SMILES COc1cccc2n(Cc3cccc(c3)C(N)=O)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C20H17ClN4O4S2/c1-29-15-7-3-6-14-18(15)20(24-31(27,28)17-9-8-16(21)30-17)23-25(14)11-12-4-2-5-13(10-12)19(22)26/h2-10H,11H2,1H3,(H2,22,26)(H,23,24)
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380877
PNG
(CHEMBL2018962)
Show SMILES CNC(=O)c1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc23)c1
Show InChI InChI=1S/C21H19ClN4O4S2/c1-23-21(27)14-6-3-5-13(11-14)12-26-15-7-4-8-16(30-2)19(15)20(24-26)25-32(28,29)18-10-9-17(22)31-18/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25)
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n/an/a 79.4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380875
PNG
(CHEMBL2018961)
Show SMILES COc1cccc2n(Cc3cccc(CN)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C20H19ClN4O3S2/c1-28-16-7-3-6-15-19(16)20(24-30(26,27)18-9-8-17(21)29-18)23-25(15)12-14-5-2-4-13(10-14)11-22/h2-10H,11-12,22H2,1H3,(H,23,24)
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213212
PNG
((trans)-4-((4-(Morpholinomethyl)-6-(thiazolo[5,4-b...)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1 |r,wU:1.0,wD:4.7,(1.15,-4.55,;-.18,-3.78,;-1.51,-4.55,;-2.85,-3.78,;-2.85,-2.24,;-1.51,-1.47,;-.18,-2.24,;-4.18,-1.47,;-4.18,.07,;-5.51,.84,;-5.51,2.38,;-6.85,3.15,;-6.85,4.69,;-5.51,5.46,;-5.51,7,;-6.85,7.77,;-8.18,7,;-8.18,5.46,;-4.18,3.15,;-2.85,2.38,;-1.51,3.15,;-.18,2.38,;1.23,3.01,;2.26,1.87,;3.8,1.87,;4.57,.53,;3.8,-.8,;2.26,-.8,;1.49,.53,;-.02,.85,;-2.85,.84,)|
Show InChI InChI=1/C21H27N7O2S/c29-16-5-3-14(4-6-16)23-20-24-15(13-28-8-10-30-11-9-28)12-18(26-20)27-21-25-17-2-1-7-22-19(17)31-21/h1-2,7,12,14,16,29H,3-6,8-11,13H2,(H2,23,24,25,26,27)/t14-,16-
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GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380883
PNG
(CHEMBL2018965)
Show SMILES COc1cccc2n(Cc3cccc(CN(C)C(C)=O)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C23H23ClN4O4S2/c1-15(29)27(2)13-16-6-4-7-17(12-16)14-28-18-8-5-9-19(32-3)22(18)23(25-28)26-34(30,31)21-11-10-20(24)33-21/h4-12H,13-14H2,1-3H3,(H,25,26)
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380870
PNG
(CHEMBL2018957)
Show SMILES COc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc23)c1
Show InChI InChI=1S/C20H18ClN3O4S2/c1-27-14-6-3-5-13(11-14)12-24-15-7-4-8-16(28-2)19(15)20(22-24)23-30(25,26)18-10-9-17(21)29-18/h3-11H,12H2,1-2H3,(H,22,23)
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213219
PNG
((S)-1-(3-((4-(Morpholinomethyl)-6-(thiazolo[5,4-b]...)
Show SMILES C=CC(=O)N1CC[C@@H](C1)Nc1cc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1 |r|
Show InChI InChI=1/C23H27N7O2S/c1-2-21(31)30-7-5-17(15-30)25-19-12-16(14-29-8-10-32-11-9-29)13-20(27-19)28-23-26-18-4-3-6-24-22(18)33-23/h2-4,6,12-13,17H,1,5,7-11,14-15H2,(H2,25,26,27,28)/t17-/s2
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GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213217
PNG
(N-(cis-3-{[4-(4-Morpholinylmethyl)-6-([1,3]thiazol...)
Show SMILES C=CC(=O)N[C@H]1CCC[C@H](C1)Nc1nc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1 |r|
Show InChI InChI=1/C24H30N8O2S/c1-2-21(33)26-16-5-3-6-17(13-16)27-23-28-18(15-32-9-11-34-12-10-32)14-20(30-23)31-24-29-19-7-4-8-25-22(19)35-24/h2,4,7-8,14,16-17H,1,3,5-6,9-13,15H2,(H,26,33)(H2,27,28,29,30,31)/t16-,17+/s2
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n/an/a 250n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213214
PNG
(N2-(1-Acryloyl-4-piperidinyl)-6-(4-morpholinylmeth...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1nc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1
Show InChI InChI=1S/C23H28N8O2S/c1-2-20(32)31-8-5-16(6-9-31)25-22-26-17(15-30-10-12-33-13-11-30)14-19(28-22)29-23-27-18-4-3-7-24-21(18)34-23/h2-4,7,14,16H,1,5-6,8-13,15H2,(H2,25,26,27,28,29)
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GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213215
PNG
(N-(cis-2-{[4-(4-Morpholinylmethyl)-6-([1,3]thiazol...)
Show SMILES C=CC(=O)N[C@H]1CCCC[C@H]1Nc1nc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1 |r|
Show InChI InChI=1/C24H30N8O2S/c1-2-21(33)27-17-6-3-4-7-18(17)28-23-26-16(15-32-10-12-34-13-11-32)14-20(30-23)31-24-29-19-8-5-9-25-22(19)35-24/h2,5,8-9,14,17-18H,1,3-4,6-7,10-13,15H2,(H,27,33)(H2,26,28,29,30,31)/t17-,18+/s2
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n/an/a 320n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380873
PNG
(CHEMBL2018960)
Show SMILES COc1cccc2n(Cc3ccccc3CO)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C20H18ClN3O4S2/c1-28-16-8-4-7-15-19(16)20(23-30(26,27)18-10-9-17(21)29-18)22-24(15)11-13-5-2-3-6-14(13)12-25/h2-10,25H,11-12H2,1H3,(H,22,23)
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380868
PNG
(CHEMBL2018955)
Show SMILES COc1cccc2n(Cc3ccccc3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C19H16ClN3O3S2/c1-26-15-9-5-8-14-18(15)19(21-23(14)12-13-6-3-2-4-7-13)22-28(24,25)17-11-10-16(20)27-17/h2-11H,12H2,1H3,(H,21,22)
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50380885
PNG
(CHEMBL2018963)
Show SMILES COc1cccc2n(Cc3cccc(c3)C(=O)N(C)C)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
Show InChI InChI=1S/C22H21ClN4O4S2/c1-26(2)22(28)15-7-4-6-14(12-15)13-27-16-8-5-9-17(31-3)20(16)21(24-27)25-33(29,30)19-11-10-18(23)32-19/h4-12H,13H2,1-3H3,(H,24,25)
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting


Bioorg Med Chem Lett 22: 2730-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.104
BindingDB Entry DOI: 10.7270/Q2J38TK6
More data for this
Ligand-Target Pair
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213218
PNG
(N2-[(3S)-1-Acryloyl-3-pyrrolidinyl]-6-(4-morpholin...)
Show SMILES C=CC(=O)N1CC[C@@H](C1)Nc1nc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1 |r|
Show InChI InChI=1/C22H26N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h2-4,6,12,15H,1,5,7-11,13-14H2,(H2,24,25,26,27,28)/t15-/s2
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n/an/a 500n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interlukin-2-inducible tyrosine kinase (Itk)


(Homo sapiens (Human))
BDBM213213
PNG
(N-(2-{[4-(4-Morpholinylmethyl)-6-([1,3]thiazolo[5,...)
Show SMILES C=CC(=O)NCCNc1nc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1
Show InChI InChI=1S/C20H24N8O2S/c1-2-17(29)21-6-7-23-19-24-14(13-28-8-10-30-11-9-28)12-16(26-19)27-20-25-15-4-3-5-22-18(15)31-20/h2-5,12H,1,6-11,13H2,(H,21,29)(H2,23,24,25,26,27)
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n/an/a 1.30E+3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
This assay is based on the binding and displacement of Alexa-fluor 647-labeled ATP-competitive kinase inhibitor tracer 236. Binding of the tracer is ...


J Biol Chem 288: 28195-206 (2013)


Article DOI: 10.1074/jbc.M113.474114
BindingDB Entry DOI: 10.7270/Q2ZW1JSK
More data for this
Ligand-Target Pair
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