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PubMed code 16884289

Compile data set for download or QSAR
Found 26 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
Substance-P receptor


(Homo sapiens (Human))		BDBM50192278
PNG
((2S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluor...)
Show SMILES Fc1ccc(cc1)[C@H](CCN1CCC(CC1)c1ccccc1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C30H29F7N2O/c31-26-8-6-23(7-9-26)27(12-15-39-13-10-22(11-14-39)21-4-2-1-3-5-21)28(40)38-19-20-16-24(29(32,33)34)18-25(17-20)30(35,36)37/h1-9,16-18,22,27H,10-15,19H2,(H,38,40)/t27-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of NK1

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50191814
PNG
((2S)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-2-...)
Show SMILES C[C@H]1CN(CC[C@H](C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(F)cc2)CC[C@@]11C=Cc2ccccc12 |c:38|
Show InChI InChI=1S/C33H31F7N2O/c1-21-20-42(15-13-31(21)12-10-24-4-2-3-5-29(24)31)14-11-28(23-6-8-27(34)9-7-23)30(43)41-19-22-16-25(32(35,36)37)18-26(17-22)33(38,39)40/h2-10,12,16-18,21,28H,11,13-15,19-20H2,1H3,(H,41,43)/t21-,28-,31-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of NK1

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50191813
PNG
((2S)-N-[3,5-bis(trifluoromethyl)benzyl]-2-(4-fluor...)
Show SMILES Fc1ccc(cc1)[C@H](CCN1CCC2(CC1)C=Cc1ccccc21)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |c:18|
Show InChI InChI=1S/C32H29F7N2O/c33-26-7-5-22(6-8-26)27(10-14-41-15-12-30(13-16-41)11-9-23-3-1-2-4-28(23)30)29(42)40-20-21-17-24(31(34,35)36)19-25(18-21)32(37,38)39/h1-9,11,17-19,27H,10,12-16,20H2,(H,40,42)/t27-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CCR5

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192275
PNG
((2S)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-2-...)
Show SMILES CC1CN(CC[C@H](C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(F)cc2)CCC11C=Cc2ccccc12 |c:38|
Show InChI InChI=1S/C33H31F7N2O/c1-21-20-42(15-13-31(21)12-10-24-4-2-3-5-29(24)31)14-11-28(23-6-8-27(34)9-7-23)30(43)41-19-22-16-25(32(35,36)37)18-26(17-22)33(38,39)40/h2-10,12,16-18,21,28H,11,13-15,19-20H2,1H3,(H,41,43)/t21?,28-,31?/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50191813
PNG
((2S)-N-[3,5-bis(trifluoromethyl)benzyl]-2-(4-fluor...)
Show SMILES Fc1ccc(cc1)[C@H](CCN1CCC2(CC1)C=Cc1ccccc21)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |c:18|
Show InChI InChI=1S/C32H29F7N2O/c33-26-7-5-22(6-8-26)27(10-14-41-15-12-30(13-16-41)11-9-23-3-1-2-4-28(23)30)29(42)40-20-21-17-24(31(34,35)36)19-25(18-21)32(37,38)39/h1-9,11,17-19,27H,10,12-16,20H2,(H,40,42)/t27-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of NK1

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50191814
PNG
((2S)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-2-...)
Show SMILES C[C@H]1CN(CC[C@H](C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(F)cc2)CC[C@@]11C=Cc2ccccc12 |c:38|
Show InChI InChI=1S/C33H31F7N2O/c1-21-20-42(15-13-31(21)12-10-24-4-2-3-5-29(24)31)14-11-28(23-6-8-27(34)9-7-23)30(43)41-19-22-16-25(32(35,36)37)18-26(17-22)33(38,39)40/h2-10,12,16-18,21,28H,11,13-15,19-20H2,1H3,(H,41,43)/t21-,28-,31-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50192278
PNG
((2S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluor...)
Show SMILES Fc1ccc(cc1)[C@H](CCN1CCC(CC1)c1ccccc1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C30H29F7N2O/c31-26-8-6-23(7-9-26)27(12-15-39-13-10-22(11-14-39)21-4-2-1-3-5-21)28(40)38-19-20-16-24(29(32,33)34)18-25(17-20)30(35,36)37/h1-9,16-18,22,27H,10-15,19H2,(H,38,40)/t27-/m0/s1
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n/an/a 72n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CCR5

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50191813
PNG
((2S)-N-[3,5-bis(trifluoromethyl)benzyl]-2-(4-fluor...)
Show SMILES Fc1ccc(cc1)[C@H](CCN1CCC2(CC1)C=Cc1ccccc21)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |c:18|
Show InChI InChI=1S/C32H29F7N2O/c33-26-7-5-22(6-8-26)27(10-14-41-15-12-30(13-16-41)11-9-23-3-1-2-4-28(23)30)29(42)40-20-21-17-24(31(34,35)36)19-25(18-21)32(37,38)39/h1-9,11,17-19,27H,10,12-16,20H2,(H,40,42)/t27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192270
PNG
((2S)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-2-...)
Show SMILES C[C@@H]1CN(CC[C@H](C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(F)cc2)CC[C@]11C=Cc2ccccc12 |c:38|
Show InChI InChI=1S/C33H31F7N2O/c1-21-20-42(15-13-31(21)12-10-24-4-2-3-5-29(24)31)14-11-28(23-6-8-27(34)9-7-23)30(43)41-19-22-16-25(32(35,36)37)18-26(17-22)33(38,39)40/h2-10,12,16-18,21,28H,11,13-15,19-20H2,1H3,(H,41,43)/t21-,28+,31-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192271
PNG
(CHEMBL211092 | trans-(S)-N-(3,5-bis(trifluoromethy...)
Show SMILES C[C@H]1CN(CC[C@H](CNCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(F)cc2)CC[C@@H]1c1ccccc1
Show InChI InChI=1S/C31H33F7N2/c1-21-20-40(14-12-29(21)24-5-3-2-4-6-24)13-11-25(23-7-9-28(32)10-8-23)19-39-18-22-15-26(30(33,34)35)17-27(16-22)31(36,37)38/h2-10,15-17,21,25,29,39H,11-14,18-20H2,1H3/t21-,25+,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192278
PNG
((2S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluor...)
Show SMILES Fc1ccc(cc1)[C@H](CCN1CCC(CC1)c1ccccc1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C30H29F7N2O/c31-26-8-6-23(7-9-26)27(12-15-39-13-10-22(11-14-39)21-4-2-1-3-5-21)28(40)38-19-20-16-24(29(32,33)34)18-25(17-20)30(35,36)37/h1-9,16-18,22,27H,10-15,19H2,(H,38,40)/t27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192266
PNG
((S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluoro...)
Show SMILES Fc1ccc(cc1)[C@H](CCN1CCC(CC1)c1ccsc1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H27F7N2OS/c29-24-3-1-20(2-4-24)25(7-11-37-9-5-19(6-10-37)21-8-12-39-17-21)26(38)36-16-18-13-22(27(30,31)32)15-23(14-18)28(33,34)35/h1-4,8,12-15,17,19,25H,5-7,9-11,16H2,(H,36,38)/t25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50187053
PNG
((S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluoro...)
Show SMILES Fc1ccc(cc1)[C@H](NCCN1CCCCC1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H26F7N3O/c25-20-6-4-17(5-7-20)21(32-8-11-34-9-2-1-3-10-34)22(35)33-15-16-12-18(23(26,27)28)14-19(13-16)24(29,30)31/h4-7,12-14,21,32H,1-3,8-11,15H2,(H,33,35)/t21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50187048
PNG
((S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-phenyl-2-...)
Show SMILES FC(F)(F)c1cc(CNC(=O)[C@@H](NCCN2CCCCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C24H27F6N3O/c25-23(26,27)19-13-17(14-20(15-19)24(28,29)30)16-32-22(34)21(18-7-3-1-4-8-18)31-9-12-33-10-5-2-6-11-33/h1,3-4,7-8,13-15,21,31H,2,5-6,9-12,16H2,(H,32,34)/t21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192265
PNG
((2S)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-4-...)
Show SMILES Fc1ccc(cc1)[C@H](CCN1CCC2(CCc3ccccc23)CC1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C32H31F7N2O/c33-26-7-5-22(6-8-26)27(10-14-41-15-12-30(13-16-41)11-9-23-3-1-2-4-28(23)30)29(42)40-20-21-17-24(31(34,35)36)19-25(18-21)32(37,38)39/h1-8,17-19,27H,9-16,20H2,(H,40,42)/t27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192274
PNG
((2S)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-4-...)
Show SMILES CCC1CN(CC[C@H](C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(F)cc2)CCC11C=Cc2ccccc12 |c:39|
Show InChI InChI=1S/C34H33F7N2O/c1-2-25-21-43(16-14-32(25)13-11-24-5-3-4-6-30(24)32)15-12-29(23-7-9-28(35)10-8-23)31(44)42-20-22-17-26(33(36,37)38)19-27(18-22)34(39,40)41/h3-11,13,17-19,25,29H,2,12,14-16,20-21H2,1H3,(H,42,44)/t25?,29-,32?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192269
PNG
(CHEMBL379742 | cis-(S)-N-(3,5-bis(trifluoromethyl)...)
Show SMILES C[C@@H]1CN(CC[C@H](CNCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(F)cc2)CC[C@@H]1c1ccccc1
Show InChI InChI=1S/C31H33F7N2/c1-21-20-40(14-12-29(21)24-5-3-2-4-6-24)13-11-25(23-7-9-28(32)10-8-23)19-39-18-22-15-26(30(33,34)35)17-27(16-22)31(36,37)38/h2-10,15-17,21,25,29,39H,11-14,18-20H2,1H3/t21-,25-,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50187037
PNG
((S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(2-(dimet...)
Show SMILES CN(C)CCN[C@H](C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(F)cc1
Show InChI InChI=1S/C21H22F7N3O/c1-31(2)8-7-29-18(14-3-5-17(22)6-4-14)19(32)30-12-13-9-15(20(23,24)25)11-16(10-13)21(26,27)28/h3-6,9-11,18,29H,7-8,12H2,1-2H3,(H,30,32)/t18-/m0/s1
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n/an/a 720n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192273
PNG
((2S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluor...)
Show SMILES CC1CN(CC[C@H](C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(F)cc2)CCN1c1ccccc1
Show InChI InChI=1S/C30H30F7N3O/c1-20-19-39(13-14-40(20)26-5-3-2-4-6-26)12-11-27(22-7-9-25(31)10-8-22)28(41)38-18-21-15-23(29(32,33)34)17-24(16-21)30(35,36)37/h2-10,15-17,20,27H,11-14,18-19H2,1H3,(H,38,41)/t20?,27-/m0/s1
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n/an/a 780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50187052
PNG
((S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-phenyl-2-...)
Show SMILES FC(F)(F)c1cc(CNC(=O)[C@@H](NCCN2CCC(CC2)c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C30H31F6N3O/c31-29(32,33)25-17-21(18-26(19-25)30(34,35)36)20-38-28(40)27(24-9-5-2-6-10-24)37-13-16-39-14-11-23(12-15-39)22-7-3-1-4-8-22/h1-10,17-19,23,27,37H,11-16,20H2,(H,38,40)/t27-/m0/s1
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n/an/a 830n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192267
PNG
((R)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluoro...)
Show SMILES Fc1ccc(cc1)[C@@H](CCN1CCC(CC1)c1ccccc1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C30H29F7N2O/c31-26-8-6-23(7-9-26)27(12-15-39-13-10-22(11-14-39)21-4-2-1-3-5-21)28(40)38-19-20-16-24(29(32,33)34)18-25(17-20)30(35,36)37/h1-9,16-18,22,27H,10-15,19H2,(H,38,40)/t27-/m1/s1
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n/an/a 930n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192272
PNG
((S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluoro...)
Show SMILES Fc1ccc(cc1)[C@H](CCCN1CCCCC1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H27F7N2O/c26-21-8-6-18(7-9-21)22(5-4-12-34-10-2-1-3-11-34)23(35)33-16-17-13-19(24(27,28)29)15-20(14-17)25(30,31)32/h6-9,13-15,22H,1-5,10-12,16H2,(H,33,35)/t22-/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
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192268
PNG
((R)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluoro...)
Show SMILES C[C@](CCN1CCC(CC1)c1ccccc1)(CNCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(F)cc1
Show InChI InChI=1S/C31H33F7N2/c1-29(25-7-9-28(32)10-8-25,13-16-40-14-11-24(12-15-40)23-5-3-2-4-6-23)21-39-20-22-17-26(30(33,34)35)19-27(18-22)31(36,37)38/h2-10,17-19,24,39H,11-16,20-21H2,1H3/t29-/m0/s1
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n/an/a 1.07E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192279
PNG
((S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluoro...)
Show SMILES Fc1ccc(cc1)[C@H](CCCN1CCC(CC1)c1ccccc1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H31F7N2O/c32-27-10-8-24(9-11-27)28(7-4-14-40-15-12-23(13-16-40)22-5-2-1-3-6-22)29(41)39-20-21-17-25(30(33,34)35)19-26(18-21)31(36,37)38/h1-3,5-6,8-11,17-19,23,28H,4,7,12-16,20H2,(H,39,41)/t28-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192276
PNG
((S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluoro...)
Show SMILES Fc1ccc(cc1)[C@H](CCN1CCCCC1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H25F7N2O/c25-20-6-4-17(5-7-20)21(8-11-33-9-2-1-3-10-33)22(34)32-15-16-12-18(23(26,27)28)14-19(13-16)24(29,30)31/h4-7,12-14,21H,1-3,8-11,15H2,(H,32,34)/t21-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50192277
PNG
((2S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluor...)
Show SMILES CC(C[C@H](CNCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(F)cc1)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C31H33F7N2/c1-21(40-13-11-25(12-14-40)23-5-3-2-4-6-23)15-26(24-7-9-29(32)10-8-24)20-39-19-22-16-27(30(33,34)35)18-28(17-22)31(36,37)38/h2-10,16-18,21,25-26,39H,11-15,19-20H2,1H3/t21?,26-/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells

J Med Chem 49: 4801-4 (2006)


Article DOI: 10.1021/jm060439n
BindingDB Entry DOI: 10.7270/Q2VQ329M
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%