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PubMed code 17461566

Compile data set for download or QSAR
Found 11 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 2


(Homo sapiens (Human))		BDBM50211499
PNG
((1S,3R)-N-[3,5-bis(trifluoromethyl)benzyl]-1-methy...)
Show SMILES C[C@H]1CN(CC[C@@]11C=Cc2ccccc12)[C@@H]1CC[C@@](C)(C1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |c:8|
Show InChI InChI=1S/C30H32F6N2O/c1-19-18-38(12-11-28(19)10-7-21-5-3-4-6-25(21)28)24-8-9-27(2,16-24)26(39)37-17-20-13-22(29(31,32)33)15-23(14-20)30(34,35)36/h3-7,10,13-15,19,24H,8-9,11-12,16-18H2,1-2H3,(H,37,39)/t19-,24+,27-,28-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes

J Med Chem 50: 2609-11 (2007)


Article DOI: 10.1021/jm070166b
BindingDB Entry DOI: 10.7270/Q2WW7HCF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50211497
PNG
((1S,3R)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}...)
Show SMILES C[C@H]1CN(CC[C@@]11C=Cc2ccccc12)[C@@H]1CC[C@@H](C1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |c:8|
Show InChI InChI=1S/C29H30F6N2O/c1-18-17-37(11-10-27(18)9-8-20-4-2-3-5-25(20)27)24-7-6-21(14-24)26(38)36-16-19-12-22(28(30,31)32)15-23(13-19)29(33,34)35/h2-5,8-9,12-13,15,18,21,24H,6-7,10-11,14,16-17H2,1H3,(H,36,38)/t18-,21-,24+,27-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes

J Med Chem 50: 2609-11 (2007)


Article DOI: 10.1021/jm070166b
BindingDB Entry DOI: 10.7270/Q2WW7HCF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50211497
PNG
((1S,3R)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}...)
Show SMILES C[C@H]1CN(CC[C@@]11C=Cc2ccccc12)[C@@H]1CC[C@@H](C1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |c:8|
Show InChI InChI=1S/C29H30F6N2O/c1-18-17-37(11-10-27(18)9-8-20-4-2-3-5-25(20)27)24-7-6-21(14-24)26(38)36-16-19-12-22(28(30,31)32)15-23(13-19)29(33,34)35/h2-5,8-9,12-13,15,18,21,24H,6-7,10-11,14,16-17H2,1H3,(H,36,38)/t18-,21-,24+,27-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced calcium flux in human monocytes

J Med Chem 50: 2609-11 (2007)


Article DOI: 10.1021/jm070166b
BindingDB Entry DOI: 10.7270/Q2WW7HCF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50211502
PNG
((1S,3R)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}...)
Show SMILES FC(F)(F)c1cc(CNC(=O)[C@H]2CC[C@H](C2)N2CCC3(CC2)C=Cc2ccccc32)cc(c1)C(F)(F)F |c:24|
Show InChI InChI=1S/C28H28F6N2O/c29-27(30,31)21-13-18(14-22(16-21)28(32,33)34)17-35-25(37)20-5-6-23(15-20)36-11-9-26(10-12-36)8-7-19-3-1-2-4-24(19)26/h1-4,7-8,13-14,16,20,23H,5-6,9-12,15,17H2,(H,35,37)/t20-,23+/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes

J Med Chem 50: 2609-11 (2007)


Article DOI: 10.1021/jm070166b
BindingDB Entry DOI: 10.7270/Q2WW7HCF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50211503
PNG
(CHEMBL226376 | cis-(1S,3R)-N-(3,5-bis(trifluoromet...)
Show SMILES FC(F)(F)c1cc(CNC(=O)[C@H]2CC[C@H](C2)N2CCC(CC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H28F6N2O/c27-25(28,29)21-12-17(13-22(15-21)26(30,31)32)16-33-24(35)20-6-7-23(14-20)34-10-8-19(9-11-34)18-4-2-1-3-5-18/h1-5,12-13,15,19-20,23H,6-11,14,16H2,(H,33,35)/t20-,23+/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes

J Med Chem 50: 2609-11 (2007)


Article DOI: 10.1021/jm070166b
BindingDB Entry DOI: 10.7270/Q2WW7HCF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50211500
PNG
((1S,3R)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}...)
Show SMILES C[C@@]1(CC[C@H](C1)N1CCC2(CC1)C=Cc1ccccc21)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |c:14|
Show InChI InChI=1S/C29H30F6N2O/c1-26(25(38)36-18-19-14-21(28(30,31)32)16-22(15-19)29(33,34)35)8-7-23(17-26)37-12-10-27(11-13-37)9-6-20-4-2-3-5-24(20)27/h2-6,9,14-16,23H,7-8,10-13,17-18H2,1H3,(H,36,38)/t23-,26+/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes

J Med Chem 50: 2609-11 (2007)


Article DOI: 10.1021/jm070166b
BindingDB Entry DOI: 10.7270/Q2WW7HCF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50211497
PNG
((1S,3R)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}...)
Show SMILES C[C@H]1CN(CC[C@@]11C=Cc2ccccc12)[C@@H]1CC[C@@H](C1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |c:8|
Show InChI InChI=1S/C29H30F6N2O/c1-18-17-37(11-10-27(18)9-8-20-4-2-3-5-25(20)27)24-7-6-21(14-24)26(38)36-16-19-12-22(28(30,31)32)15-23(13-19)29(33,34)35/h2-5,8-9,12-13,15,18,21,24H,6-7,10-11,14,16-17H2,1H3,(H,36,38)/t18-,21-,24+,27-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity against human CCR2 receptor in human monocytes assessed as inhibition of chemotaxis

J Med Chem 50: 2609-11 (2007)


Article DOI: 10.1021/jm070166b
BindingDB Entry DOI: 10.7270/Q2WW7HCF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50211498
PNG
(CHEMBL388308 | N-(3,5-bis(trifluoromethyl)benzyl)-...)
Show SMILES FC(F)(F)c1cc(CNC(=O)C2CCC(C2)N2CCC(CC2)c2ccccc2)cc(c1)C(F)(F)F |w:11.10,14.16|
Show InChI InChI=1S/C26H28F6N2O/c27-25(28,29)21-12-17(13-22(15-21)26(30,31)32)16-33-24(35)20-6-7-23(14-20)34-10-8-19(9-11-34)18-4-2-1-3-5-18/h1-5,12-13,15,19-20,23H,6-11,14,16H2,(H,33,35)
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n/an/a 65n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes

J Med Chem 50: 2609-11 (2007)


Article DOI: 10.1021/jm070166b
BindingDB Entry DOI: 10.7270/Q2WW7HCF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Mus musculus)		BDBM50211499
PNG
((1S,3R)-N-[3,5-bis(trifluoromethyl)benzyl]-1-methy...)
Show SMILES C[C@H]1CN(CC[C@@]11C=Cc2ccccc12)[C@@H]1CC[C@@](C)(C1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |c:8|
Show InChI InChI=1S/C30H32F6N2O/c1-19-18-38(12-11-28(19)10-7-21-5-3-4-6-25(21)28)24-8-9-27(2,16-24)26(39)37-17-20-13-22(29(31,32)33)15-23(14-20)30(34,35)36/h3-7,10,13-15,19,24H,8-9,11-12,16-18H2,1-2H3,(H,37,39)/t19-,24+,27-,28-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]hMCP1 from mouse CCR2 receptor expressed in CHO cells

J Med Chem 50: 2609-11 (2007)


Article DOI: 10.1021/jm070166b
BindingDB Entry DOI: 10.7270/Q2WW7HCF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50211499
PNG
((1S,3R)-N-[3,5-bis(trifluoromethyl)benzyl]-1-methy...)
Show SMILES C[C@H]1CN(CC[C@@]11C=Cc2ccccc12)[C@@H]1CC[C@@](C)(C1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |c:8|
Show InChI InChI=1S/C30H32F6N2O/c1-19-18-38(12-11-28(19)10-7-21-5-3-4-6-25(21)28)24-8-9-27(2,16-24)26(39)37-17-20-13-22(29(31,32)33)15-23(14-20)30(34,35)36/h3-7,10,13-15,19,24H,8-9,11-12,16-18H2,1-2H3,(H,37,39)/t19-,24+,27-,28-/m0/s1
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n/an/a 630n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of MIP1alpha from CCR5 receptor

J Med Chem 50: 2609-11 (2007)


Article DOI: 10.1021/jm070166b
BindingDB Entry DOI: 10.7270/Q2WW7HCF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50211501
PNG
((1R,4R)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}...)
Show SMILES CC1C[C@H](C[C@H]1C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC[C@@]2(C=Cc3ccccc23)[C@@H](C)C1 |w:1.0,c:30|
Show InChI InChI=1S/C30H32F6N2O/c1-18-11-24(38-10-9-28(19(2)17-38)8-7-21-5-3-4-6-26(21)28)15-25(18)27(39)37-16-20-12-22(29(31,32)33)14-23(13-20)30(34,35)36/h3-8,12-14,18-19,24-25H,9-11,15-17H2,1-2H3,(H,37,39)/t18?,19-,24+,25+,28-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes

J Med Chem 50: 2609-11 (2007)


Article DOI: 10.1021/jm070166b
BindingDB Entry DOI: 10.7270/Q2WW7HCF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%