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PubMed code 21316220

Compile data set for download or QSAR
Found 34 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))		BDBM50338145
PNG
((1S,4S)-tert-butyl 5-((1S,3R)-1-isopropyl-3-((3S,4...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C25H43N3O5/c1-16(2)25(9-7-17(12-25)26-20-8-10-32-15-21(20)31-6)22(29)27-13-19-11-18(27)14-28(19)23(30)33-24(3,4)5/h16-21,26H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,25+/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50337619
PNG
(((1S,3R)-1-isopropyl-3-((3S,4S)-3-methoxytetrahydr...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-19(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,17,19-21,30H,4,6-7,9-13,15-16H2,1-3H3/t19-,20+,21-,24+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338141
PNG
((1S,4S)-cyclopentyl 5-((1S,3R)-3-(3-fluorotetrahyd...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC1CCCC1 |r|
Show InChI InChI=1S/C25H40FN3O4/c1-16(2)25(9-7-17(12-25)27-22-8-10-32-15-21(22)26)23(30)28-13-19-11-18(28)14-29(19)24(31)33-20-5-3-4-6-20/h16-22,27H,3-15H2,1-2H3/t17-,18+,19+,21?,22?,25+/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338135
PNG
((1S,4S)-1,1,1-trifluoropropan-2-yl 5-((1S,3R)-3-(3...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)C(F)(F)F |r|
Show InChI InChI=1S/C23H35F4N3O4/c1-13(2)22(6-4-15(9-22)28-19-5-7-33-12-18(19)24)20(31)29-10-17-8-16(29)11-30(17)21(32)34-14(3)23(25,26)27/h13-19,28H,4-12H2,1-3H3/t14?,15-,16+,17+,18?,19?,22+/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338129
PNG
((1S,4S)-1,1,1-trifluoropropan-2-yl 5-((1S,3R)-1-is...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)C(F)(F)F |r|
Show InChI InChI=1S/C23H36F3N3O4/c1-14(2)22(7-4-17(11-22)27-16-5-8-32-9-6-16)20(30)28-12-19-10-18(28)13-29(19)21(31)33-15(3)23(24,25)26/h14-19,27H,4-13H2,1-3H3/t15?,17-,18+,19+,22+/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338125
PNG
((1S,4S)-tert-butyl 5-((1S,3R)-3-(3-fluorotetrahydr...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C24H40FN3O4/c1-15(2)24(8-6-16(11-24)26-20-7-9-31-14-19(20)25)21(29)27-12-18-10-17(27)13-28(18)22(30)32-23(3,4)5/h15-20,26H,6-14H2,1-5H3/t16-,17+,18+,19?,20?,24+/m1/s1
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n/an/a 4.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338142
PNG
((1S,4S)-isobutyl 5-((1S,3R)-3-(3-fluorotetrahydro-...)
Show SMILES CC(C)COC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@]1(CC[C@H](C1)NC1CCOCC1F)C(C)C |r|
Show InChI InChI=1S/C24H40FN3O4/c1-15(2)13-32-23(30)28-12-18-9-19(28)11-27(18)22(29)24(16(3)4)7-5-17(10-24)26-21-6-8-31-14-20(21)25/h15-21,26H,5-14H2,1-4H3/t17-,18+,19+,20?,21?,24+/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338146
PNG
((1S,4S)-tert-butyl 5-((1S,3R)-1-isopropyl-3-(tetra...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C24H41N3O4/c1-16(2)24(9-6-18(13-24)25-17-7-10-30-11-8-17)21(28)26-14-20-12-19(26)15-27(20)22(29)31-23(3,4)5/h16-20,25H,6-15H2,1-5H3/t18-,19+,20+,24+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338124
PNG
(((1S,4S)-5-benzoyl-2,5-diazabicyclo[2.2.1]heptan-2...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H39N3O4/c1-18(2)27(11-9-20(14-27)28-23-10-12-34-17-24(23)33-3)26(32)30-16-21-13-22(30)15-29(21)25(31)19-7-5-4-6-8-19/h4-8,18,20-24,28H,9-17H2,1-3H3/t20-,21+,22+,23+,24-,27+/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338123
PNG
(((1S,4S)-5-(cyclopentanecarbonyl)-2,5-diazabicyclo...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCCC1 |r|
Show InChI InChI=1S/C26H43N3O4/c1-17(2)26(10-8-19(13-26)27-22-9-11-33-16-23(22)32-3)25(31)29-15-20-12-21(29)14-28(20)24(30)18-6-4-5-7-18/h17-23,27H,4-16H2,1-3H3/t19-,20+,21+,22+,23-,26+/m1/s1
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n/an/a 8.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338123
PNG
(((1S,4S)-5-(cyclopentanecarbonyl)-2,5-diazabicyclo...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCCC1 |r|
Show InChI InChI=1S/C26H43N3O4/c1-17(2)26(10-8-19(13-26)27-22-9-11-33-16-23(22)32-3)25(31)29-15-20-12-21(29)14-28(20)24(30)18-6-4-5-7-18/h17-23,27H,4-16H2,1-3H3/t19-,20+,21+,22+,23-,26+/m1/s1
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n/an/a 11.1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338128
PNG
(((1S,4S)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCCCC1 |r|
Show InChI InChI=1S/C26H43N3O3/c1-18(2)26(11-8-21(15-26)27-20-9-12-32-13-10-20)25(31)29-17-22-14-23(29)16-28(22)24(30)19-6-4-3-5-7-19/h18-23,27H,3-17H2,1-2H3/t21-,22+,23+,26+/m1/s1
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n/an/a 11.6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338122
PNG
(((1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCC1 |r|
Show InChI InChI=1S/C25H41N3O4/c1-16(2)25(9-7-18(12-25)26-21-8-10-32-15-22(21)31-3)24(30)28-14-19-11-20(28)13-27(19)23(29)17-5-4-6-17/h16-22,26H,4-15H2,1-3H3/t18-,19+,20+,21+,22-,25+/m1/s1
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n/an/a 11.7n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338124
PNG
(((1S,4S)-5-benzoyl-2,5-diazabicyclo[2.2.1]heptan-2...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H39N3O4/c1-18(2)27(11-9-20(14-27)28-23-10-12-34-17-24(23)33-3)26(32)30-16-21-13-22(30)15-29(21)25(31)19-7-5-4-6-8-19/h4-8,18,20-24,28H,9-17H2,1-3H3/t20-,21+,22+,23+,24-,27+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338120
PNG
(((1S,4S)-5-(cyclopentanecarbonyl)-2,5-diazabicyclo...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCCC1 |r|
Show InChI InChI=1S/C25H41N3O3/c1-17(2)25(10-7-20(14-25)26-19-8-11-31-12-9-19)24(30)28-16-21-13-22(28)15-27(21)23(29)18-5-3-4-6-18/h17-22,26H,3-16H2,1-2H3/t20-,21+,22+,25+/m1/s1
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n/an/a 12.2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338136
PNG
(4,4,4-trifluoro-1-((1S,4S)-5-((1S,3R)-3-(3-fluorot...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CC(C)C(F)(F)F |r|
Show InChI InChI=1S/C24H37F4N3O3/c1-14(2)23(6-4-16(10-23)29-20-5-7-34-13-19(20)25)22(33)31-12-17-9-18(31)11-30(17)21(32)8-15(3)24(26,27)28/h14-20,29H,4-13H2,1-3H3/t15?,16-,17+,18+,19?,20?,23+/m1/s1
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n/an/a 12.8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338130
PNG
(4,4,4-trifluoro-1-((1S,4S)-5-((1S,3R)-1-isopropyl-...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CC(C)C(F)(F)F |r|
Show InChI InChI=1S/C24H38F3N3O3/c1-15(2)23(7-4-18(12-23)28-17-5-8-33-9-6-17)22(32)30-14-19-11-20(30)13-29(19)21(31)10-16(3)24(25,26)27/h15-20,28H,4-14H2,1-3H3/t16?,18-,19+,20+,23+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338134
PNG
(((1S,4S)-5-(cyclopentanecarbonyl)-2,5-diazabicyclo...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCCC1 |r|
Show InChI InChI=1S/C25H40FN3O3/c1-16(2)25(9-7-18(12-25)27-22-8-10-32-15-21(22)26)24(31)29-14-19-11-20(29)13-28(19)23(30)17-5-3-4-6-17/h16-22,27H,3-15H2,1-2H3/t18-,19+,20+,21?,22?,25+/m1/s1
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n/an/a 13.9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338131
PNG
(4,4,4-trifluoro-1-((1S,4S)-5-((1S,3R)-1-isopropyl-...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CCC(F)(F)F |r|
Show InChI InChI=1S/C23H36F3N3O3/c1-15(2)22(7-3-17(12-22)27-16-5-9-32-10-6-16)21(31)29-14-18-11-19(29)13-28(18)20(30)4-8-23(24,25)26/h15-19,27H,3-14H2,1-2H3/t17-,18+,19+,22+/m1/s1
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n/an/a 14.6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338138
PNG
(2-cyclopentyl-1-((1S,4S)-5-((1S,3R)-3-(3-fluorotet...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CC1CCCC1 |r|
Show InChI InChI=1S/C26H42FN3O3/c1-17(2)26(9-7-19(13-26)28-23-8-10-33-16-22(23)27)25(32)30-15-20-12-21(30)14-29(20)24(31)11-18-5-3-4-6-18/h17-23,28H,3-16H2,1-2H3/t19-,20+,21+,22?,23?,26+/m1/s1
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n/an/a 14.7n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338143
PNG
(((1S,4S)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCCCC1 |r|
Show InChI InChI=1S/C26H42FN3O3/c1-17(2)26(10-8-19(13-26)28-23-9-11-33-16-22(23)27)25(32)30-15-20-12-21(30)14-29(20)24(31)18-6-4-3-5-7-18/h17-23,28H,3-16H2,1-2H3/t19-,20+,21+,22?,23?,26+/m1/s1
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n/an/a 15.2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338121
PNG
(1-((1S,4S)-5-((1S,3R)-1-isopropyl-3-((3S,4S)-3-met...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CC(C)(C)C |r|
Show InChI InChI=1S/C26H45N3O4/c1-17(2)26(9-7-18(12-26)27-21-8-10-33-16-22(21)32-6)24(31)29-15-19-11-20(29)14-28(19)23(30)13-25(3,4)5/h17-22,27H,7-16H2,1-6H3/t18-,19+,20+,21+,22-,26+/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338137
PNG
(4,4,4-trifluoro-1-((1S,4S)-5-((1S,3R)-3-(3-fluorot...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CCC(F)(F)F |r|
Show InChI InChI=1S/C23H35F4N3O3/c1-14(2)22(6-3-15(10-22)28-19-5-8-33-13-18(19)24)21(32)30-12-16-9-17(30)11-29(16)20(31)4-7-23(25,26)27/h14-19,28H,3-13H2,1-2H3/t15-,16+,17+,18?,19?,22+/m1/s1
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n/an/a 17.3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338139
PNG
(((1S,4S)-5-benzoyl-2,5-diazabicyclo[2.2.1]heptan-2...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H36FN3O3/c1-17(2)26(10-8-19(13-26)28-23-9-11-33-16-22(23)27)25(32)30-15-20-12-21(30)14-29(20)24(31)18-6-4-3-5-7-18/h3-7,17,19-23,28H,8-16H2,1-2H3/t19-,20+,21+,22?,23?,26+/m1/s1
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n/an/a 17.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338121
PNG
(1-((1S,4S)-5-((1S,3R)-1-isopropyl-3-((3S,4S)-3-met...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CC(C)(C)C |r|
Show InChI InChI=1S/C26H45N3O4/c1-17(2)26(9-7-18(12-26)27-21-8-10-33-16-22(21)32-6)24(31)29-15-19-11-20(29)14-28(19)23(30)13-25(3,4)5/h17-22,27H,7-16H2,1-6H3/t18-,19+,20+,21+,22-,26+/m1/s1
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n/an/a 24.2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338140
PNG
((1S,4S)-N-tert-butyl-5-((1S,3R)-3-(3-fluorotetrahy...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C24H41FN4O3/c1-15(2)24(8-6-16(11-24)26-20-7-9-32-14-19(20)25)21(30)28-12-18-10-17(28)13-29(18)22(31)27-23(3,4)5/h15-20,26H,6-14H2,1-5H3,(H,27,31)/t16-,17+,18+,19?,20?,24+/m1/s1
PDB

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n/an/a 28n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338119
PNG
(((1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCC1 |r|
Show InChI InChI=1S/C24H39N3O3/c1-16(2)24(9-6-19(13-24)25-18-7-10-30-11-8-18)23(29)27-15-20-12-21(27)14-26(20)22(28)17-4-3-5-17/h16-21,25H,3-15H2,1-2H3/t19-,20+,21+,24+/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338147
PNG
(1-((1S,4S)-5-((1S,3R)-1-isopropyl-3-(tetrahydro-2H...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CC(C)(C)C |r|
Show InChI InChI=1S/C25H43N3O3/c1-17(2)25(9-6-19(13-25)26-18-7-10-31-11-8-18)23(30)28-16-20-12-21(28)15-27(20)22(29)14-24(3,4)5/h17-21,26H,6-16H2,1-5H3/t19-,20+,21+,25+/m1/s1
PDB

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n/an/a 36.9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338133
PNG
(((1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCC1 |r|
Show InChI InChI=1S/C24H38FN3O3/c1-15(2)24(8-6-17(11-24)26-21-7-9-31-14-20(21)25)23(30)28-13-18-10-19(28)12-27(18)22(29)16-4-3-5-16/h15-21,26H,3-14H2,1-2H3/t17-,18+,19+,20?,21?,24+/m1/s1
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n/an/a 38.4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338132
PNG
(1-((1S,4S)-5-((1S,3R)-3-(3-fluorotetrahydro-2H-pyr...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CC(C)(C)C |r|
Show InChI InChI=1S/C25H42FN3O3/c1-16(2)25(8-6-17(11-25)27-21-7-9-32-15-20(21)26)23(31)29-14-18-10-19(29)13-28(18)22(30)12-24(3,4)5/h16-21,27H,6-15H2,1-5H3/t17-,18+,19+,20?,21?,25+/m1/s1
PDB

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n/an/a 39.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338144
PNG
(((1S,4S)-5-((1S,3R)-3-(3-fluorotetrahydro-2H-pyran...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N1CCCCC1 |r|
Show InChI InChI=1S/C25H41FN4O3/c1-17(2)25(8-6-18(13-25)27-22-7-11-33-16-21(22)26)23(31)29-14-20-12-19(29)15-30(20)24(32)28-9-4-3-5-10-28/h17-22,27H,3-16H2,1-2H3/t18-,19+,20+,21?,22?,25+/m1/s1
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n/an/a 75.9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338127
PNG
(((1S,4S)-5-(cyclopropanecarbonyl)-2,5-diazabicyclo...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1CC1 |r|
Show InChI InChI=1S/C23H37N3O3/c1-15(2)23(8-5-18(12-23)24-17-6-9-29-10-7-17)22(28)26-14-19-11-20(26)13-25(19)21(27)16-3-4-16/h15-20,24H,3-14H2,1-2H3/t18-,19+,20+,23+/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50338126
PNG
(CHEMBL1684682 | tert-butyl 4-((1S,3R)-1-isopropyl-...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)N1CCN(CC1)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C23H43N3O4/c1-17(2)23(26-12-10-25(11-13-26)21(27)30-22(3,4)5)9-7-18(15-23)24-19-8-14-29-16-20(19)28-6/h17-20,24H,7-16H2,1-6H3/t18-,19+,20-,23+/m1/s1
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n/an/a 251n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50337619
PNG
(((1S,3R)-1-isopropyl-3-((3S,4S)-3-methoxytetrahydr...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-19(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,17,19-21,30H,4,6-7,9-13,15-16H2,1-3H3/t19-,20+,21-,24+/m1/s1
PDB
MMDB

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n/an/a 1.70E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG

Bioorg Med Chem Lett 21: 1827-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%