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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 251.2
BDBM50138375Purchase		Wt: 258.3
BDBM50138248		Wt: 258.3
BDBM50138250		Wt: 244.3
BDBM50138251		Wt: 248.2
BDBM50138252
Wt: 244.3
BDBM50138255		Wt: 248.2
BDBM50138256		Wt: 230.3
BDBM50138257		Wt: 244.3
BDBM50138259		Wt: 246.3
BDBM50138274
Wt: 250.7
BDBM50138275		Wt: 250.7
BDBM50138276		Wt: 262.3
BDBM50138244		Wt: 258.3
BDBM50138247		Wt: 258.3
BDBM50138249
Displayed 1 to 15 (of 2139 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 15 hits in this display   
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))		BDBM50138247
PNG
(CHEMBL3753178)
Show SMILES C[C@H]1CC=C(C(O)=O)[C@@](C)(C1)c1cc(C)cc(C)c1 |r,t:3|
Show InChI InChI=1S/C17H22O2/c1-11-5-6-15(16(18)19)17(4,10-11)14-8-12(2)7-13(3)9-14/h6-9,11H,5,10H2,1-4H3,(H,18,19)/t11-,17-/m0/s1
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n/an/a 301n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138248
PNG
(CHEMBL3752640)
Show SMILES C[C@H]1CC=C(C(O)=O)[C@@](C)(C1)c1ccc(C)c(C)c1 |r,t:3|
Show InChI InChI=1S/C17H22O2/c1-11-5-8-15(16(18)19)17(4,10-11)14-7-6-12(2)13(3)9-14/h6-9,11H,5,10H2,1-4H3,(H,18,19)/t11-,17-/m0/s1
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n/an/a 328n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138249
PNG
(CHEMBL3754155)
Show SMILES C[C@H]1CC=C(C(O)=O)[C@@](C)(C1)c1cc(C)ccc1C |r,t:3|
Show InChI InChI=1S/C17H22O2/c1-11-5-7-13(3)15(9-11)17(4)10-12(2)6-8-14(17)16(18)19/h5,7-9,12H,6,10H2,1-4H3,(H,18,19)/t12-,17+/m0/s1
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n/an/a 550n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138255
PNG
(CHEMBL3753719)
Show SMILES C[C@H]1CC=C(C(O)=O)[C@@](C)(C1)c1cccc(C)c1 |r,t:3|
Show InChI InChI=1S/C16H20O2/c1-11-5-4-6-13(9-11)16(3)10-12(2)7-8-14(16)15(17)18/h4-6,8-9,12H,7,10H2,1-3H3,(H,17,18)/t12-,16-/m0/s1
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n/an/a 928n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138252
PNG
(CHEMBL3753563)
Show SMILES C[C@H]1CC=C(C(O)=O)[C@@](C)(C1)c1ccc(F)cc1 |r,t:3|
Show InChI InChI=1S/C15H17FO2/c1-10-3-8-13(14(17)18)15(2,9-10)11-4-6-12(16)7-5-11/h4-8,10H,3,9H2,1-2H3,(H,17,18)/t10-,15-/m0/s1
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n/an/a 1.69E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138375
PNG
(1-Benzyl-1H-indole-2-carboxylic acid | CHEMBL33639...)
Show SMILES OC(=O)c1cc2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C16H13NO2/c18-16(19)15-10-13-8-4-5-9-14(13)17(15)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19)
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n/an/a 1.70E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 2

Bioorg Med Chem Lett 14: 405-8 (2003)


BindingDB Entry DOI: 10.7270/Q21G0KPR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138251
PNG
(CHEMBL3754349)
Show SMILES C[C@H]1CC=C(C(O)=O)[C@@](C)(C1)c1ccc(C)cc1 |r,t:3|
Show InChI InChI=1S/C16H20O2/c1-11-4-7-13(8-5-11)16(3)10-12(2)6-9-14(16)15(17)18/h4-5,7-9,12H,6,10H2,1-3H3,(H,17,18)/t12-,16-/m0/s1
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n/an/a 2.64E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138275
PNG
(CHEMBL3753509)
Show SMILES C[C@]1(CCCC=C1C(O)=O)c1cccc(Cl)c1 |r,c:5|
Show InChI InChI=1S/C14H15ClO2/c1-14(10-5-4-6-11(15)9-10)8-3-2-7-12(14)13(16)17/h4-7,9H,2-3,8H2,1H3,(H,16,17)/t14-/m0/s1
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n/an/a 2.97E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138276
PNG
(CHEMBL3754549)
Show SMILES C[C@]1(CCCC=C1C(O)=O)c1ccc(Cl)cc1 |r,c:5|
Show InChI InChI=1S/C14H15ClO2/c1-14(10-5-7-11(15)8-6-10)9-3-2-4-12(14)13(16)17/h4-8H,2-3,9H2,1H3,(H,16,17)/t14-/m0/s1
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n/an/a 3.42E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138256
PNG
(CHEMBL3753474)
Show SMILES C[C@H]1CC=C(C(O)=O)[C@@](C)(C1)c1cccc(F)c1 |r,t:3|
Show InChI InChI=1S/C15H17FO2/c1-10-6-7-13(14(17)18)15(2,9-10)11-4-3-5-12(16)8-11/h3-5,7-8,10H,6,9H2,1-2H3,(H,17,18)/t10-,15-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138250
PNG
(CHEMBL3752652)
Show SMILES C[C@H]1CC=C(C(O)=O)[C@@](C)(C1)c1cccc(C)c1C |r,t:3|
Show InChI InChI=1S/C17H22O2/c1-11-8-9-15(16(18)19)17(4,10-11)14-7-5-6-12(2)13(14)3/h5-7,9,11H,8,10H2,1-4H3,(H,18,19)/t11-,17-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138259
PNG
(CHEMBL3753683)
Show SMILES Cc1ccc(cc1C)[C@]1(C)CCCC=C1C(O)=O |r,c:14|
Show InChI InChI=1S/C16H20O2/c1-11-7-8-13(10-12(11)2)16(3)9-5-4-6-14(16)15(17)18/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)/t16-/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138257
PNG
(CHEMBL3752110)
Show SMILES C[C@H]1CC=C(C(O)=O)[C@@](C)(C1)c1ccccc1 |r,t:3|
Show InChI InChI=1S/C15H18O2/c1-11-8-9-13(14(16)17)15(2,10-11)12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,16,17)/t11-,15-/m0/s1
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n/an/a 9.74E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138244
PNG
(CHEMBL3752398)
Show SMILES C[C@H]1CC=C(C(O)=O)[C@@](C)(C1)c1ccc(F)c(C)c1 |r,t:3|
Show InChI InChI=1S/C16H19FO2/c1-10-4-6-13(15(18)19)16(3,9-10)12-5-7-14(17)11(2)8-12/h5-8,10H,4,9H2,1-3H3,(H,18,19)/t10-,16-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50138274
PNG
(CHEMBL3752614)
Show SMILES COc1ccccc1[C@]1(C)CCCC=C1C(O)=O |r,c:14|
Show InChI InChI=1S/C15H18O3/c1-15(10-6-5-8-12(15)14(16)17)11-7-3-4-9-13(11)18-2/h3-4,7-9H,5-6,10H2,1-2H3,(H,16,17)/t15-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay

Bioorg Med Chem Lett 26: 662-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.051
BindingDB Entry DOI: 10.7270/Q2X068VS
More data for this
Ligand-Target Pair