Found 81 hits Enz. Inhib. hit(s) with all data for entry = 50039727 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382932
(CHEMBL2029422)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:8.8,1.0,(25.05,5.32,;26.39,4.55,;27.72,3.79,;29.05,4.55,;29.05,6.09,;27.72,6.87,;26.39,6.09,;30.38,6.86,;31.72,6.08,;31.73,4.55,;33.2,4.09,;34.1,5.35,;33.17,6.58,;35.42,6.13,;35.41,7.67,;36.76,5.37,;38.09,6.15,;39.43,5.39,;39.44,3.85,;40.76,6.17,;40.74,7.71,;42.06,8.48,;43.41,7.73,;43.42,6.18,;42.09,5.4,;44.76,5.41,;44.77,3.87,;46.09,6.19,;46,4.52,;25.06,3.78,;23.72,4.55,;22.39,3.78,;22.39,2.24,;23.74,1.47,;25.06,2.24,;21.06,1.46,;19.73,2.22,;18.4,1.45,;18.4,-.09,;19.75,-.86,;21.07,-.08,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1 | PDB
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| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of CCR2-mediated Erk phosphorylation |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382942
(CHEMBL2029423)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1nccs1 |r,wU:4.7,wD:8.8,1.0,(-4.43,-4.47,;-3.09,-5.24,;-1.76,-6,;-.43,-5.24,;-.43,-3.7,;-1.76,-2.92,;-3.09,-3.7,;.91,-2.94,;2.24,-3.71,;2.26,-5.24,;3.73,-5.7,;4.62,-4.44,;3.7,-3.21,;5.95,-3.67,;5.94,-2.13,;7.29,-4.43,;8.61,-3.65,;9.95,-4.41,;9.96,-5.95,;11.28,-3.63,;11.26,-2.1,;12.58,-1.32,;13.93,-2.08,;13.94,-3.62,;12.62,-4.4,;15.28,-4.38,;15.29,-5.92,;16.61,-3.6,;16.53,-5.27,;-4.42,-6.01,;-5.75,-5.24,;-7.09,-6.01,;-7.08,-7.56,;-5.74,-8.32,;-4.41,-7.55,;-8.42,-8.33,;-9.83,-7.71,;-10.85,-8.86,;-10.08,-10.19,;-8.58,-9.87,)| Show InChI InChI=1S/C28H30F3N5O3S/c29-28(30,31)20-3-1-2-18(14-20)25(38)34-16-24(37)36-12-8-22(17-36)35-21-6-9-27(39,10-7-21)23-5-4-19(15-33-23)26-32-11-13-40-26/h1-5,11,13-15,21-22,35,39H,6-10,12,16-17H2,(H,34,38)/t21-,22-,27-/m0/s1 | PDB
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| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382939
(CHEMBL2029568)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cc(ccn1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(-3.38,-21.11,;-2.05,-21.88,;-.72,-22.64,;.61,-21.88,;.61,-20.34,;-.72,-19.56,;-2.05,-20.34,;1.95,-19.57,;3.28,-20.35,;3.3,-21.88,;4.77,-22.34,;5.66,-21.08,;4.74,-19.85,;6.99,-20.3,;6.98,-18.76,;8.33,-21.06,;8.33,-22.6,;9.66,-23.36,;10.99,-22.58,;10.99,-21.04,;9.65,-20.27,;12.33,-23.35,;13.65,-22.57,;14.99,-23.33,;15,-24.87,;13.66,-25.65,;12.33,-24.88,;16.31,-22.55,;17.65,-23.31,;16.3,-21.01,;17.64,-21.76,;-3.38,-22.65,;-4.71,-21.88,;-6.04,-22.65,;-6.04,-24.19,;-4.7,-24.96,;-3.37,-24.19,;-7.37,-24.97,;-8.71,-24.21,;-10.04,-24.98,;-10.03,-26.52,;-8.69,-27.29,;-7.36,-26.51,)| Show InChI InChI=1S/C31H36F3N7O2/c32-31(33,34)23-6-14-35-27(18-23)40-15-7-21(8-16-40)29(42)41-17-9-25(20-41)39-24-4-10-30(43,11-5-24)26-3-2-22(19-38-26)28-36-12-1-13-37-28/h1-3,6,12-14,18-19,21,24-25,39,43H,4-5,7-11,15-17,20H2/t24-,25-,30-/m0/s1 | PDB
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| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382933
(CHEMBL2029419)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ccncc1 |r,wU:4.7,wD:8.8,1.0,(-3.3,-44.06,;-1.96,-44.83,;-.63,-45.59,;.7,-44.83,;.7,-43.29,;-.63,-42.51,;-1.96,-43.29,;2.03,-42.53,;3.37,-43.3,;3.38,-44.83,;4.85,-45.29,;5.75,-44.03,;4.82,-42.8,;7.07,-43.25,;7.06,-41.71,;8.41,-44.01,;9.74,-43.23,;11.08,-44,;11.09,-45.54,;12.41,-43.22,;12.39,-41.69,;13.71,-40.9,;15.06,-41.66,;15.07,-43.21,;13.74,-43.98,;16.41,-43.97,;16.42,-45.51,;17.74,-43.19,;17.65,-44.86,;-3.29,-45.6,;-4.63,-44.83,;-5.96,-45.6,;-5.96,-47.14,;-4.61,-47.91,;-3.29,-47.14,;-7.29,-47.92,;-8.62,-47.16,;-9.95,-47.93,;-9.95,-49.47,;-8.6,-50.24,;-7.28,-49.46,)| Show InChI InChI=1S/C30H32F3N5O3/c31-30(32,33)23-3-1-2-21(16-23)28(40)36-18-27(39)38-15-10-25(19-38)37-24-6-11-29(41,12-7-24)26-5-4-22(17-35-26)20-8-13-34-14-9-20/h1-5,8-9,13-14,16-17,24-25,37,41H,6-7,10-12,15,18-19H2,(H,36,40)/t24-,25-,29-/m0/s1 | PDB
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| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Rattus norvegicus) | BDBM50382932
(CHEMBL2029422)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:8.8,1.0,(25.05,5.32,;26.39,4.55,;27.72,3.79,;29.05,4.55,;29.05,6.09,;27.72,6.87,;26.39,6.09,;30.38,6.86,;31.72,6.08,;31.73,4.55,;33.2,4.09,;34.1,5.35,;33.17,6.58,;35.42,6.13,;35.41,7.67,;36.76,5.37,;38.09,6.15,;39.43,5.39,;39.44,3.85,;40.76,6.17,;40.74,7.71,;42.06,8.48,;43.41,7.73,;43.42,6.18,;42.09,5.4,;44.76,5.41,;44.77,3.87,;46.09,6.19,;46,4.52,;25.06,3.78,;23.72,4.55,;22.39,3.78,;22.39,2.24,;23.74,1.47,;25.06,2.24,;21.06,1.46,;19.73,2.22,;18.4,1.45,;18.4,-.09,;19.75,-.86,;21.07,-.08,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1 | KEGG
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| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at rat CCR2 |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382932
(CHEMBL2029422)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:8.8,1.0,(25.05,5.32,;26.39,4.55,;27.72,3.79,;29.05,4.55,;29.05,6.09,;27.72,6.87,;26.39,6.09,;30.38,6.86,;31.72,6.08,;31.73,4.55,;33.2,4.09,;34.1,5.35,;33.17,6.58,;35.42,6.13,;35.41,7.67,;36.76,5.37,;38.09,6.15,;39.43,5.39,;39.44,3.85,;40.76,6.17,;40.74,7.71,;42.06,8.48,;43.41,7.73,;43.42,6.18,;42.09,5.4,;44.76,5.41,;44.77,3.87,;46.09,6.19,;46,4.52,;25.06,3.78,;23.72,4.55,;22.39,3.78,;22.39,2.24,;23.74,1.47,;25.06,2.24,;21.06,1.46,;19.73,2.22,;18.4,1.45,;18.4,-.09,;19.75,-.86,;21.07,-.08,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1 | PDB
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| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of CCR2-mediated calcium mobilization |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382939
(CHEMBL2029568)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cc(ccn1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(-3.38,-21.11,;-2.05,-21.88,;-.72,-22.64,;.61,-21.88,;.61,-20.34,;-.72,-19.56,;-2.05,-20.34,;1.95,-19.57,;3.28,-20.35,;3.3,-21.88,;4.77,-22.34,;5.66,-21.08,;4.74,-19.85,;6.99,-20.3,;6.98,-18.76,;8.33,-21.06,;8.33,-22.6,;9.66,-23.36,;10.99,-22.58,;10.99,-21.04,;9.65,-20.27,;12.33,-23.35,;13.65,-22.57,;14.99,-23.33,;15,-24.87,;13.66,-25.65,;12.33,-24.88,;16.31,-22.55,;17.65,-23.31,;16.3,-21.01,;17.64,-21.76,;-3.38,-22.65,;-4.71,-21.88,;-6.04,-22.65,;-6.04,-24.19,;-4.7,-24.96,;-3.37,-24.19,;-7.37,-24.97,;-8.71,-24.21,;-10.04,-24.98,;-10.03,-26.52,;-8.69,-27.29,;-7.36,-26.51,)| Show InChI InChI=1S/C31H36F3N7O2/c32-31(33,34)23-6-14-35-27(18-23)40-15-7-21(8-16-40)29(42)41-17-9-25(20-41)39-24-4-10-30(43,11-5-24)26-3-2-22(19-38-26)28-36-12-1-13-37-28/h1-3,6,12-14,18-19,21,24-25,39,43H,4-5,7-11,15-17,20H2/t24-,25-,30-/m0/s1 | PDB
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| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382935
(CHEMBL2029572)Show SMILES OC1(CCN(CC1)c1cc(ccn1)C(F)(F)F)C(=O)N1CC[C@@H](C1)N[C@H]1CC[C@](O)(CC1)c1ccc(cn1)-c1ncccn1 |r,wU:25.27,wD:28.31,22.26,(7.23,-39.74,;7.24,-41.29,;7.24,-42.83,;8.57,-43.59,;9.9,-42.81,;9.9,-41.27,;8.56,-40.5,;11.24,-43.58,;12.56,-42.8,;13.9,-43.56,;13.91,-45.1,;12.57,-45.88,;11.24,-45.11,;15.22,-42.78,;16.56,-43.54,;15.21,-41.24,;16.55,-41.99,;5.9,-40.53,;5.89,-38.99,;4.57,-41.31,;3.68,-42.57,;2.21,-42.11,;2.19,-40.58,;3.65,-40.08,;.86,-39.8,;-.48,-40.57,;-.48,-42.11,;-1.81,-42.87,;-3.13,-42.11,;-4.47,-41.34,;-3.13,-40.57,;-1.81,-39.79,;-4.47,-42.88,;-5.8,-42.11,;-7.13,-42.88,;-7.13,-44.42,;-5.79,-45.19,;-4.46,-44.42,;-8.46,-45.2,;-9.79,-44.44,;-11.13,-45.21,;-11.12,-46.75,;-9.78,-47.52,;-8.45,-46.74,)| Show InChI InChI=1S/C31H36F3N7O3/c32-31(33,34)22-6-14-35-26(18-22)40-16-10-30(44,11-17-40)28(42)41-15-7-24(20-41)39-23-4-8-29(43,9-5-23)25-3-2-21(19-38-25)27-36-12-1-13-37-27/h1-3,6,12-14,18-19,23-24,39,43-44H,4-5,7-11,15-17,20H2/t23-,24-,29-/m0/s1 | PDB
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| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382941
(CHEMBL2029424)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncco1 |r,wU:4.7,wD:8.8,1.0,(24.38,-2.82,;25.71,-3.59,;27.04,-4.36,;28.37,-3.59,;28.37,-2.05,;27.04,-1.28,;25.71,-2.05,;29.71,-1.29,;31.04,-2.06,;31.06,-3.6,;32.53,-4.05,;33.42,-2.8,;32.5,-1.56,;34.75,-2.02,;34.74,-.48,;36.09,-2.78,;37.42,-2,;38.75,-2.76,;38.77,-4.3,;40.08,-1.98,;40.06,-.45,;41.38,.33,;42.73,-.43,;42.74,-1.97,;41.42,-2.75,;44.08,-2.73,;44.09,-4.27,;45.41,-1.95,;45.33,-3.62,;24.38,-4.37,;23.05,-3.59,;21.72,-4.37,;21.72,-5.91,;23.06,-6.68,;24.39,-5.9,;20.39,-6.68,;18.97,-6.07,;17.95,-7.21,;18.72,-8.54,;20.23,-8.22,)| Show InChI InChI=1S/C28H30F3N5O4/c29-28(30,31)20-3-1-2-18(14-20)25(38)34-16-24(37)36-12-8-22(17-36)35-21-6-9-27(39,10-7-21)23-5-4-19(15-33-23)26-32-11-13-40-26/h1-5,11,13-15,21-22,35,39H,6-10,12,16-17H2,(H,34,38)/t21-,22-,27-/m0/s1 | PDB
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| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382940
(CHEMBL2029566)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(-3.21,-12.83,;-1.87,-13.6,;-.55,-14.36,;.78,-13.6,;.78,-12.06,;-.55,-11.28,;-1.87,-12.06,;2.12,-11.29,;3.45,-12.06,;3.47,-13.6,;4.94,-14.06,;5.83,-12.8,;4.91,-11.57,;7.16,-12.02,;7.15,-10.48,;8.5,-12.78,;8.5,-14.31,;9.83,-15.07,;11.16,-14.3,;11.16,-12.76,;9.82,-11.99,;12.5,-15.06,;12.5,-16.6,;13.83,-17.37,;15.17,-16.59,;15.16,-15.04,;13.82,-14.28,;16.48,-14.26,;17.82,-15.02,;16.47,-12.72,;17.81,-13.48,;-3.21,-14.37,;-4.54,-13.6,;-5.87,-14.37,;-5.87,-15.91,;-4.53,-16.68,;-3.2,-15.9,;-7.2,-16.68,;-8.53,-15.92,;-9.87,-16.69,;-9.86,-18.24,;-8.52,-19,;-7.19,-18.23,)| Show InChI InChI=1S/C32H37F3N6O2/c33-32(34,35)24-3-1-4-27(19-24)40-16-9-22(10-17-40)30(42)41-18-11-26(21-41)39-25-7-12-31(43,13-8-25)28-6-5-23(20-38-28)29-36-14-2-15-37-29/h1-6,14-15,19-20,22,25-26,39,43H,7-13,16-18,21H2/t25-,26-,31-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50363953
(CHEMBL1951778 | CHEMBL1963131)Show SMILES COc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:12.16,wD:18.22,8.9,(-10.53,-32.06,;-9.74,-33.38,;-8.2,-33.35,;-7.45,-32,;-5.92,-31.97,;-5.12,-33.28,;-5.86,-34.64,;-7.4,-34.67,;-3.58,-33.25,;-4.36,-31.9,;-2.77,-34.56,;-1.24,-34.53,;-.49,-33.18,;-1.29,-31.87,;-2.83,-31.89,;1.05,-33.15,;1.97,-34.38,;3.43,-33.87,;3.4,-32.33,;1.92,-31.89,;4.72,-31.55,;6.06,-32.3,;6.08,-33.84,;7.39,-31.51,;8.73,-32.27,;10.05,-31.48,;10.04,-29.94,;11.4,-32.23,;11.41,-33.77,;12.75,-34.53,;14.08,-33.74,;14.05,-32.19,;12.71,-31.45,;15.37,-31.4,;16.72,-32.15,;15.35,-29.86,;16.7,-30.62,)| Show InChI InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t20-,21-,25-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382943
(CHEMBL2029421)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1cnccn1 |r,wU:4.7,wD:8.8,1.0,(-4.25,4.39,;-2.91,3.62,;-1.58,2.85,;-.25,3.62,;-.25,5.16,;-1.58,5.93,;-2.91,5.16,;1.09,5.92,;2.42,5.15,;2.43,3.61,;3.9,3.16,;4.8,4.41,;3.88,5.65,;6.13,5.19,;6.11,6.73,;7.46,4.43,;8.79,5.21,;10.13,4.45,;10.14,2.91,;11.46,5.23,;11.44,6.76,;12.76,7.55,;14.11,6.78,;14.12,5.24,;12.79,4.46,;15.46,4.48,;15.47,2.94,;16.79,5.26,;16.71,3.59,;-4.24,2.84,;-5.57,3.62,;-6.91,2.84,;-6.91,1.3,;-5.56,.53,;-4.23,1.31,;-8.24,.53,;-9.57,1.29,;-10.9,.52,;-10.9,-1.02,;-9.55,-1.79,;-8.23,-1.01,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-3-1-2-19(14-21)27(40)36-17-26(39)38-13-8-23(18-38)37-22-6-9-28(41,10-7-22)25-5-4-20(15-35-25)24-16-33-11-12-34-24/h1-5,11-12,14-16,22-23,37,41H,6-10,13,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382932
(CHEMBL2029422)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:8.8,1.0,(25.05,5.32,;26.39,4.55,;27.72,3.79,;29.05,4.55,;29.05,6.09,;27.72,6.87,;26.39,6.09,;30.38,6.86,;31.72,6.08,;31.73,4.55,;33.2,4.09,;34.1,5.35,;33.17,6.58,;35.42,6.13,;35.41,7.67,;36.76,5.37,;38.09,6.15,;39.43,5.39,;39.44,3.85,;40.76,6.17,;40.74,7.71,;42.06,8.48,;43.41,7.73,;43.42,6.18,;42.09,5.4,;44.76,5.41,;44.77,3.87,;46.09,6.19,;46,4.52,;25.06,3.78,;23.72,4.55,;22.39,3.78,;22.39,2.24,;23.74,1.47,;25.06,2.24,;21.06,1.46,;19.73,2.22,;18.4,1.45,;18.4,-.09,;19.75,-.86,;21.07,-.08,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1 | PDB
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| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382938
(CHEMBL2029569)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1nccc(n1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(26.25,-19.16,;27.59,-19.93,;28.92,-20.7,;30.25,-19.93,;30.25,-18.39,;28.92,-17.62,;27.59,-18.39,;31.58,-17.63,;32.91,-18.4,;32.93,-19.94,;34.4,-20.4,;35.29,-19.14,;34.37,-17.9,;36.62,-18.36,;36.61,-16.82,;37.96,-19.12,;37.96,-20.65,;39.29,-21.41,;40.63,-20.64,;40.62,-19.1,;39.28,-18.33,;41.96,-21.4,;41.96,-22.94,;43.3,-23.7,;44.63,-22.93,;44.62,-21.38,;43.28,-20.62,;45.95,-20.6,;47.29,-21.36,;45.94,-19.06,;47.27,-19.82,;26.26,-20.71,;24.92,-19.94,;23.59,-20.71,;23.59,-22.25,;24.94,-23.02,;26.26,-22.24,;22.26,-23.02,;20.93,-22.26,;19.6,-23.03,;19.6,-24.57,;20.95,-25.34,;22.27,-24.56,)| Show InChI InChI=1S/C30H35F3N8O2/c31-30(32,33)25-6-14-36-28(39-25)40-15-7-20(8-16-40)27(42)41-17-9-23(19-41)38-22-4-10-29(43,11-5-22)24-3-2-21(18-37-24)26-34-12-1-13-35-26/h1-3,6,12-14,18,20,22-23,38,43H,4-5,7-11,15-17,19H2/t22-,23-,29-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382934
(CHEMBL2029567)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cccc(n1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(26.16,-10.9,;27.49,-11.67,;28.82,-12.43,;30.15,-11.67,;30.15,-10.13,;28.82,-9.35,;27.49,-10.13,;31.49,-9.36,;32.82,-10.14,;32.84,-11.67,;34.31,-12.13,;35.2,-10.87,;34.28,-9.64,;36.53,-10.09,;36.52,-8.55,;37.87,-10.85,;37.87,-12.38,;39.2,-13.14,;40.53,-12.37,;40.53,-10.83,;39.19,-10.06,;41.87,-13.14,;41.87,-14.67,;43.2,-15.44,;44.54,-14.66,;44.53,-13.11,;43.19,-12.36,;45.85,-12.33,;47.19,-13.1,;45.84,-10.79,;47.18,-11.55,;26.16,-12.44,;24.83,-11.67,;23.5,-12.44,;23.5,-13.98,;24.84,-14.75,;26.17,-13.97,;22.17,-14.75,;20.83,-13.99,;19.5,-14.77,;19.51,-16.31,;20.85,-17.07,;22.18,-16.3,)| Show InChI InChI=1S/C31H36F3N7O2/c32-31(33,34)26-3-1-4-27(39-26)40-16-9-21(10-17-40)29(42)41-18-11-24(20-41)38-23-7-12-30(43,13-8-23)25-6-5-22(19-37-25)28-35-14-2-15-36-28/h1-6,14-15,19,21,23-24,38,43H,7-13,16-18,20H2/t23-,24-,30-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50363953
(CHEMBL1951778 | CHEMBL1963131)Show SMILES COc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:12.16,wD:18.22,8.9,(-10.53,-32.06,;-9.74,-33.38,;-8.2,-33.35,;-7.45,-32,;-5.92,-31.97,;-5.12,-33.28,;-5.86,-34.64,;-7.4,-34.67,;-3.58,-33.25,;-4.36,-31.9,;-2.77,-34.56,;-1.24,-34.53,;-.49,-33.18,;-1.29,-31.87,;-2.83,-31.89,;1.05,-33.15,;1.97,-34.38,;3.43,-33.87,;3.4,-32.33,;1.92,-31.89,;4.72,-31.55,;6.06,-32.3,;6.08,-33.84,;7.39,-31.51,;8.73,-32.27,;10.05,-31.48,;10.04,-29.94,;11.4,-32.23,;11.41,-33.77,;12.75,-34.53,;14.08,-33.74,;14.05,-32.19,;12.71,-31.45,;15.37,-31.4,;16.72,-32.15,;15.35,-29.86,;16.7,-30.62,)| Show InChI InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t20-,21-,25-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382932
(CHEMBL2029422)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:8.8,1.0,(25.05,5.32,;26.39,4.55,;27.72,3.79,;29.05,4.55,;29.05,6.09,;27.72,6.87,;26.39,6.09,;30.38,6.86,;31.72,6.08,;31.73,4.55,;33.2,4.09,;34.1,5.35,;33.17,6.58,;35.42,6.13,;35.41,7.67,;36.76,5.37,;38.09,6.15,;39.43,5.39,;39.44,3.85,;40.76,6.17,;40.74,7.71,;42.06,8.48,;43.41,7.73,;43.42,6.18,;42.09,5.4,;44.76,5.41,;44.77,3.87,;46.09,6.19,;46,4.52,;25.06,3.78,;23.72,4.55,;22.39,3.78,;22.39,2.24,;23.74,1.47,;25.06,2.24,;21.06,1.46,;19.73,2.22,;18.4,1.45,;18.4,-.09,;19.75,-.86,;21.07,-.08,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1 | PDB
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| n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382944
(CHEMBL2029418)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1cccnc1 |r,wU:4.7,wD:8.8,1.0,(49.25,-32.12,;50.59,-32.89,;51.92,-33.65,;53.24,-32.89,;53.24,-31.35,;51.92,-30.57,;50.59,-31.35,;54.58,-30.59,;55.91,-31.36,;55.93,-32.89,;57.4,-33.35,;58.29,-32.09,;57.37,-30.86,;59.62,-31.32,;59.61,-29.78,;60.96,-32.08,;62.29,-31.3,;63.63,-32.06,;63.64,-33.6,;64.96,-31.28,;64.94,-29.75,;66.26,-28.97,;67.61,-29.73,;67.62,-31.27,;66.29,-32.05,;68.96,-32.03,;68.97,-33.57,;70.28,-31.25,;70.2,-32.92,;49.25,-33.66,;47.92,-32.89,;46.59,-33.66,;46.59,-35.21,;47.93,-35.97,;49.26,-35.2,;45.26,-35.98,;43.93,-35.22,;42.6,-35.99,;42.6,-37.53,;43.94,-38.3,;45.27,-37.52,)| Show InChI InChI=1S/C30H32F3N5O3/c31-30(32,33)23-5-1-3-20(15-23)28(40)36-18-27(39)38-14-10-25(19-38)37-24-8-11-29(41,12-9-24)26-7-6-22(17-35-26)21-4-2-13-34-16-21/h1-7,13,15-17,24-25,37,41H,8-12,14,18-19H2,(H,36,40)/t24-,25-,29-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382938
(CHEMBL2029569)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1nccc(n1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(26.25,-19.16,;27.59,-19.93,;28.92,-20.7,;30.25,-19.93,;30.25,-18.39,;28.92,-17.62,;27.59,-18.39,;31.58,-17.63,;32.91,-18.4,;32.93,-19.94,;34.4,-20.4,;35.29,-19.14,;34.37,-17.9,;36.62,-18.36,;36.61,-16.82,;37.96,-19.12,;37.96,-20.65,;39.29,-21.41,;40.63,-20.64,;40.62,-19.1,;39.28,-18.33,;41.96,-21.4,;41.96,-22.94,;43.3,-23.7,;44.63,-22.93,;44.62,-21.38,;43.28,-20.62,;45.95,-20.6,;47.29,-21.36,;45.94,-19.06,;47.27,-19.82,;26.26,-20.71,;24.92,-19.94,;23.59,-20.71,;23.59,-22.25,;24.94,-23.02,;26.26,-22.24,;22.26,-23.02,;20.93,-22.26,;19.6,-23.03,;19.6,-24.57,;20.95,-25.34,;22.27,-24.56,)| Show InChI InChI=1S/C30H35F3N8O2/c31-30(32,33)25-6-14-36-28(39-25)40-15-7-20(8-16-40)27(42)41-17-9-23(19-41)38-22-4-10-29(43,11-5-22)24-3-2-21(18-37-24)26-34-12-1-13-35-26/h1-3,6,12-14,18,20,22-23,38,43H,4-5,7-11,15-17,19H2/t22-,23-,29-/m0/s1 | PDB
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| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382941
(CHEMBL2029424)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncco1 |r,wU:4.7,wD:8.8,1.0,(24.38,-2.82,;25.71,-3.59,;27.04,-4.36,;28.37,-3.59,;28.37,-2.05,;27.04,-1.28,;25.71,-2.05,;29.71,-1.29,;31.04,-2.06,;31.06,-3.6,;32.53,-4.05,;33.42,-2.8,;32.5,-1.56,;34.75,-2.02,;34.74,-.48,;36.09,-2.78,;37.42,-2,;38.75,-2.76,;38.77,-4.3,;40.08,-1.98,;40.06,-.45,;41.38,.33,;42.73,-.43,;42.74,-1.97,;41.42,-2.75,;44.08,-2.73,;44.09,-4.27,;45.41,-1.95,;45.33,-3.62,;24.38,-4.37,;23.05,-3.59,;21.72,-4.37,;21.72,-5.91,;23.06,-6.68,;24.39,-5.9,;20.39,-6.68,;18.97,-6.07,;17.95,-7.21,;18.72,-8.54,;20.23,-8.22,)| Show InChI InChI=1S/C28H30F3N5O4/c29-28(30,31)20-3-1-2-18(14-20)25(38)34-16-24(37)36-12-8-22(17-36)35-21-6-9-27(39,10-7-21)23-5-4-19(15-33-23)26-32-11-13-40-26/h1-5,11,13-15,21-22,35,39H,6-10,12,16-17H2,(H,34,38)/t21-,22-,27-/m0/s1 | PDB
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| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382933
(CHEMBL2029419)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ccncc1 |r,wU:4.7,wD:8.8,1.0,(-3.3,-44.06,;-1.96,-44.83,;-.63,-45.59,;.7,-44.83,;.7,-43.29,;-.63,-42.51,;-1.96,-43.29,;2.03,-42.53,;3.37,-43.3,;3.38,-44.83,;4.85,-45.29,;5.75,-44.03,;4.82,-42.8,;7.07,-43.25,;7.06,-41.71,;8.41,-44.01,;9.74,-43.23,;11.08,-44,;11.09,-45.54,;12.41,-43.22,;12.39,-41.69,;13.71,-40.9,;15.06,-41.66,;15.07,-43.21,;13.74,-43.98,;16.41,-43.97,;16.42,-45.51,;17.74,-43.19,;17.65,-44.86,;-3.29,-45.6,;-4.63,-44.83,;-5.96,-45.6,;-5.96,-47.14,;-4.61,-47.91,;-3.29,-47.14,;-7.29,-47.92,;-8.62,-47.16,;-9.95,-47.93,;-9.95,-49.47,;-8.6,-50.24,;-7.28,-49.46,)| Show InChI InChI=1S/C30H32F3N5O3/c31-30(32,33)23-3-1-2-21(16-23)28(40)36-18-27(39)38-15-10-25(19-38)37-24-6-11-29(41,12-7-24)26-5-4-22(17-35-26)20-8-13-34-14-9-20/h1-5,8-9,13-14,16-17,24-25,37,41H,6-7,10-12,15,18-19H2,(H,36,40)/t24-,25-,29-/m0/s1 | PDB
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| n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382942
(CHEMBL2029423)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1nccs1 |r,wU:4.7,wD:8.8,1.0,(-4.43,-4.47,;-3.09,-5.24,;-1.76,-6,;-.43,-5.24,;-.43,-3.7,;-1.76,-2.92,;-3.09,-3.7,;.91,-2.94,;2.24,-3.71,;2.26,-5.24,;3.73,-5.7,;4.62,-4.44,;3.7,-3.21,;5.95,-3.67,;5.94,-2.13,;7.29,-4.43,;8.61,-3.65,;9.95,-4.41,;9.96,-5.95,;11.28,-3.63,;11.26,-2.1,;12.58,-1.32,;13.93,-2.08,;13.94,-3.62,;12.62,-4.4,;15.28,-4.38,;15.29,-5.92,;16.61,-3.6,;16.53,-5.27,;-4.42,-6.01,;-5.75,-5.24,;-7.09,-6.01,;-7.08,-7.56,;-5.74,-8.32,;-4.41,-7.55,;-8.42,-8.33,;-9.83,-7.71,;-10.85,-8.86,;-10.08,-10.19,;-8.58,-9.87,)| Show InChI InChI=1S/C28H30F3N5O3S/c29-28(30,31)20-3-1-2-18(14-20)25(38)34-16-24(37)36-12-8-22(17-36)35-21-6-9-27(39,10-7-21)23-5-4-19(15-33-23)26-32-11-13-40-26/h1-5,11,13-15,21-22,35,39H,6-10,12,16-17H2,(H,34,38)/t21-,22-,27-/m0/s1 | PDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382943
(CHEMBL2029421)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1cnccn1 |r,wU:4.7,wD:8.8,1.0,(-4.25,4.39,;-2.91,3.62,;-1.58,2.85,;-.25,3.62,;-.25,5.16,;-1.58,5.93,;-2.91,5.16,;1.09,5.92,;2.42,5.15,;2.43,3.61,;3.9,3.16,;4.8,4.41,;3.88,5.65,;6.13,5.19,;6.11,6.73,;7.46,4.43,;8.79,5.21,;10.13,4.45,;10.14,2.91,;11.46,5.23,;11.44,6.76,;12.76,7.55,;14.11,6.78,;14.12,5.24,;12.79,4.46,;15.46,4.48,;15.47,2.94,;16.79,5.26,;16.71,3.59,;-4.24,2.84,;-5.57,3.62,;-6.91,2.84,;-6.91,1.3,;-5.56,.53,;-4.23,1.31,;-8.24,.53,;-9.57,1.29,;-10.9,.52,;-10.9,-1.02,;-9.55,-1.79,;-8.23,-1.01,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-3-1-2-19(14-21)27(40)36-17-26(39)38-13-8-23(18-38)37-22-6-9-28(41,10-7-22)25-5-4-20(15-35-25)24-16-33-11-12-34-24/h1-5,11-12,14-16,22-23,37,41H,6-10,13,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1 | PDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382940
(CHEMBL2029566)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(-3.21,-12.83,;-1.87,-13.6,;-.55,-14.36,;.78,-13.6,;.78,-12.06,;-.55,-11.28,;-1.87,-12.06,;2.12,-11.29,;3.45,-12.06,;3.47,-13.6,;4.94,-14.06,;5.83,-12.8,;4.91,-11.57,;7.16,-12.02,;7.15,-10.48,;8.5,-12.78,;8.5,-14.31,;9.83,-15.07,;11.16,-14.3,;11.16,-12.76,;9.82,-11.99,;12.5,-15.06,;12.5,-16.6,;13.83,-17.37,;15.17,-16.59,;15.16,-15.04,;13.82,-14.28,;16.48,-14.26,;17.82,-15.02,;16.47,-12.72,;17.81,-13.48,;-3.21,-14.37,;-4.54,-13.6,;-5.87,-14.37,;-5.87,-15.91,;-4.53,-16.68,;-3.2,-15.9,;-7.2,-16.68,;-8.53,-15.92,;-9.87,-16.69,;-9.86,-18.24,;-8.52,-19,;-7.19,-18.23,)| Show InChI InChI=1S/C32H37F3N6O2/c33-32(34,35)24-3-1-4-27(19-24)40-16-9-22(10-17-40)30(42)41-18-11-26(21-41)39-25-7-12-31(43,13-8-25)28-6-5-23(20-38-28)29-36-14-2-15-37-29/h1-6,14-15,19-20,22,25-26,39,43H,7-13,16-18,21H2/t25-,26-,31-/m0/s1 | PDB
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| n/a | n/a | 6.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382943
(CHEMBL2029421)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1cnccn1 |r,wU:4.7,wD:8.8,1.0,(-4.25,4.39,;-2.91,3.62,;-1.58,2.85,;-.25,3.62,;-.25,5.16,;-1.58,5.93,;-2.91,5.16,;1.09,5.92,;2.42,5.15,;2.43,3.61,;3.9,3.16,;4.8,4.41,;3.88,5.65,;6.13,5.19,;6.11,6.73,;7.46,4.43,;8.79,5.21,;10.13,4.45,;10.14,2.91,;11.46,5.23,;11.44,6.76,;12.76,7.55,;14.11,6.78,;14.12,5.24,;12.79,4.46,;15.46,4.48,;15.47,2.94,;16.79,5.26,;16.71,3.59,;-4.24,2.84,;-5.57,3.62,;-6.91,2.84,;-6.91,1.3,;-5.56,.53,;-4.23,1.31,;-8.24,.53,;-9.57,1.29,;-10.9,.52,;-10.9,-1.02,;-9.55,-1.79,;-8.23,-1.01,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-3-1-2-19(14-21)27(40)36-17-26(39)38-13-8-23(18-38)37-22-6-9-28(41,10-7-22)25-5-4-20(15-35-25)24-16-33-11-12-34-24/h1-5,11-12,14-16,22-23,37,41H,6-10,13,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1 | PDB
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| n/a | n/a | 6.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382946
(CHEMBL2029417)Show SMILES Cc1ccc(nc1)[C@]1(O)CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:11.15,wD:15.16,7.8,(16.4,-38.74,;17.73,-37.97,;17.73,-36.43,;19.07,-35.65,;20.4,-36.43,;20.41,-37.96,;19.08,-38.74,;21.73,-35.65,;20.39,-34.88,;23.06,-36.42,;24.39,-35.65,;24.39,-34.11,;23.06,-33.34,;21.73,-34.11,;25.73,-33.35,;27.06,-34.12,;27.07,-35.66,;28.54,-36.11,;29.44,-34.86,;28.52,-33.62,;30.77,-34.08,;30.75,-32.54,;32.1,-34.84,;33.43,-34.06,;34.77,-34.82,;34.78,-36.36,;36.1,-34.04,;36.08,-32.51,;37.4,-31.73,;38.75,-32.49,;38.76,-34.03,;37.43,-34.81,;40.1,-34.79,;40.11,-36.33,;41.43,-34.01,;41.35,-35.68,)| Show InChI InChI=1S/C26H31F3N4O3/c1-17-5-6-22(30-14-17)25(36)10-7-20(8-11-25)32-21-9-12-33(16-21)23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,20-21,32,36H,7-12,15-16H2,1H3,(H,31,35)/t20-,21-,25-/m0/s1 | PDB
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| n/a | n/a | 6.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382934
(CHEMBL2029567)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cccc(n1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(26.16,-10.9,;27.49,-11.67,;28.82,-12.43,;30.15,-11.67,;30.15,-10.13,;28.82,-9.35,;27.49,-10.13,;31.49,-9.36,;32.82,-10.14,;32.84,-11.67,;34.31,-12.13,;35.2,-10.87,;34.28,-9.64,;36.53,-10.09,;36.52,-8.55,;37.87,-10.85,;37.87,-12.38,;39.2,-13.14,;40.53,-12.37,;40.53,-10.83,;39.19,-10.06,;41.87,-13.14,;41.87,-14.67,;43.2,-15.44,;44.54,-14.66,;44.53,-13.11,;43.19,-12.36,;45.85,-12.33,;47.19,-13.1,;45.84,-10.79,;47.18,-11.55,;26.16,-12.44,;24.83,-11.67,;23.5,-12.44,;23.5,-13.98,;24.84,-14.75,;26.17,-13.97,;22.17,-14.75,;20.83,-13.99,;19.5,-14.77,;19.51,-16.31,;20.85,-17.07,;22.18,-16.3,)| Show InChI InChI=1S/C31H36F3N7O2/c32-31(33,34)26-3-1-4-27(39-26)40-16-9-21(10-17-40)29(42)41-18-11-24(20-41)38-23-7-12-30(43,13-8-23)25-6-5-22(19-37-25)28-35-14-2-15-36-28/h1-6,14-15,19,21,23-24,38,43H,7-13,16-18,20H2/t23-,24-,30-/m0/s1 | PDB
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| n/a | n/a | 8.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382944
(CHEMBL2029418)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1cccnc1 |r,wU:4.7,wD:8.8,1.0,(49.25,-32.12,;50.59,-32.89,;51.92,-33.65,;53.24,-32.89,;53.24,-31.35,;51.92,-30.57,;50.59,-31.35,;54.58,-30.59,;55.91,-31.36,;55.93,-32.89,;57.4,-33.35,;58.29,-32.09,;57.37,-30.86,;59.62,-31.32,;59.61,-29.78,;60.96,-32.08,;62.29,-31.3,;63.63,-32.06,;63.64,-33.6,;64.96,-31.28,;64.94,-29.75,;66.26,-28.97,;67.61,-29.73,;67.62,-31.27,;66.29,-32.05,;68.96,-32.03,;68.97,-33.57,;70.28,-31.25,;70.2,-32.92,;49.25,-33.66,;47.92,-32.89,;46.59,-33.66,;46.59,-35.21,;47.93,-35.97,;49.26,-35.2,;45.26,-35.98,;43.93,-35.22,;42.6,-35.99,;42.6,-37.53,;43.94,-38.3,;45.27,-37.52,)| Show InChI InChI=1S/C30H32F3N5O3/c31-30(32,33)23-5-1-3-20(15-23)28(40)36-18-27(39)38-14-10-25(19-38)37-24-8-11-29(41,12-9-24)26-7-6-22(17-35-26)21-4-2-13-34-16-21/h1-7,13,15-17,24-25,37,41H,8-12,14,18-19H2,(H,36,40)/t24-,25-,29-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382937
(CHEMBL2029570)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cc(ncn1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(-3.69,-30.07,;-2.36,-30.84,;-1.03,-31.6,;.3,-30.84,;.3,-29.3,;-1.03,-28.52,;-2.36,-29.3,;1.64,-28.53,;2.97,-29.31,;2.99,-30.84,;4.46,-31.3,;5.35,-30.04,;4.43,-28.81,;6.68,-29.26,;6.67,-27.72,;8.02,-30.02,;8.02,-31.56,;9.35,-32.32,;10.68,-31.54,;10.67,-30,;9.33,-29.23,;12.02,-32.31,;13.34,-31.53,;14.67,-32.29,;14.68,-33.83,;13.35,-34.61,;12.02,-33.84,;16,-31.51,;17.34,-32.27,;15.99,-29.97,;17.33,-30.72,;-3.69,-31.61,;-5.02,-30.84,;-6.35,-31.61,;-6.35,-33.15,;-5.01,-33.92,;-3.68,-33.15,;-7.68,-33.93,;-9.02,-33.17,;-10.35,-33.94,;-10.34,-35.48,;-9,-36.25,;-7.67,-35.47,)| Show InChI InChI=1S/C30H35F3N8O2/c31-30(32,33)25-16-26(38-19-37-25)40-13-6-20(7-14-40)28(42)41-15-8-23(18-41)39-22-4-9-29(43,10-5-22)24-3-2-21(17-36-24)27-34-11-1-12-35-27/h1-3,11-12,16-17,19-20,22-23,39,43H,4-10,13-15,18H2/t22-,23-,29-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382948
(CHEMBL2029420)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1cncnc1 |r,wU:4.7,wD:8.8,1.0,(23.78,-43.01,;25.12,-43.78,;26.45,-44.54,;27.78,-43.78,;27.78,-42.24,;26.45,-41.46,;25.12,-42.24,;29.12,-41.48,;30.45,-42.25,;30.47,-43.78,;31.94,-44.24,;32.83,-42.98,;31.91,-41.75,;34.16,-42.2,;34.15,-40.66,;35.5,-42.96,;36.82,-42.18,;38.16,-42.95,;38.17,-44.49,;39.49,-42.17,;39.47,-40.64,;40.79,-39.85,;42.14,-40.61,;42.15,-42.16,;40.83,-42.93,;43.49,-42.92,;43.5,-44.46,;44.82,-42.14,;44.74,-43.81,;23.79,-44.55,;22.46,-43.78,;21.12,-44.55,;21.13,-46.09,;22.47,-46.86,;23.8,-46.09,;19.79,-46.87,;18.46,-46.11,;17.13,-46.88,;17.13,-48.42,;18.48,-49.19,;19.81,-48.41,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)22-3-1-2-19(12-22)27(40)36-16-26(39)38-11-8-24(17-38)37-23-6-9-28(41,10-7-23)25-5-4-20(15-35-25)21-13-33-18-34-14-21/h1-5,12-15,18,23-24,37,41H,6-11,16-17H2,(H,36,40)/t23-,24-,28-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382936
(CHEMBL2029571)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cc(ccn1)C#N)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(26.18,-29.46,;27.52,-30.23,;28.85,-30.99,;30.18,-30.23,;30.18,-28.69,;28.85,-27.91,;27.52,-28.69,;31.51,-27.93,;32.84,-28.7,;32.86,-30.23,;34.33,-30.69,;35.22,-29.43,;34.3,-28.2,;36.55,-28.66,;36.54,-27.12,;37.89,-29.42,;37.89,-30.95,;39.22,-31.71,;40.56,-30.94,;40.55,-29.39,;39.21,-28.63,;41.89,-31.7,;43.21,-30.92,;44.55,-31.68,;44.56,-33.23,;43.23,-34,;41.89,-33.24,;45.88,-30.9,;47.2,-30.12,;26.19,-31,;24.85,-30.23,;23.52,-31,;23.52,-32.55,;24.87,-33.31,;26.19,-32.54,;22.19,-33.32,;20.86,-32.56,;19.53,-33.33,;19.53,-34.87,;20.88,-35.64,;22.2,-34.86,)| Show InChI InChI=1S/C31H36N8O2/c32-19-22-6-14-33-28(18-22)38-15-7-23(8-16-38)30(40)39-17-9-26(21-39)37-25-4-10-31(41,11-5-25)27-3-2-24(20-36-27)29-34-12-1-13-35-29/h1-3,6,12-14,18,20,23,25-26,37,41H,4-5,7-11,15-17,21H2/t25-,26-,31-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382945
(CHEMBL2029412)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccccn1 |r,wU:4.7,wD:8.8,1.0,(-7.61,-21.12,;-6.28,-21.89,;-4.95,-22.66,;-3.62,-21.89,;-3.62,-20.35,;-4.95,-19.58,;-6.28,-20.35,;-2.28,-19.59,;-.95,-20.36,;-.93,-21.9,;.54,-22.36,;1.43,-21.1,;.51,-19.86,;2.76,-20.32,;2.75,-18.78,;4.1,-21.08,;5.43,-20.3,;6.76,-21.06,;6.78,-22.6,;8.09,-20.28,;8.07,-18.75,;9.39,-17.97,;10.74,-18.73,;10.75,-20.27,;9.43,-21.05,;12.09,-21.03,;12.1,-22.57,;13.42,-20.25,;13.34,-21.92,;-7.61,-22.67,;-8.94,-21.9,;-10.27,-22.67,;-10.27,-24.21,;-8.93,-24.98,;-7.6,-24.2,)| Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)18-5-3-4-17(14-18)23(34)30-15-22(33)32-13-9-20(16-32)31-19-7-10-24(35,11-8-19)21-6-1-2-12-29-21/h1-6,12,14,19-20,31,35H,7-11,13,15-16H2,(H,30,34)/t19-,20-,24-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382939
(CHEMBL2029568)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cc(ccn1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(-3.38,-21.11,;-2.05,-21.88,;-.72,-22.64,;.61,-21.88,;.61,-20.34,;-.72,-19.56,;-2.05,-20.34,;1.95,-19.57,;3.28,-20.35,;3.3,-21.88,;4.77,-22.34,;5.66,-21.08,;4.74,-19.85,;6.99,-20.3,;6.98,-18.76,;8.33,-21.06,;8.33,-22.6,;9.66,-23.36,;10.99,-22.58,;10.99,-21.04,;9.65,-20.27,;12.33,-23.35,;13.65,-22.57,;14.99,-23.33,;15,-24.87,;13.66,-25.65,;12.33,-24.88,;16.31,-22.55,;17.65,-23.31,;16.3,-21.01,;17.64,-21.76,;-3.38,-22.65,;-4.71,-21.88,;-6.04,-22.65,;-6.04,-24.19,;-4.7,-24.96,;-3.37,-24.19,;-7.37,-24.97,;-8.71,-24.21,;-10.04,-24.98,;-10.03,-26.52,;-8.69,-27.29,;-7.36,-26.51,)| Show InChI InChI=1S/C31H36F3N7O2/c32-31(33,34)23-6-14-35-27(18-23)40-15-7-21(8-16-40)29(42)41-17-9-25(20-41)39-24-4-10-30(43,11-5-24)26-3-2-22(19-38-26)28-36-12-1-13-37-28/h1-3,6,12-14,18-19,21,24-25,39,43H,4-5,7-11,15-17,20H2/t24-,25-,30-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Rattus norvegicus) | BDBM50382932
(CHEMBL2029422)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:8.8,1.0,(25.05,5.32,;26.39,4.55,;27.72,3.79,;29.05,4.55,;29.05,6.09,;27.72,6.87,;26.39,6.09,;30.38,6.86,;31.72,6.08,;31.73,4.55,;33.2,4.09,;34.1,5.35,;33.17,6.58,;35.42,6.13,;35.41,7.67,;36.76,5.37,;38.09,6.15,;39.43,5.39,;39.44,3.85,;40.76,6.17,;40.74,7.71,;42.06,8.48,;43.41,7.73,;43.42,6.18,;42.09,5.4,;44.76,5.41,;44.77,3.87,;46.09,6.19,;46,4.52,;25.06,3.78,;23.72,4.55,;22.39,3.78,;22.39,2.24,;23.74,1.47,;25.06,2.24,;21.06,1.46,;19.73,2.22,;18.4,1.45,;18.4,-.09,;19.75,-.86,;21.07,-.08,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1 | KEGG
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TBA
Curated by ChEMBL
| Assay Description
Binding affinity to rat CCR2 |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382946
(CHEMBL2029417)Show SMILES Cc1ccc(nc1)[C@]1(O)CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:11.15,wD:15.16,7.8,(16.4,-38.74,;17.73,-37.97,;17.73,-36.43,;19.07,-35.65,;20.4,-36.43,;20.41,-37.96,;19.08,-38.74,;21.73,-35.65,;20.39,-34.88,;23.06,-36.42,;24.39,-35.65,;24.39,-34.11,;23.06,-33.34,;21.73,-34.11,;25.73,-33.35,;27.06,-34.12,;27.07,-35.66,;28.54,-36.11,;29.44,-34.86,;28.52,-33.62,;30.77,-34.08,;30.75,-32.54,;32.1,-34.84,;33.43,-34.06,;34.77,-34.82,;34.78,-36.36,;36.1,-34.04,;36.08,-32.51,;37.4,-31.73,;38.75,-32.49,;38.76,-34.03,;37.43,-34.81,;40.1,-34.79,;40.11,-36.33,;41.43,-34.01,;41.35,-35.68,)| Show InChI InChI=1S/C26H31F3N4O3/c1-17-5-6-22(30-14-17)25(36)10-7-20(8-11-25)32-21-9-12-33(16-21)23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,20-21,32,36H,7-12,15-16H2,1H3,(H,31,35)/t20-,21-,25-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Mus musculus) | BDBM50382932
(CHEMBL2029422)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:8.8,1.0,(25.05,5.32,;26.39,4.55,;27.72,3.79,;29.05,4.55,;29.05,6.09,;27.72,6.87,;26.39,6.09,;30.38,6.86,;31.72,6.08,;31.73,4.55,;33.2,4.09,;34.1,5.35,;33.17,6.58,;35.42,6.13,;35.41,7.67,;36.76,5.37,;38.09,6.15,;39.43,5.39,;39.44,3.85,;40.76,6.17,;40.74,7.71,;42.06,8.48,;43.41,7.73,;43.42,6.18,;42.09,5.4,;44.76,5.41,;44.77,3.87,;46.09,6.19,;46,4.52,;25.06,3.78,;23.72,4.55,;22.39,3.78,;22.39,2.24,;23.74,1.47,;25.06,2.24,;21.06,1.46,;19.73,2.22,;18.4,1.45,;18.4,-.09,;19.75,-.86,;21.07,-.08,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1 | Reactome pathway
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at mouse CCR2 |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Mus musculus) | BDBM50382932
(CHEMBL2029422)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:8.8,1.0,(25.05,5.32,;26.39,4.55,;27.72,3.79,;29.05,4.55,;29.05,6.09,;27.72,6.87,;26.39,6.09,;30.38,6.86,;31.72,6.08,;31.73,4.55,;33.2,4.09,;34.1,5.35,;33.17,6.58,;35.42,6.13,;35.41,7.67,;36.76,5.37,;38.09,6.15,;39.43,5.39,;39.44,3.85,;40.76,6.17,;40.74,7.71,;42.06,8.48,;43.41,7.73,;43.42,6.18,;42.09,5.4,;44.76,5.41,;44.77,3.87,;46.09,6.19,;46,4.52,;25.06,3.78,;23.72,4.55,;22.39,3.78,;22.39,2.24,;23.74,1.47,;25.06,2.24,;21.06,1.46,;19.73,2.22,;18.4,1.45,;18.4,-.09,;19.75,-.86,;21.07,-.08,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1 | Reactome pathway
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TBA
Curated by ChEMBL
| Assay Description
Binding affinity to mouse CCR2 |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382951
(CHEMBL2029414)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1nccs1 |r,wU:4.7,wD:8.8,1.0,(-8.42,-28.77,;-7.09,-29.54,;-5.76,-30.3,;-4.43,-29.54,;-4.43,-28,;-5.76,-27.22,;-7.09,-28,;-3.09,-27.23,;-1.76,-28.01,;-1.74,-29.54,;-.27,-30,;.62,-28.74,;-.3,-27.51,;1.95,-27.96,;1.94,-26.42,;3.29,-28.72,;4.62,-27.94,;5.96,-28.7,;5.97,-30.24,;7.28,-27.92,;7.26,-26.4,;8.59,-25.61,;9.93,-26.37,;9.94,-27.91,;8.62,-28.69,;11.28,-28.68,;11.29,-30.22,;12.61,-27.9,;12.53,-29.57,;-8.42,-30.31,;-9.83,-29.69,;-10.86,-30.83,;-10.09,-32.17,;-8.58,-31.84,)| Show InChI InChI=1S/C23H27F3N4O3S/c24-23(25,26)16-3-1-2-15(12-16)20(32)28-13-19(31)30-10-6-18(14-30)29-17-4-7-22(33,8-5-17)21-27-9-11-34-21/h1-3,9,11-12,17-18,29,33H,4-8,10,13-14H2,(H,28,32)/t17-,18-,22-/m0/s1 | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382936
(CHEMBL2029571)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cc(ccn1)C#N)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(26.18,-29.46,;27.52,-30.23,;28.85,-30.99,;30.18,-30.23,;30.18,-28.69,;28.85,-27.91,;27.52,-28.69,;31.51,-27.93,;32.84,-28.7,;32.86,-30.23,;34.33,-30.69,;35.22,-29.43,;34.3,-28.2,;36.55,-28.66,;36.54,-27.12,;37.89,-29.42,;37.89,-30.95,;39.22,-31.71,;40.56,-30.94,;40.55,-29.39,;39.21,-28.63,;41.89,-31.7,;43.21,-30.92,;44.55,-31.68,;44.56,-33.23,;43.23,-34,;41.89,-33.24,;45.88,-30.9,;47.2,-30.12,;26.19,-31,;24.85,-30.23,;23.52,-31,;23.52,-32.55,;24.87,-33.31,;26.19,-32.54,;22.19,-33.32,;20.86,-32.56,;19.53,-33.33,;19.53,-34.87,;20.88,-35.64,;22.2,-34.86,)| Show InChI InChI=1S/C31H36N8O2/c32-19-22-6-14-33-28(18-22)38-15-7-23(8-16-38)30(40)39-17-9-26(21-39)37-25-4-10-31(41,11-5-25)27-3-2-24(20-36-27)29-34-12-1-13-35-29/h1-3,6,12-14,18,20,23,25-26,37,41H,4-5,7-11,15-17,21H2/t25-,26-,31-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382932
(CHEMBL2029422)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:8.8,1.0,(25.05,5.32,;26.39,4.55,;27.72,3.79,;29.05,4.55,;29.05,6.09,;27.72,6.87,;26.39,6.09,;30.38,6.86,;31.72,6.08,;31.73,4.55,;33.2,4.09,;34.1,5.35,;33.17,6.58,;35.42,6.13,;35.41,7.67,;36.76,5.37,;38.09,6.15,;39.43,5.39,;39.44,3.85,;40.76,6.17,;40.74,7.71,;42.06,8.48,;43.41,7.73,;43.42,6.18,;42.09,5.4,;44.76,5.41,;44.77,3.87,;46.09,6.19,;46,4.52,;25.06,3.78,;23.72,4.55,;22.39,3.78,;22.39,2.24,;23.74,1.47,;25.06,2.24,;21.06,1.46,;19.73,2.22,;18.4,1.45,;18.4,-.09,;19.75,-.86,;21.07,-.08,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1 | PDB
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| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382935
(CHEMBL2029572)Show SMILES OC1(CCN(CC1)c1cc(ccn1)C(F)(F)F)C(=O)N1CC[C@@H](C1)N[C@H]1CC[C@](O)(CC1)c1ccc(cn1)-c1ncccn1 |r,wU:25.27,wD:28.31,22.26,(7.23,-39.74,;7.24,-41.29,;7.24,-42.83,;8.57,-43.59,;9.9,-42.81,;9.9,-41.27,;8.56,-40.5,;11.24,-43.58,;12.56,-42.8,;13.9,-43.56,;13.91,-45.1,;12.57,-45.88,;11.24,-45.11,;15.22,-42.78,;16.56,-43.54,;15.21,-41.24,;16.55,-41.99,;5.9,-40.53,;5.89,-38.99,;4.57,-41.31,;3.68,-42.57,;2.21,-42.11,;2.19,-40.58,;3.65,-40.08,;.86,-39.8,;-.48,-40.57,;-.48,-42.11,;-1.81,-42.87,;-3.13,-42.11,;-4.47,-41.34,;-3.13,-40.57,;-1.81,-39.79,;-4.47,-42.88,;-5.8,-42.11,;-7.13,-42.88,;-7.13,-44.42,;-5.79,-45.19,;-4.46,-44.42,;-8.46,-45.2,;-9.79,-44.44,;-11.13,-45.21,;-11.12,-46.75,;-9.78,-47.52,;-8.45,-46.74,)| Show InChI InChI=1S/C31H36F3N7O3/c32-31(33,34)22-6-14-35-26(18-22)40-16-10-30(44,11-17-40)28(42)41-15-7-24(20-41)39-23-4-8-29(43,9-5-23)25-3-2-21(19-38-25)27-36-12-1-13-37-27/h1-3,6,12-14,18-19,23-24,39,43-44H,4-5,7-11,15-17,20H2/t23-,24-,29-/m0/s1 | PDB
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382938
(CHEMBL2029569)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1nccc(n1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(26.25,-19.16,;27.59,-19.93,;28.92,-20.7,;30.25,-19.93,;30.25,-18.39,;28.92,-17.62,;27.59,-18.39,;31.58,-17.63,;32.91,-18.4,;32.93,-19.94,;34.4,-20.4,;35.29,-19.14,;34.37,-17.9,;36.62,-18.36,;36.61,-16.82,;37.96,-19.12,;37.96,-20.65,;39.29,-21.41,;40.63,-20.64,;40.62,-19.1,;39.28,-18.33,;41.96,-21.4,;41.96,-22.94,;43.3,-23.7,;44.63,-22.93,;44.62,-21.38,;43.28,-20.62,;45.95,-20.6,;47.29,-21.36,;45.94,-19.06,;47.27,-19.82,;26.26,-20.71,;24.92,-19.94,;23.59,-20.71,;23.59,-22.25,;24.94,-23.02,;26.26,-22.24,;22.26,-23.02,;20.93,-22.26,;19.6,-23.03,;19.6,-24.57,;20.95,-25.34,;22.27,-24.56,)| Show InChI InChI=1S/C30H35F3N8O2/c31-30(32,33)25-6-14-36-28(39-25)40-15-7-20(8-16-40)27(42)41-17-9-23(19-41)38-22-4-10-29(43,11-5-22)24-3-2-21(18-37-24)26-34-12-1-13-35-26/h1-3,6,12-14,18,20,22-23,38,43H,4-5,7-11,15-17,19H2/t22-,23-,29-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382941
(CHEMBL2029424)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncco1 |r,wU:4.7,wD:8.8,1.0,(24.38,-2.82,;25.71,-3.59,;27.04,-4.36,;28.37,-3.59,;28.37,-2.05,;27.04,-1.28,;25.71,-2.05,;29.71,-1.29,;31.04,-2.06,;31.06,-3.6,;32.53,-4.05,;33.42,-2.8,;32.5,-1.56,;34.75,-2.02,;34.74,-.48,;36.09,-2.78,;37.42,-2,;38.75,-2.76,;38.77,-4.3,;40.08,-1.98,;40.06,-.45,;41.38,.33,;42.73,-.43,;42.74,-1.97,;41.42,-2.75,;44.08,-2.73,;44.09,-4.27,;45.41,-1.95,;45.33,-3.62,;24.38,-4.37,;23.05,-3.59,;21.72,-4.37,;21.72,-5.91,;23.06,-6.68,;24.39,-5.9,;20.39,-6.68,;18.97,-6.07,;17.95,-7.21,;18.72,-8.54,;20.23,-8.22,)| Show InChI InChI=1S/C28H30F3N5O4/c29-28(30,31)20-3-1-2-18(14-20)25(38)34-16-24(37)36-12-8-22(17-36)35-21-6-9-27(39,10-7-21)23-5-4-19(15-33-23)26-32-11-13-40-26/h1-5,11,13-15,21-22,35,39H,6-10,12,16-17H2,(H,34,38)/t21-,22-,27-/m0/s1 | PDB
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| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382936
(CHEMBL2029571)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cc(ccn1)C#N)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(26.18,-29.46,;27.52,-30.23,;28.85,-30.99,;30.18,-30.23,;30.18,-28.69,;28.85,-27.91,;27.52,-28.69,;31.51,-27.93,;32.84,-28.7,;32.86,-30.23,;34.33,-30.69,;35.22,-29.43,;34.3,-28.2,;36.55,-28.66,;36.54,-27.12,;37.89,-29.42,;37.89,-30.95,;39.22,-31.71,;40.56,-30.94,;40.55,-29.39,;39.21,-28.63,;41.89,-31.7,;43.21,-30.92,;44.55,-31.68,;44.56,-33.23,;43.23,-34,;41.89,-33.24,;45.88,-30.9,;47.2,-30.12,;26.19,-31,;24.85,-30.23,;23.52,-31,;23.52,-32.55,;24.87,-33.31,;26.19,-32.54,;22.19,-33.32,;20.86,-32.56,;19.53,-33.33,;19.53,-34.87,;20.88,-35.64,;22.2,-34.86,)| Show InChI InChI=1S/C31H36N8O2/c32-19-22-6-14-33-28(18-22)38-15-7-23(8-16-38)30(40)39-17-9-26(21-39)37-25-4-10-31(41,11-5-25)27-3-2-24(20-36-27)29-34-12-1-13-35-29/h1-3,6,12-14,18,20,23,25-26,37,41H,4-5,7-11,15-17,21H2/t25-,26-,31-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382935
(CHEMBL2029572)Show SMILES OC1(CCN(CC1)c1cc(ccn1)C(F)(F)F)C(=O)N1CC[C@@H](C1)N[C@H]1CC[C@](O)(CC1)c1ccc(cn1)-c1ncccn1 |r,wU:25.27,wD:28.31,22.26,(7.23,-39.74,;7.24,-41.29,;7.24,-42.83,;8.57,-43.59,;9.9,-42.81,;9.9,-41.27,;8.56,-40.5,;11.24,-43.58,;12.56,-42.8,;13.9,-43.56,;13.91,-45.1,;12.57,-45.88,;11.24,-45.11,;15.22,-42.78,;16.56,-43.54,;15.21,-41.24,;16.55,-41.99,;5.9,-40.53,;5.89,-38.99,;4.57,-41.31,;3.68,-42.57,;2.21,-42.11,;2.19,-40.58,;3.65,-40.08,;.86,-39.8,;-.48,-40.57,;-.48,-42.11,;-1.81,-42.87,;-3.13,-42.11,;-4.47,-41.34,;-3.13,-40.57,;-1.81,-39.79,;-4.47,-42.88,;-5.8,-42.11,;-7.13,-42.88,;-7.13,-44.42,;-5.79,-45.19,;-4.46,-44.42,;-8.46,-45.2,;-9.79,-44.44,;-11.13,-45.21,;-11.12,-46.75,;-9.78,-47.52,;-8.45,-46.74,)| Show InChI InChI=1S/C31H36F3N7O3/c32-31(33,34)22-6-14-35-26(18-22)40-16-10-30(44,11-17-40)28(42)41-15-7-24(20-41)39-23-4-8-29(43,9-5-23)25-3-2-21(19-38-25)27-36-12-1-13-37-27/h1-3,6,12-14,18-19,23-24,39,43-44H,4-5,7-11,15-17,20H2/t23-,24-,29-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382957
(CHEMBL2029407)Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N1CC[C@@H](C1)N[C@H]1CC[C@H](CC1)c1ccccc1 |r,wU:22.23,25.30,wD:19.22,(37.79,1.33,;37.78,2.87,;39.11,3.65,;39.03,1.98,;36.44,3.63,;36.43,5.17,;35.08,5.93,;33.76,5.15,;33.78,3.62,;35.12,2.85,;32.45,2.84,;32.47,1.3,;31.12,3.6,;29.79,2.82,;28.45,3.58,;28.44,5.12,;27.12,2.8,;26.23,1.55,;24.76,2,;24.74,3.54,;26.2,4.04,;23.41,4.31,;22.07,3.55,;22.07,2.01,;20.74,1.24,;19.41,2.01,;19.41,3.55,;20.74,4.32,;18.08,1.23,;16.75,2.01,;15.42,1.23,;15.42,-.31,;16.76,-1.08,;18.09,-.3,)| Show InChI InChI=1S/C26H30F3N3O2/c27-26(28,29)21-8-4-7-20(15-21)25(34)30-16-24(33)32-14-13-23(17-32)31-22-11-9-19(10-12-22)18-5-2-1-3-6-18/h1-8,15,19,22-23,31H,9-14,16-17H2,(H,30,34)/t19-,22+,23-/m0/s1 | PDB
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| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382948
(CHEMBL2029420)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1cncnc1 |r,wU:4.7,wD:8.8,1.0,(23.78,-43.01,;25.12,-43.78,;26.45,-44.54,;27.78,-43.78,;27.78,-42.24,;26.45,-41.46,;25.12,-42.24,;29.12,-41.48,;30.45,-42.25,;30.47,-43.78,;31.94,-44.24,;32.83,-42.98,;31.91,-41.75,;34.16,-42.2,;34.15,-40.66,;35.5,-42.96,;36.82,-42.18,;38.16,-42.95,;38.17,-44.49,;39.49,-42.17,;39.47,-40.64,;40.79,-39.85,;42.14,-40.61,;42.15,-42.16,;40.83,-42.93,;43.49,-42.92,;43.5,-44.46,;44.82,-42.14,;44.74,-43.81,;23.79,-44.55,;22.46,-43.78,;21.12,-44.55,;21.13,-46.09,;22.47,-46.86,;23.8,-46.09,;19.79,-46.87,;18.46,-46.11,;17.13,-46.88,;17.13,-48.42,;18.48,-49.19,;19.81,-48.41,)| Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)22-3-1-2-19(12-22)27(40)36-16-26(39)38-11-8-24(17-38)37-23-6-9-28(41,10-7-23)25-5-4-20(15-35-25)21-13-33-18-34-14-21/h1-5,12-15,18,23-24,37,41H,6-11,16-17H2,(H,36,40)/t23-,24-,28-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382940
(CHEMBL2029566)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(-3.21,-12.83,;-1.87,-13.6,;-.55,-14.36,;.78,-13.6,;.78,-12.06,;-.55,-11.28,;-1.87,-12.06,;2.12,-11.29,;3.45,-12.06,;3.47,-13.6,;4.94,-14.06,;5.83,-12.8,;4.91,-11.57,;7.16,-12.02,;7.15,-10.48,;8.5,-12.78,;8.5,-14.31,;9.83,-15.07,;11.16,-14.3,;11.16,-12.76,;9.82,-11.99,;12.5,-15.06,;12.5,-16.6,;13.83,-17.37,;15.17,-16.59,;15.16,-15.04,;13.82,-14.28,;16.48,-14.26,;17.82,-15.02,;16.47,-12.72,;17.81,-13.48,;-3.21,-14.37,;-4.54,-13.6,;-5.87,-14.37,;-5.87,-15.91,;-4.53,-16.68,;-3.2,-15.9,;-7.2,-16.68,;-8.53,-15.92,;-9.87,-16.69,;-9.86,-18.24,;-8.52,-19,;-7.19,-18.23,)| Show InChI InChI=1S/C32H37F3N6O2/c33-32(34,35)24-3-1-4-27(19-24)40-16-9-22(10-17-40)30(42)41-18-11-26(21-41)39-25-7-12-31(43,13-8-25)28-6-5-23(20-38-28)29-36-14-2-15-37-29/h1-6,14-15,19-20,22,25-26,39,43H,7-13,16-18,21H2/t25-,26-,31-/m0/s1 | PDB
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| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382937
(CHEMBL2029570)Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cc(ncn1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(-3.69,-30.07,;-2.36,-30.84,;-1.03,-31.6,;.3,-30.84,;.3,-29.3,;-1.03,-28.52,;-2.36,-29.3,;1.64,-28.53,;2.97,-29.31,;2.99,-30.84,;4.46,-31.3,;5.35,-30.04,;4.43,-28.81,;6.68,-29.26,;6.67,-27.72,;8.02,-30.02,;8.02,-31.56,;9.35,-32.32,;10.68,-31.54,;10.67,-30,;9.33,-29.23,;12.02,-32.31,;13.34,-31.53,;14.67,-32.29,;14.68,-33.83,;13.35,-34.61,;12.02,-33.84,;16,-31.51,;17.34,-32.27,;15.99,-29.97,;17.33,-30.72,;-3.69,-31.61,;-5.02,-30.84,;-6.35,-31.61,;-6.35,-33.15,;-5.01,-33.92,;-3.68,-33.15,;-7.68,-33.93,;-9.02,-33.17,;-10.35,-33.94,;-10.34,-35.48,;-9,-36.25,;-7.67,-35.47,)| Show InChI InChI=1S/C30H35F3N8O2/c31-30(32,33)25-16-26(38-19-37-25)40-13-6-20(7-14-40)28(42)41-15-8-23(18-41)39-22-4-9-29(43,10-5-22)24-3-2-21(17-36-24)27-34-11-1-12-35-27/h1-3,11-12,16-17,19-20,22-23,39,43H,4-10,13-15,18H2/t22-,23-,29-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50382949
(CHEMBL2029416)Show SMILES Cc1cccc(n1)[C@]1(O)CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:11.15,wD:15.16,7.8,(-7.59,-41.44,;-7.6,-39.9,;-8.94,-39.13,;-8.94,-37.59,;-7.61,-36.82,;-6.28,-37.59,;-6.27,-39.13,;-4.95,-36.82,;-6.28,-36.05,;-3.62,-37.58,;-2.29,-36.82,;-2.29,-35.28,;-3.62,-34.5,;-4.95,-35.28,;-.95,-34.51,;.38,-35.29,;.4,-36.82,;1.87,-37.28,;2.76,-36.02,;1.84,-34.79,;4.09,-35.24,;4.08,-33.7,;5.43,-36,;6.76,-35.22,;8.09,-35.98,;8.11,-37.52,;9.42,-35.2,;9.4,-33.68,;10.72,-32.89,;12.07,-33.65,;12.08,-35.19,;10.76,-35.97,;13.42,-35.96,;13.43,-37.5,;14.75,-35.18,;14.67,-36.85,)| Show InChI InChI=1S/C26H31F3N4O3/c1-17-4-2-7-22(31-17)25(36)11-8-20(9-12-25)32-21-10-13-33(16-21)23(34)15-30-24(35)18-5-3-6-19(14-18)26(27,28)29/h2-7,14,20-21,32,36H,8-13,15-16H2,1H3,(H,30,35)/t20-,21-,25-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting |
ACS Med Chem Lett 2: 913-918 (2011)
Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK |
More data for this
Ligand-Target Pair | |
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