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PubMed code 18539035

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244126
PNG
(CHEMBL459464 | N-cycloheptyl-7-methoxy-2-(4-(pyrro...)
Show SMILES COc1ccc2c(NC3CCCCCC3)nc(nc2c1)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C25H37N5O/c1-31-21-10-11-22-23(18-21)27-25(28-24(22)26-19-8-4-2-3-5-9-19)30-16-12-20(13-17-30)29-14-6-7-15-29/h10-11,18-20H,2-9,12-17H2,1H3,(H,26,27,28)
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n/an/a 13n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244050
PNG
(C-014C | CHEMBL509396 | N-Cycloheptyl-2-[4-(cyclop...)
Show SMILES COc1cc2nc(NC3CCCC3)nc(NC3CCCCCC3)c2cc1OC
Show InChI InChI=1S/C22H32N4O2/c1-27-19-13-17-18(14-20(19)28-2)25-22(24-16-11-7-8-12-16)26-21(17)23-15-9-5-3-4-6-10-15/h13-16H,3-12H2,1-2H3,(H2,23,24,25,26)
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n/an/a 13n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50243945
PNG
(2-(1,4'-Bipiperidine-1'-yl)-N-cycloheptyl-6,7-dime...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C27H41N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-12-21(13-17-32)31-14-8-5-9-15-31/h18-21H,3-17H2,1-2H3,(H,28,29,30)
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n/an/a 18n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244083
PNG
(CHEMBL451783 | N-cycloheptyl-2-(4-(cyclopentyl(met...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N(C)C1CCCC1
Show InChI InChI=1S/C28H43N5O2/c1-32(21-12-8-9-13-21)22-14-16-33(17-15-22)28-30-24-19-26(35-3)25(34-2)18-23(24)27(31-28)29-20-10-6-4-5-7-11-20/h18-22H,4-17H2,1-3H3,(H,29,30,31)
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n/an/a 18n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244380
PNG
(CHEMBL487635 | N-Cycloheptyl-6,7-dimethoxy-2-(4-py...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C26H39N5O2/c1-32-23-17-21-22(18-24(23)33-2)28-26(29-25(21)27-19-9-5-3-4-6-10-19)31-15-11-20(12-16-31)30-13-7-8-14-30/h17-20H,3-16H2,1-2H3,(H,27,28,29)
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n/an/a 19n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244125
PNG
(CHEMBL516936 | N-cycloheptyl-6-methoxy-2-(4-(pyrro...)
Show SMILES COc1ccc2nc(nc(NC3CCCCCC3)c2c1)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C25H37N5O/c1-31-21-10-11-23-22(18-21)24(26-19-8-4-2-3-5-9-19)28-25(27-23)30-16-12-20(13-17-30)29-14-6-7-15-29/h10-11,18-20H,2-9,12-17H2,1H3,(H,26,27,28)
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n/an/a 31n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50243946
PNG
(CHEMBL453594 | N-cycloheptyl-2-(4-(4-fluoropiperid...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCC(F)CC1
Show InChI InChI=1S/C27H40FN5O2/c1-34-24-17-22-23(18-25(24)35-2)30-27(31-26(22)29-20-7-5-3-4-6-8-20)33-15-11-21(12-16-33)32-13-9-19(28)10-14-32/h17-21H,3-16H2,1-2H3,(H,29,30,31)
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n/an/a 32n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244380
PNG
(CHEMBL487635 | N-Cycloheptyl-6,7-dimethoxy-2-(4-py...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C26H39N5O2/c1-32-23-17-21-22(18-24(23)33-2)28-26(29-25(21)27-19-9-5-3-4-6-10-19)31-15-11-20(12-16-31)30-13-7-8-14-30/h17-20H,3-16H2,1-2H3,(H,27,28,29)
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n/an/a 70n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 cells by SPA

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50243945
PNG
(2-(1,4'-Bipiperidine-1'-yl)-N-cycloheptyl-6,7-dime...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C27H41N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-12-21(13-17-32)31-14-8-5-9-15-31/h18-21H,3-17H2,1-2H3,(H,28,29,30)
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n/an/a 73n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 cells by SPA

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244127
PNG
(CHEMBL459465 | N-cycloheptyl-2-(4-(pyrrolidin-1-yl...)
Show SMILES C1CCN(C1)C1CCN(CC1)c1nc(NC2CCCCCC2)c2ccccc2n1
Show InChI InChI=1S/C24H35N5/c1-2-4-10-19(9-3-1)25-23-21-11-5-6-12-22(21)26-24(27-23)29-17-13-20(14-18-29)28-15-7-8-16-28/h5-6,11-12,19-20H,1-4,7-10,13-18H2,(H,25,26,27)
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n/an/a 200n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244381
PNG
(CHEMBL529664 | N-Cyclooctyl-6,7-dimethoxy-2-(4-pyr...)
Show SMILES COc1cc2nc(nc(NC3CCCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C27H41N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-4-3-5-7-11-20)32-16-12-21(13-17-32)31-14-8-9-15-31/h18-21H,3-17H2,1-2H3,(H,28,29,30)
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n/an/a 200n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50243996
PNG
(CHEMBL510375 | N-Cycloheptyl-2-(4-isopropylpiperaz...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCN(CC1)C(C)C
Show InChI InChI=1S/C24H37N5O2/c1-17(2)28-11-13-29(14-12-28)24-26-20-16-22(31-4)21(30-3)15-19(20)23(27-24)25-18-9-7-5-6-8-10-18/h15-18H,5-14H2,1-4H3,(H,25,26,27)
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n/an/a 220n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50243897
PNG
(CHEMBL488640 | N-Cycloheptyl-2-[4-(dimethylamino)p...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N(C)C
Show InChI InChI=1S/C24H37N5O2/c1-28(2)18-11-13-29(14-12-18)24-26-20-16-22(31-4)21(30-3)15-19(20)23(27-24)25-17-9-7-5-6-8-10-17/h15-18H,5-14H2,1-4H3,(H,25,26,27)
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n/an/a 260n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244340
PNG
(CHEMBL470962 | N-Cyclohexyl-6,7-dimethoxy-2-(4-pyr...)
Show SMILES COc1cc2nc(nc(NC3CCCCC3)c2cc1OC)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C25H37N5O2/c1-31-22-16-20-21(17-23(22)32-2)27-25(28-24(20)26-18-8-4-3-5-9-18)30-14-10-19(11-15-30)29-12-6-7-13-29/h16-19H,3-15H2,1-2H3,(H,26,27,28)
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n/an/a 480n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244167
PNG
(CHEMBL515355 | N-cycloheptyl-2-(1-cyclohexylpiperi...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)C1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C28H42N4O2/c1-33-25-18-23-24(19-26(25)34-2)30-27(31-28(23)29-21-10-6-3-4-7-11-21)20-14-16-32(17-15-20)22-12-8-5-9-13-22/h18-22H,3-17H2,1-2H3,(H,29,30,31)
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n/an/a 510n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244124
PNG
(CHEMBL459463 | N-cycloheptyl-2-(4-cyclohexylpipera...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C27H41N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-14-31(15-17-32)21-12-8-5-9-13-21/h18-21H,3-17H2,1-2H3,(H,28,29,30)
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n/an/a 550n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50243996
PNG
(CHEMBL510375 | N-Cycloheptyl-2-(4-isopropylpiperaz...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCN(CC1)C(C)C
Show InChI InChI=1S/C24H37N5O2/c1-17(2)28-11-13-29(14-12-28)24-26-20-16-22(31-4)21(30-3)15-19(20)23(27-24)25-18-9-7-5-6-8-10-18/h15-18H,5-14H2,1-4H3,(H,25,26,27)
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n/an/a 660n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 cells by SPA

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50243897
PNG
(CHEMBL488640 | N-Cycloheptyl-2-[4-(dimethylamino)p...)
Show SMILES COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N(C)C
Show InChI InChI=1S/C24H37N5O2/c1-28(2)18-11-13-29(14-12-18)24-26-20-16-22(31-4)21(30-3)15-19(20)23(27-24)25-17-9-7-5-6-8-10-17/h15-18H,5-14H2,1-4H3,(H,25,26,27)
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n/an/a 730n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 cells by SPA

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244381
PNG
(CHEMBL529664 | N-Cyclooctyl-6,7-dimethoxy-2-(4-pyr...)
Show SMILES COc1cc2nc(nc(NC3CCCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C27H41N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-4-3-5-7-11-20)32-16-12-21(13-17-32)31-14-8-9-15-31/h18-21H,3-17H2,1-2H3,(H,28,29,30)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 cells by SPA

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244340
PNG
(CHEMBL470962 | N-Cyclohexyl-6,7-dimethoxy-2-(4-pyr...)
Show SMILES COc1cc2nc(nc(NC3CCCCC3)c2cc1OC)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C25H37N5O2/c1-31-22-16-20-21(17-23(22)32-2)27-25(28-24(20)26-18-8-4-3-5-9-18)30-14-10-19(11-15-30)29-12-6-7-13-29/h16-19H,3-15H2,1-2H3,(H,26,27,28)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 cells by SPA

Bioorg Med Chem 16: 7021-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.036
BindingDB Entry DOI: 10.7270/Q2TD9X51
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%