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Compile Data Set for Download or QSAR

Found 358 hits with Last Name = 'o''neill' and Initial = 'jc'   
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))
BDBM50012008
PNG
(CHEMBL3263286)
Show SMILES CNC(=O)c1cccc(c1)C1CCN(CC1)[C@@H]1C[C@H]2OCC[C@]2(C1)C(=O)N1COc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1/C30H34F3N3O4/c1-34-27(37)21-4-2-3-20(13-21)19-7-10-35(11-8-19)24-15-26-29(16-24,9-12-39-26)28(38)36-17-22-14-23(30(31,32)33)5-6-25(22)40-18-36/h2-6,13-14,19,24,26H,7-12,15-18H2,1H3,(H,34,37)/t24-,26-,29-/s2
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n/an/a 0.25n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50012003
PNG
(CHEMBL3263282)
Show SMILES FC(F)(F)c1cnc2CCN(Cc2c1)C(=O)[C@@]12CCO[C@@H]1C[C@H](C2)N1CCC(CC1)c1ccccc1
Show InChI InChI=1/C28H32F3N3O2/c29-28(30,31)22-14-21-18-34(12-8-24(21)32-17-22)26(35)27-9-13-36-25(27)15-23(16-27)33-10-6-20(7-11-33)19-4-2-1-3-5-19/h1-5,14,17,20,23,25H,6-13,15-16,18H2/t23-,25-,27-/s2
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n/an/a 1.5n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011988
PNG
(CHEMBL3263270)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2OCC[C@]2(C1)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1/C24H31F3N2O4/c1-31-20-14-32-8-5-19(20)28-18-11-21-23(12-18,6-9-33-21)22(30)29-7-4-15-2-3-17(24(25,26)27)10-16(15)13-29/h2-3,10,18-21,28H,4-9,11-14H2,1H3/t18-,19?,20?,21-,23-/s2
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n/an/a 2n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389319
PNG
(CHEMBL2063924)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CNC2)C1
Show InChI InChI=1S/C23H28N8S/c1-32-17-5-3-2-4-16(17)28-21-18-19(20(27-14-26-18)25-10-15-6-7-15)29-22(30-21)31-9-8-23(13-31)11-24-12-23/h2-5,14-15,24H,6-13H2,1H3,(H,25,26,27)(H,28,29,30)
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n/an/a 2n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011821
PNG
(CHEMBL3263256)
Show SMILES CCC1C[C@]2(C[C@@H](C[C@H]2O1)NC1CCOCC1OC)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1/C25H34F3N3O4/c1-3-18-11-24(10-17(9-22(24)35-18)30-20-5-7-34-14-21(20)33-2)23(32)31-6-4-19-15(13-31)8-16(12-29-19)25(26,27)28/h8,12,17-18,20-22,30H,3-7,9-11,13-14H2,1-2H3/t17-,18?,20?,21?,22-,24+/s2
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n/an/a 4n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011986
PNG
(CHEMBL3263268)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1/C23H30F3N3O4/c1-31-19-13-32-6-3-18(19)28-16-9-20-22(10-16,4-7-33-20)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3/t16-,18+,19-,20-,22-/s2
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n/an/a 6.5n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011990
PNG
(CHEMBL3263272)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@]2(C1)C(=O)N1COc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1/C23H29F3N2O5/c1-30-19-12-31-6-4-17(19)27-16-9-20-22(10-16,5-7-32-20)21(29)28-11-14-8-15(23(24,25)26)2-3-18(14)33-13-28/h2-3,8,16-17,19-20,27H,4-7,9-13H2,1H3/t16-,17+,19-,20-,22-/s2
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n/an/a 6.60n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380257
PNG
(CHEMBL2017253)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CC2(CNC2)C1
Show InChI InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 8n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011987
PNG
(CHEMBL3263269)
Show SMILES CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1/C23H30F3N3O4/c1-31-19-13-32-6-3-18(19)28-16-9-20-22(10-16,4-7-33-20)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3/t16-,18-,19+,20-,22-/s2
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n/an/a 8.70n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 expressed in THP1 cells assessed as inhibition of MCP-1 induced chemotaxis


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011987
PNG
(CHEMBL3263269)
Show SMILES CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1/C23H30F3N3O4/c1-31-19-13-32-6-3-18(19)28-16-9-20-22(10-16,4-7-33-20)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3/t16-,18-,19+,20-,22-/s2
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n/an/a 11n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen-related receptor alpha


(Homo sapiens (Human))
BDBM50336739
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c2ccccc12
Show InChI InChI=1S/C23H17NO6S/c1-28-19-11-13(12-20-21(25)24-23(27)31-20)7-9-18(19)30-17-10-8-16(22(26)29-2)14-5-3-4-6-15(14)17/h3-12H,1-2H3,(H,24,25,27)/b20-12-
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n/an/a 13n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011967
PNG
(CHEMBL3263259)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2OC(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)c1ccccc1
Show InChI InChI=1/C29H34F3N3O4/c1-37-25-17-38-10-8-23(25)34-21-12-26-28(13-21,14-24(39-26)18-5-3-2-4-6-18)27(36)35-9-7-22-19(16-35)11-20(15-33-22)29(30,31)32/h2-6,11,15,21,23-26,34H,7-10,12-14,16-17H2,1H3/t21-,23?,24?,25?,26-,28+/s2
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n/an/a 14n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011986
PNG
(CHEMBL3263268)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1/C23H30F3N3O4/c1-31-19-13-32-6-3-18(19)28-16-9-20-22(10-16,4-7-33-20)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3/t16-,18+,19-,20-,22-/s2
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n/an/a 14n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 expressed in THP1 cells assessed as inhibition of MCP-1 induced chemotaxis


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389323
PNG
(CHEMBL2063925)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CCNCC2)CC1
Show InChI InChI=1S/C26H34N8S/c1-35-20-5-3-2-4-19(20)31-24-21-22(23(30-17-29-21)28-16-18-6-7-18)32-25(33-24)34-14-10-26(11-15-34)8-12-27-13-9-26/h2-5,17-18,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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n/an/a 15n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011820
PNG
(CHEMBL3263255)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2OCC[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1/C23H30F3N3O4/c1-31-19-13-32-6-3-18(19)28-16-9-20-22(10-16,4-7-33-20)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3/t16-,18?,19?,20-,22-/s2
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n/an/a 16n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens (Human))
BDBM50336759
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-5-14(15)30-13-6-4-11(18(26)29-2)9-12(13)20(21,22)23/h3-9H,1-2H3,(H,24,25,27)/b16-8-
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n/an/a 16n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50424007
PNG
(CHEMBL2313768)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CCC[C@]2(C1)C(=O)N1CCc2ccc(OC(F)(F)F)cc2C1
Show InChI InChI=1/C25H33F3N2O4/c1-32-22-15-33-10-7-21(22)29-19-12-18-3-2-8-24(18,13-19)23(31)30-9-6-16-4-5-20(11-17(16)14-30)34-25(26,27)28/h4-5,11,18-19,21-22,29H,2-3,6-10,12-15H2,1H3/t18-,19-,21?,22?,24-/s2
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n/an/a 16n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to human CCR2


Bioorg Med Chem Lett 23: 351-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.069
BindingDB Entry DOI: 10.7270/Q27S7Q2Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011903
PNG
(CHEMBL3263258)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2OC(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C1CC1
Show InChI InChI=1/C26H34F3N3O4/c1-34-22-14-35-7-5-20(22)31-18-9-23-25(10-18,11-21(36-23)15-2-3-15)24(33)32-6-4-19-16(13-32)8-17(12-30-19)26(27,28)29/h8,12,15,18,20-23,31H,2-7,9-11,13-14H2,1H3/t18-,20?,21?,22?,23-,25+/s2
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n/an/a 16n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446850
PNG
(CHEMBL3115109)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(=O)OCCNC(C)=O
Show InChI InChI=1/C28H38F3N5O6/c1-17(37)32-5-8-42-26(39)36-14-20-10-21(34-23-4-7-41-15-24(23)40-2)11-27(20,16-36)25(38)35-6-3-22-18(13-35)9-19(12-33-22)28(29,30)31/h9,12,20-21,23-24,34H,3-8,10-11,13-16H2,1-2H3,(H,32,37)/t20-,21+,23?,24?,27-/s2
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n/an/a 18n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50424003
PNG
(CHEMBL2313772)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2C[C@H](Cl)C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1/C24H31ClF3N3O3/c1-33-21-13-34-5-3-20(21)30-18-8-15-7-17(25)9-23(15,10-18)22(32)31-4-2-19-14(12-31)6-16(11-29-19)24(26,27)28/h6,11,15,17-18,20-21,30H,2-5,7-10,12-13H2,1H3/t15-,17+,18-,20?,21?,23-/s2
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n/an/a 20n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to human CCR2


Bioorg Med Chem Lett 23: 351-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.069
BindingDB Entry DOI: 10.7270/Q27S7Q2Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446854
PNG
(CHEMBL3115105)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(=O)OCC(C)C
Show InChI InChI=1/C28H39F3N4O5/c1-17(2)14-40-26(37)35-13-20-9-21(33-23-5-7-39-15-24(23)38-3)10-27(20,16-35)25(36)34-6-4-22-18(12-34)8-19(11-32-22)28(29,30)31/h8,11,17,20-21,23-24,33H,4-7,9-10,12-16H2,1-3H3/t20-,21+,23?,24?,27-/s2
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n/an/a 21n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50424031
PNG
(CHEMBL2313764)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1/C24H32F3N3O3/c1-32-21-14-33-8-5-20(21)29-18-10-16-3-2-6-23(16,11-18)22(31)30-7-4-19-15(13-30)9-17(12-28-19)24(25,26)27/h9,12,16,18,20-21,29H,2-8,10-11,13-14H2,1H3/t16-,18-,20+,21-,23-/s2
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n/an/a 22n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 (unknown origin) assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 23: 351-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.069
BindingDB Entry DOI: 10.7270/Q27S7Q2Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50424005
PNG
(CHEMBL2313770)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2C[C@H](F)C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1/C24H31F4N3O3/c1-33-21-13-34-5-3-20(21)30-18-8-15-7-17(25)9-23(15,10-18)22(32)31-4-2-19-14(12-31)6-16(11-29-19)24(26,27)28/h6,11,15,17-18,20-21,30H,2-5,7-10,12-13H2,1H3/t15-,17+,18-,20?,21?,23-/s2
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n/an/a 23n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to human CCR2


Bioorg Med Chem Lett 23: 351-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.069
BindingDB Entry DOI: 10.7270/Q27S7Q2Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50424032
PNG
(CHEMBL2313765)
Show SMILES CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1/C24H32F3N3O3/c1-32-21-14-33-8-5-20(21)29-18-10-16-3-2-6-23(16,11-18)22(31)30-7-4-19-15(13-30)9-17(12-28-19)24(25,26)27/h9,12,16,18,20-21,29H,2-8,10-11,13-14H2,1H3/t16-,18-,20-,21+,23-/s2
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n/an/a 24n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 (unknown origin) assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 23: 351-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.069
BindingDB Entry DOI: 10.7270/Q27S7Q2Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446863
PNG
(CHEMBL3115096)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(N)=O
Show InChI InChI=1/C24H32F3N5O4/c1-35-20-12-36-5-3-19(20)30-17-7-16-11-32(22(28)34)13-23(16,8-17)21(33)31-4-2-18-14(10-31)6-15(9-29-18)24(25,26)27/h6,9,16-17,19-20,30H,2-5,7-8,10-13H2,1H3,(H2,28,34)/t16-,17+,19?,20?,23-/s2
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n/an/a 27n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011989
PNG
(CHEMBL3263271)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2OCC[C@]2(C1)C(=O)N1CCc2ncc(OC(F)(F)F)cc2C1
Show InChI InChI=1/C23H30F3N3O5/c1-31-19-13-32-6-3-18(19)28-15-9-20-22(10-15,4-7-33-20)21(30)29-5-2-17-14(12-29)8-16(11-27-17)34-23(24,25)26/h8,11,15,18-20,28H,2-7,9-10,12-13H2,1H3/t15-,18?,19?,20-,22-/s2
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n/an/a 27n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446849
PNG
(CHEMBL3115110)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(=O)OCCN1CCCC1
Show InChI InChI=1/C30H42F3N5O5/c1-41-26-18-42-10-5-25(26)35-23-13-22-17-38(28(40)43-11-9-36-6-2-3-7-36)19-29(22,14-23)27(39)37-8-4-24-20(16-37)12-21(15-34-24)30(31,32)33/h12,15,22-23,25-26,35H,2-11,13-14,16-19H2,1H3/t22-,23+,25?,26?,29-/s2
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n/an/a 28n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389321
PNG
(CHEMBL2063927)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)N1CCNCC1
Show InChI InChI=1S/C26H35N9S/c1-36-21-5-3-2-4-20(21)31-25-22-23(24(30-17-29-22)28-16-18-6-7-18)32-26(33-25)35-12-8-19(9-13-35)34-14-10-27-11-15-34/h2-5,17-19,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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n/an/a 28n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50011969
PNG
(CHEMBL3263261)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2SCC[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1/C23H30F3N3O3S/c1-31-19-13-32-6-3-18(19)28-16-9-20-22(10-16,4-7-33-20)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3/t16-,18?,19?,20-,22-/s2
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n/an/a 29n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446859
PNG
(CHEMBL3115100)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(N)=NC#N
Show InChI InChI=1/C25H32F3N7O3/c1-37-21-12-38-5-3-20(21)33-18-7-17-11-35(23(30)32-14-29)13-24(17,8-18)22(36)34-4-2-19-15(10-34)6-16(9-31-19)25(26,27)28/h6,9,17-18,20-21,33H,2-5,7-8,10-13H2,1H3,(H2,30,32)/t17-,18+,20?,21?,24-/s2
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n/an/a 29n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50012001
PNG
(CHEMBL3263280)
Show SMILES COC1COCCC1N(C)[C@@H]1C[C@H]2OCC[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1/C24H32F3N3O4/c1-29(19-4-7-33-14-20(19)32-2)17-10-21-23(11-17,5-8-34-21)22(31)30-6-3-18-15(13-30)9-16(12-28-18)24(25,26)27/h9,12,17,19-21H,3-8,10-11,13-14H2,1-2H3/t17-,19?,20?,21-,23-/s2
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n/an/a 30n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446867
PNG
(CHEMBL3115272)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(=O)\C=C\c1ccccc1
Show InChI InChI=1/C32H37F3N4O4/c1-42-28-19-43-12-10-27(28)37-25-14-24-18-39(29(40)8-7-21-5-3-2-4-6-21)20-31(24,15-25)30(41)38-11-9-26-22(17-38)13-23(16-36-26)32(33,34)35/h2-8,13,16,24-25,27-28,37H,9-12,14-15,17-20H2,1H3/b8-7+/t24-,25+,27?,28?,31-/s2
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n/an/a 30n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to CCR2 receptor (unknown origin)


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389322
PNG
(CHEMBL2063929)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C27H37N9S/c1-34-13-15-35(16-14-34)20-9-11-36(12-10-20)27-32-24-23(29-18-30-25(24)28-17-19-7-8-19)26(33-27)31-21-5-3-4-6-22(21)37-2/h3-6,18-20H,7-17H2,1-2H3,(H,28,29,30)(H,31,32,33)
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n/an/a 30n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446851
PNG
(CHEMBL3115108)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(=O)OCCC1CCOCC1
Show InChI InChI=1/C31H43F3N4O6/c1-41-27-18-43-10-6-26(27)36-24-13-23-17-38(29(40)44-11-5-20-3-8-42-9-4-20)19-30(23,14-24)28(39)37-7-2-25-21(16-37)12-22(15-35-25)31(32,33)34/h12,15,20,23-24,26-27,36H,2-11,13-14,16-19H2,1H3/t23-,24+,26?,27?,30-/s2
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n/an/a 31n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to CCR2 receptor (unknown origin)


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446852
PNG
(CHEMBL3115107)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(=O)OCC1CCOCC1
Show InChI InChI=1/C30H41F3N4O6/c1-40-26-17-42-9-5-25(26)35-23-11-22-15-37(28(39)43-16-19-3-7-41-8-4-19)18-29(22,12-23)27(38)36-6-2-24-20(14-36)10-21(13-34-24)30(31,32)33/h10,13,19,22-23,25-26,35H,2-9,11-12,14-18H2,1H3/t22-,23+,25?,26?,29-/s2
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n/an/a 32n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to CCR2 receptor (unknown origin)


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446851
PNG
(CHEMBL3115108)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(=O)OCCC1CCOCC1
Show InChI InChI=1/C31H43F3N4O6/c1-41-27-18-43-10-6-26(27)36-24-13-23-17-38(29(40)44-11-5-20-3-8-42-9-4-20)19-30(23,14-24)28(39)37-7-2-25-21(16-37)12-22(15-35-25)31(32,33)34/h12,15,20,23-24,26-27,36H,2-11,13-14,16-19H2,1H3/t23-,24+,26?,27?,30-/s2
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n/an/a 32n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446849
PNG
(CHEMBL3115110)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(=O)OCCN1CCCC1
Show InChI InChI=1/C30H42F3N5O5/c1-41-26-18-42-10-5-25(26)35-23-13-22-17-38(28(40)43-11-9-36-6-2-3-7-36)19-29(22,14-23)27(39)37-8-4-24-20(16-37)12-21(15-34-24)30(31,32)33/h12,15,22-23,25-26,35H,2-11,13-14,16-19H2,1H3/t22-,23+,25?,26?,29-/s2
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n/an/a 33n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to CCR2 receptor (unknown origin)


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446867
PNG
(CHEMBL3115272)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(=O)\C=C\c1ccccc1
Show InChI InChI=1/C32H37F3N4O4/c1-42-28-19-43-12-10-27(28)37-25-14-24-18-39(29(40)8-7-21-5-3-2-4-6-21)20-31(24,15-25)30(41)38-11-9-26-22(17-38)13-23(16-36-26)32(33,34)35/h2-8,13,16,24-25,27-28,37H,9-12,14-15,17-20H2,1H3/b8-7+/t24-,25+,27?,28?,31-/s2
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n/an/a 33n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50424009
PNG
(CHEMBL2314054)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CCC[C@]2(C1)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1/C25H33F3N2O3/c1-32-22-15-33-10-7-21(22)29-20-12-18-3-2-8-24(18,13-20)23(31)30-9-6-16-4-5-19(25(26,27)28)11-17(16)14-30/h4-5,11,18,20-22,29H,2-3,6-10,12-15H2,1H3/t18-,20-,21?,22?,24-/s2
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n/an/a 34n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to human CCR2


Bioorg Med Chem Lett 23: 351-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.069
BindingDB Entry DOI: 10.7270/Q27S7Q2Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446854
PNG
(CHEMBL3115105)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(=O)OCC(C)C
Show InChI InChI=1/C28H39F3N4O5/c1-17(2)14-40-26(37)35-13-20-9-21(33-23-5-7-39-15-24(23)38-3)10-27(20,16-35)25(36)34-6-4-22-18(12-34)8-19(11-32-22)28(29,30)31/h8,11,17,20-21,23-24,33H,4-7,9-10,12-16H2,1-3H3/t20-,21+,23?,24?,27-/s2
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n/an/a 35n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to CCR2 receptor (unknown origin)


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50012007
PNG
(CHEMBL3263285)
Show SMILES OC(=O)c1cccc(c1)C1CCN(CC1)[C@@H]1C[C@H]2OCC[C@]2(C1)C(=O)N1COc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1/C29H31F3N2O5/c30-29(31,32)22-4-5-24-21(13-22)16-34(17-39-24)27(37)28-8-11-38-25(28)14-23(15-28)33-9-6-18(7-10-33)19-2-1-3-20(12-19)26(35)36/h1-5,12-13,18,23,25H,6-11,14-17H2,(H,35,36)/t23-,25-,28-/s2
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n/an/a 35n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells


Bioorg Med Chem Lett 24: 2137-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.036
BindingDB Entry DOI: 10.7270/Q2TH8P7P
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens (Human))
BDBM50336760
PNG
(5-[4-(2,4-Bis-trifluoromethylphenoxy)-3-methoxyben...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H11F6NO4S/c1-29-14-6-9(7-15-16(27)26-17(28)31-15)2-4-13(14)30-12-5-3-10(18(20,21)22)8-11(12)19(23,24)25/h2-8H,1H3,(H,26,27,28)/b15-7-
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n/an/a 36n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446859
PNG
(CHEMBL3115100)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(N)=NC#N
Show InChI InChI=1/C25H32F3N7O3/c1-37-21-12-38-5-3-20(21)33-18-7-17-11-35(23(30)32-14-29)13-24(17,8-18)22(36)34-4-2-19-15(10-34)6-16(9-31-19)25(26,27)28/h6,9,17-18,20-21,33H,2-5,7-8,10-13H2,1H3,(H2,30,32)/t17-,18+,20?,21?,24-/s2
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n/an/a 37n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to CCR2 receptor (unknown origin)


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446865
PNG
(CHEMBL3115274)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(=O)C#CC1CC1
Show InChI InChI=1/C29H35F3N4O4/c1-39-25-16-40-9-7-24(25)34-22-11-21-15-36(26(37)5-4-18-2-3-18)17-28(21,12-22)27(38)35-8-6-23-19(14-35)10-20(13-33-23)29(30,31)32/h10,13,18,21-22,24-25,34H,2-3,6-9,11-12,14-17H2,1H3/t21-,22+,24?,25?,28-/s2
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n/an/a 39n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389311
PNG
(CHEMBL2063916)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNC(C)(C)C1
Show InChI InChI=1S/C23H30N8S/c1-23(2)13-31(11-10-27-23)22-29-19-18(25-14-26-20(19)24-12-15-8-9-15)21(30-22)28-16-6-4-5-7-17(16)32-3/h4-7,14-15,27H,8-13H2,1-3H3,(H,24,25,26)(H,28,29,30)
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n/an/a 40n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)/b16-8-
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n/an/a 40n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446853
PNG
(CHEMBL3115106)
Show SMILES COCCOC(=O)N1C[C@@H]2C[C@H](C[C@@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)NC1CCOCC1OC
Show InChI InChI=1/C27H37F3N4O6/c1-37-7-8-40-25(36)34-14-19-10-20(32-22-4-6-39-15-23(22)38-2)11-26(19,16-34)24(35)33-5-3-21-17(13-33)9-18(12-31-21)27(28,29)30/h9,12,19-20,22-23,32H,3-8,10-11,13-16H2,1-2H3/t19-,20+,22?,23?,26-/s2
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n/an/a 41n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50446848
PNG
(CHEMBL3115111)
Show SMILES COC1COCCC1N[C@@H]1C[C@H]2CN(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C(=O)OCCN1CCOCC1
Show InChI InChI=1/C30H42F3N5O6/c1-41-26-18-43-8-3-25(26)35-23-13-22-17-38(28(40)44-11-7-36-5-9-42-10-6-36)19-29(22,14-23)27(39)37-4-2-24-20(16-37)12-21(15-34-24)30(31,32)33/h12,15,22-23,25-26,35H,2-11,13-14,16-19H2,1H3/t22-,23+,25?,26?,29-/s2
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n/an/a 41n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to CCR2 receptor (unknown origin)


Bioorg Med Chem Lett 24: 1239-42 (2014)


Article DOI: 10.1016/j.bmcl.2013.05.024
BindingDB Entry DOI: 10.7270/Q2DR2X0V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389318
PNG
(CHEMBL2063923)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CCNC2)C1
Show InChI InChI=1/C24H30N8S/c1-33-18-5-3-2-4-17(18)29-22-19-20(21(28-15-27-19)26-12-16-6-7-16)30-23(31-22)32-11-9-24(14-32)8-10-25-13-24/h2-5,15-16,25H,6-14H2,1H3,(H,26,27,28)(H,29,30,31)
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n/an/a 43n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
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