Found 173 hits with Last Name = 'storace' and Initial = 'l' 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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MCE
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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)) | BDBM50331722
(CHEMBL1290636 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-ph...)Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@H](CC1)c1ccccc1 |r,wU:3.2,25.26,28.33,wD:7.8,(24.27,-20.7,;23.02,-19.81,;23.17,-18.27,;21.92,-17.37,;20.46,-17.85,;19.55,-16.6,;20.45,-15.36,;21.91,-15.83,;23.25,-15.06,;24.58,-15.83,;24.58,-17.38,;25.92,-15.06,;27.26,-15.83,;28.59,-15.06,;28.59,-13.52,;29.93,-15.83,;31.25,-15.06,;32.59,-15.83,;32.59,-17.38,;31.25,-18.15,;29.93,-17.38,;31.25,-19.69,;29.93,-20.46,;32.59,-20.46,;31.24,-21.22,;18.01,-16.6,;17.24,-17.94,;15.69,-17.94,;14.93,-16.6,;15.7,-15.27,;17.23,-15.28,;13.39,-16.6,;12.62,-15.26,;11.08,-15.26,;10.31,-16.59,;11.08,-17.93,;12.62,-17.93,)| Show InChI InChI=1S/C28H34F3N3O3/c1-2-37-25-18-34(23-13-11-20(12-14-23)19-7-4-3-5-8-19)17-24(25)33-26(35)16-32-27(36)21-9-6-10-22(15-21)28(29,30)31/h3-10,15,20,23-25H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t20-,23+,24-,25-/m0/s1 | PDB
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| n/a | n/a | 0.950 | n/a | n/a | n/a | n/a | n/a | n/a |
Incyte Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter |
Bioorg Med Chem Lett 20: 7473-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50363942
(CHEMBL1951766)Show SMILES Cc1ccc(cc1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:11.15,wD:17.21,7.8,(-10.43,2.36,;-8.89,2.39,;-8.15,3.74,;-6.61,3.78,;-5.81,2.46,;-6.55,1.1,;-8.1,1.07,;-4.27,2.5,;-5.05,3.84,;-3.46,1.18,;-1.93,1.21,;-1.18,2.56,;-1.98,3.88,;-3.53,3.85,;.36,2.59,;1.28,1.37,;2.73,1.87,;2.7,3.41,;1.23,3.86,;4.03,4.2,;5.37,3.45,;5.39,1.91,;6.7,4.23,;8.04,3.48,;9.36,4.27,;9.34,5.81,;10.71,3.51,;10.72,1.97,;12.06,1.22,;13.38,2.01,;13.36,3.55,;12.02,4.3,;14.68,4.35,;16.03,3.6,;14.66,5.89,;16.01,5.13,)| Show InChI InChI=1S/C27H32F3N3O3/c1-18-5-7-20(8-6-18)26(36)12-9-23(10-13-26)33-14-11-22(17-33)32-24(34)16-31-25(35)19-3-2-4-21(15-19)27(28,29)30/h2-8,15,22-23,36H,9-14,16-17H2,1H3,(H,31,35)(H,32,34)/t22-,23-,26-/m1/s1 | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50363942
(CHEMBL1951766)Show SMILES Cc1ccc(cc1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:11.15,wD:17.21,7.8,(-10.43,2.36,;-8.89,2.39,;-8.15,3.74,;-6.61,3.78,;-5.81,2.46,;-6.55,1.1,;-8.1,1.07,;-4.27,2.5,;-5.05,3.84,;-3.46,1.18,;-1.93,1.21,;-1.18,2.56,;-1.98,3.88,;-3.53,3.85,;.36,2.59,;1.28,1.37,;2.73,1.87,;2.7,3.41,;1.23,3.86,;4.03,4.2,;5.37,3.45,;5.39,1.91,;6.7,4.23,;8.04,3.48,;9.36,4.27,;9.34,5.81,;10.71,3.51,;10.72,1.97,;12.06,1.22,;13.38,2.01,;13.36,3.55,;12.02,4.3,;14.68,4.35,;16.03,3.6,;14.66,5.89,;16.01,5.13,)| Show InChI InChI=1S/C27H32F3N3O3/c1-18-5-7-20(8-6-18)26(36)12-9-23(10-13-26)33-14-11-22(17-33)32-24(34)16-31-25(35)19-3-2-4-21(15-19)27(28,29)30/h2-8,15,22-23,36H,9-14,16-17H2,1H3,(H,31,35)(H,32,34)/t22-,23-,26-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50331727
(CHEMBL1289203 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hy...)Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccc(C)cc1 |r,wU:3.2,25.26,wD:7.8,28.30,(4.62,-48.68,;3.37,-47.78,;3.52,-46.25,;2.27,-45.35,;.81,-45.83,;-.1,-44.58,;.81,-43.34,;2.26,-43.81,;3.6,-43.04,;4.93,-43.81,;4.93,-45.35,;6.26,-43.04,;7.6,-43.81,;8.93,-43.04,;8.93,-41.5,;10.26,-43.81,;11.59,-43.04,;12.93,-43.81,;12.93,-45.36,;11.6,-46.13,;10.26,-45.36,;11.6,-47.67,;10.26,-48.44,;12.93,-48.44,;11.58,-49.2,;-1.64,-44.58,;-2.41,-45.92,;-3.95,-45.92,;-4.72,-44.58,;-5.13,-43.09,;-3.94,-43.25,;-2.41,-43.25,;-6.25,-44.58,;-7.02,-43.24,;-8.56,-43.24,;-9.33,-44.57,;-10.87,-44.57,;-8.56,-45.91,;-7.02,-45.91,)| Show InChI InChI=1S/C29H36F3N3O4/c1-3-39-25-18-35(23-11-13-28(38,14-12-23)21-9-7-19(2)8-10-21)17-24(25)34-26(36)16-33-27(37)20-5-4-6-22(15-20)29(30,31)32/h4-10,15,23-25,38H,3,11-14,16-18H2,1-2H3,(H,33,37)(H,34,36)/t23-,24-,25-,28-/m0/s1 | PDB
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| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Incyte Corporation
Curated by ChEMBL
| Assay Description
Antagonist activity at human CCR2 assessed as inhibition of MCP1 induced chemotaxis after 30 mins |
Bioorg Med Chem Lett 20: 7473-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9 |
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)) | BDBM50331723
(CHEMBL1290637 | N-(2-oxo-2-((3S,4S)-1-(cis-4-pheny...)Show SMILES CCCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@H](CC1)c1ccccc1 |r,wU:4.3,26.27,29.34,wD:8.9,(2.69,-29.05,;2.84,-27.52,;1.59,-26.62,;1.75,-25.09,;.5,-24.19,;-.97,-24.67,;-1.87,-23.42,;-.97,-22.17,;.49,-22.65,;1.82,-21.88,;3.15,-22.65,;3.16,-24.19,;4.49,-21.88,;5.82,-22.65,;7.16,-21.88,;7.16,-20.34,;8.49,-22.65,;9.81,-21.88,;11.15,-22.65,;11.16,-24.2,;9.82,-24.96,;8.49,-24.2,;9.82,-26.5,;8.49,-27.28,;11.15,-27.28,;9.8,-28.04,;-3.41,-23.42,;-4.18,-24.76,;-5.72,-24.76,;-6.49,-23.42,;-5.72,-22.09,;-4.19,-22.09,;-8.02,-23.42,;-8.79,-22.08,;-10.33,-22.07,;-11.1,-23.41,;-10.33,-24.75,;-8.8,-24.75,)| Show InChI InChI=1S/C29H36F3N3O3/c1-2-15-38-26-19-35(24-13-11-21(12-14-24)20-7-4-3-5-8-20)18-25(26)34-27(36)17-33-28(37)22-9-6-10-23(16-22)29(30,31)32/h3-10,16,21,24-26H,2,11-15,17-19H2,1H3,(H,33,37)(H,34,36)/t21-,24+,25-,26-/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 |
Incyte Corporation
Curated by ChEMBL
| Assay Description
Antagonist activity at human CCR2 assessed as inhibition of MCP1 induced chemotaxis after 30 mins |
Bioorg Med Chem Lett 20: 7473-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Mus musculus) | BDBM50331722
(CHEMBL1290636 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-ph...)Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@H](CC1)c1ccccc1 |r,wU:3.2,25.26,28.33,wD:7.8,(24.27,-20.7,;23.02,-19.81,;23.17,-18.27,;21.92,-17.37,;20.46,-17.85,;19.55,-16.6,;20.45,-15.36,;21.91,-15.83,;23.25,-15.06,;24.58,-15.83,;24.58,-17.38,;25.92,-15.06,;27.26,-15.83,;28.59,-15.06,;28.59,-13.52,;29.93,-15.83,;31.25,-15.06,;32.59,-15.83,;32.59,-17.38,;31.25,-18.15,;29.93,-17.38,;31.25,-19.69,;29.93,-20.46,;32.59,-20.46,;31.24,-21.22,;18.01,-16.6,;17.24,-17.94,;15.69,-17.94,;14.93,-16.6,;15.7,-15.27,;17.23,-15.28,;13.39,-16.6,;12.62,-15.26,;11.08,-15.26,;10.31,-16.59,;11.08,-17.93,;12.62,-17.93,)| Show InChI InChI=1S/C28H34F3N3O3/c1-2-37-25-18-34(23-13-11-20(12-14-23)19-7-4-3-5-8-19)17-24(25)33-26(35)16-32-27(36)21-9-6-10-22(15-21)28(29,30)31/h3-10,15,20,23-25H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t20-,23+,24-,25-/m0/s1 | Reactome pathway
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| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Incyte Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter |
Bioorg Med Chem Lett 20: 7473-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9 |
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
(Mus musculus) | BDBM50331723
(CHEMBL1290637 | N-(2-oxo-2-((3S,4S)-1-(cis-4-pheny...)Show SMILES CCCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@H](CC1)c1ccccc1 |r,wU:4.3,26.27,29.34,wD:8.9,(2.69,-29.05,;2.84,-27.52,;1.59,-26.62,;1.75,-25.09,;.5,-24.19,;-.97,-24.67,;-1.87,-23.42,;-.97,-22.17,;.49,-22.65,;1.82,-21.88,;3.15,-22.65,;3.16,-24.19,;4.49,-21.88,;5.82,-22.65,;7.16,-21.88,;7.16,-20.34,;8.49,-22.65,;9.81,-21.88,;11.15,-22.65,;11.16,-24.2,;9.82,-24.96,;8.49,-24.2,;9.82,-26.5,;8.49,-27.28,;11.15,-27.28,;9.8,-28.04,;-3.41,-23.42,;-4.18,-24.76,;-5.72,-24.76,;-6.49,-23.42,;-5.72,-22.09,;-4.19,-22.09,;-8.02,-23.42,;-8.79,-22.08,;-10.33,-22.07,;-11.1,-23.41,;-10.33,-24.75,;-8.8,-24.75,)| Show InChI InChI=1S/C29H36F3N3O3/c1-2-15-38-26-19-35(24-13-11-21(12-14-24)20-7-4-3-5-8-20)18-25(26)34-27(36)17-33-28(37)22-9-6-10-23(16-22)29(30,31)32/h3-10,16,21,24-26H,2,11-15,17-19H2,1H3,(H,33,37)(H,34,36)/t21-,24+,25-,26-/m0/s1 | Reactome pathway
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| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Incyte Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter |
Bioorg Med Chem Lett 20: 7473-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Mus musculus) | BDBM50331727
(CHEMBL1289203 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hy...)Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccc(C)cc1 |r,wU:3.2,25.26,wD:7.8,28.30,(4.62,-48.68,;3.37,-47.78,;3.52,-46.25,;2.27,-45.35,;.81,-45.83,;-.1,-44.58,;.81,-43.34,;2.26,-43.81,;3.6,-43.04,;4.93,-43.81,;4.93,-45.35,;6.26,-43.04,;7.6,-43.81,;8.93,-43.04,;8.93,-41.5,;10.26,-43.81,;11.59,-43.04,;12.93,-43.81,;12.93,-45.36,;11.6,-46.13,;10.26,-45.36,;11.6,-47.67,;10.26,-48.44,;12.93,-48.44,;11.58,-49.2,;-1.64,-44.58,;-2.41,-45.92,;-3.95,-45.92,;-4.72,-44.58,;-5.13,-43.09,;-3.94,-43.25,;-2.41,-43.25,;-6.25,-44.58,;-7.02,-43.24,;-8.56,-43.24,;-9.33,-44.57,;-10.87,-44.57,;-8.56,-45.91,;-7.02,-45.91,)| Show InChI InChI=1S/C29H36F3N3O4/c1-3-39-25-18-35(23-11-13-28(38,14-12-23)21-9-7-19(2)8-10-21)17-24(25)34-26(36)16-33-27(37)20-5-4-6-22(15-20)29(30,31)32/h4-10,15,23-25,38H,3,11-14,16-18H2,1-2H3,(H,33,37)(H,34,36)/t23-,24-,25-,28-/m0/s1 | Reactome pathway
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PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Incyte Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter |
Bioorg Med Chem Lett 20: 7473-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50331727
(CHEMBL1289203 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hy...)Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccc(C)cc1 |r,wU:3.2,25.26,wD:7.8,28.30,(4.62,-48.68,;3.37,-47.78,;3.52,-46.25,;2.27,-45.35,;.81,-45.83,;-.1,-44.58,;.81,-43.34,;2.26,-43.81,;3.6,-43.04,;4.93,-43.81,;4.93,-45.35,;6.26,-43.04,;7.6,-43.81,;8.93,-43.04,;8.93,-41.5,;10.26,-43.81,;11.59,-43.04,;12.93,-43.81,;12.93,-45.36,;11.6,-46.13,;10.26,-45.36,;11.6,-47.67,;10.26,-48.44,;12.93,-48.44,;11.58,-49.2,;-1.64,-44.58,;-2.41,-45.92,;-3.95,-45.92,;-4.72,-44.58,;-5.13,-43.09,;-3.94,-43.25,;-2.41,-43.25,;-6.25,-44.58,;-7.02,-43.24,;-8.56,-43.24,;-9.33,-44.57,;-10.87,-44.57,;-8.56,-45.91,;-7.02,-45.91,)| Show InChI InChI=1S/C29H36F3N3O4/c1-3-39-25-18-35(23-11-13-28(38,14-12-23)21-9-7-19(2)8-10-21)17-24(25)34-26(36)16-33-27(37)20-5-4-6-22(15-20)29(30,31)32/h4-10,15,23-25,38H,3,11-14,16-18H2,1-2H3,(H,33,37)(H,34,36)/t23-,24-,25-,28-/m0/s1 | PDB
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PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Incyte Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter |
Bioorg Med Chem Lett 20: 7473-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50331726
(CHEMBL1289083 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hy...)Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccccc1 |r,wU:3.2,25.26,wD:7.8,28.30,(29.02,-41.06,;27.77,-40.16,;27.93,-38.63,;26.68,-37.73,;25.22,-38.21,;24.31,-36.96,;25.21,-35.71,;26.67,-36.19,;28,-35.42,;29.34,-36.19,;29.34,-37.73,;30.67,-35.42,;32,-36.19,;33.34,-35.42,;33.34,-33.88,;34.67,-36.19,;36,-35.42,;37.33,-36.18,;37.34,-37.73,;36,-38.51,;34.67,-37.73,;36,-40.05,;34.67,-40.81,;37.34,-40.82,;35.99,-41.58,;22.77,-36.96,;22,-38.3,;20.46,-38.3,;19.69,-36.96,;19.28,-35.47,;20.46,-35.63,;22,-35.63,;18.15,-36.96,;17.39,-35.62,;15.85,-35.61,;15.07,-36.95,;15.85,-38.29,;17.39,-38.29,)| Show InChI InChI=1S/C28H34F3N3O4/c1-2-38-24-18-34(22-11-13-27(37,14-12-22)20-8-4-3-5-9-20)17-23(24)33-25(35)16-32-26(36)19-7-6-10-21(15-19)28(29,30)31/h3-10,15,22-24,37H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t22-,23-,24-,27-/m0/s1 | PDB
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| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Incyte Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter |
Bioorg Med Chem Lett 20: 7473-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50363952
(CHEMBL1951777)Show SMILES Cc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:11.15,wD:17.21,7.8,(-9.17,-25.25,;-7.63,-25.22,;-6.89,-23.87,;-5.35,-23.83,;-4.55,-25.15,;-5.29,-26.51,;-6.84,-26.54,;-3.01,-25.11,;-3.79,-23.77,;-2.2,-26.43,;-.67,-26.4,;.08,-25.05,;-.72,-23.73,;-2.27,-23.76,;1.62,-25.02,;2.54,-26.24,;3.99,-25.74,;3.96,-24.2,;2.49,-23.75,;5.29,-23.41,;6.63,-24.17,;6.65,-25.71,;7.96,-23.38,;9.3,-24.13,;10.62,-23.35,;10.6,-21.81,;11.97,-24.1,;11.98,-25.64,;13.32,-26.39,;14.64,-25.6,;14.62,-24.06,;13.28,-23.31,;15.94,-23.27,;17.29,-24.01,;15.92,-21.73,;17.27,-22.49,)| Show InChI InChI=1S/C26H31F3N4O3/c1-17-5-6-20(14-30-17)25(36)10-7-22(8-11-25)33-12-9-21(16-33)32-23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,21-22,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t21-,22-,25-/m1/s1 | PDB
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| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
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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| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human CCR2-mediated Erk phosphorylation |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50363944
(CHEMBL1951769)Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1cccnc1 |r,wU:4.7,wD:10.13,1.0,(-5.98,-12.63,;-5.2,-13.97,;-4.4,-15.29,;-2.86,-15.26,;-2.12,-13.91,;-2.92,-12.59,;-4.46,-12.62,;-.58,-13.88,;.35,-15.1,;1.8,-14.6,;1.77,-13.06,;.3,-12.61,;3.09,-12.27,;4.44,-13.03,;4.46,-14.57,;5.76,-12.24,;7.1,-12.99,;8.43,-12.21,;8.41,-10.67,;9.77,-12.96,;9.78,-14.5,;11.12,-15.25,;12.45,-14.47,;12.43,-12.92,;11.08,-12.17,;13.75,-12.13,;15.09,-12.88,;13.72,-10.59,;15.07,-11.35,;-6.74,-14.01,;-7.54,-12.7,;-9.08,-12.73,;-9.83,-14.08,;-9.03,-15.4,;-7.49,-15.37,)| Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)18-4-1-3-17(13-18)23(34)30-15-22(33)31-20-8-12-32(16-20)21-6-9-24(35,10-7-21)19-5-2-11-29-14-19/h1-5,11,13-14,20-21,35H,6-10,12,15-16H2,(H,30,34)(H,31,33)/t20-,21-,24-/m1/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
Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
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
(Homo sapiens (Human)) | BDBM50363954
(CHEMBL1951779)Show SMILES CCOc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:13.17,wD:19.23,9.10,(-12.06,-40.23,;-10.52,-40.2,;-9.72,-41.52,;-8.18,-41.49,;-7.44,-40.14,;-5.9,-40.1,;-5.1,-41.42,;-5.85,-42.78,;-7.39,-42.81,;-3.56,-41.38,;-4.34,-40.04,;-2.75,-42.7,;-1.22,-42.67,;-.48,-41.32,;-1.27,-40,;-2.82,-40.03,;1.06,-41.29,;1.99,-42.51,;3.44,-42.01,;3.41,-40.47,;1.94,-40.02,;4.74,-39.68,;6.08,-40.44,;6.1,-41.98,;7.4,-39.65,;8.75,-40.4,;10.07,-39.62,;10.05,-38.08,;11.41,-40.37,;11.42,-41.91,;12.77,-42.66,;14.09,-41.88,;14.07,-40.33,;12.72,-39.58,;15.39,-39.54,;16.73,-40.28,;15.36,-38,;16.71,-38.76,)| Show InChI InChI=1S/C27H33F3N4O4/c1-2-38-24-7-6-20(15-31-24)26(37)11-8-22(9-12-26)34-13-10-21(17-34)33-23(35)16-32-25(36)18-4-3-5-19(14-18)27(28,29)30/h3-7,14-15,21-22,37H,2,8-13,16-17H2,1H3,(H,32,36)(H,33,35)/t21-,22-,26-/m1/s1 | PDB
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PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
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
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)) | BDBM50331723
(CHEMBL1290637 | N-(2-oxo-2-((3S,4S)-1-(cis-4-pheny...)Show SMILES CCCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@H](CC1)c1ccccc1 |r,wU:4.3,26.27,29.34,wD:8.9,(2.69,-29.05,;2.84,-27.52,;1.59,-26.62,;1.75,-25.09,;.5,-24.19,;-.97,-24.67,;-1.87,-23.42,;-.97,-22.17,;.49,-22.65,;1.82,-21.88,;3.15,-22.65,;3.16,-24.19,;4.49,-21.88,;5.82,-22.65,;7.16,-21.88,;7.16,-20.34,;8.49,-22.65,;9.81,-21.88,;11.15,-22.65,;11.16,-24.2,;9.82,-24.96,;8.49,-24.2,;9.82,-26.5,;8.49,-27.28,;11.15,-27.28,;9.8,-28.04,;-3.41,-23.42,;-4.18,-24.76,;-5.72,-24.76,;-6.49,-23.42,;-5.72,-22.09,;-4.19,-22.09,;-8.02,-23.42,;-8.79,-22.08,;-10.33,-22.07,;-11.1,-23.41,;-10.33,-24.75,;-8.8,-24.75,)| Show InChI InChI=1S/C29H36F3N3O3/c1-2-15-38-26-19-35(24-13-11-21(12-14-24)20-7-4-3-5-8-20)18-25(26)34-27(36)17-33-28(37)22-9-6-10-23(16-22)29(30,31)32/h3-10,16,21,24-26H,2,11-15,17-19H2,1H3,(H,33,37)(H,34,36)/t21-,24+,25-,26-/m0/s1 | PDB
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Incyte Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter |
Bioorg Med Chem Lett 20: 7473-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50331726
(CHEMBL1289083 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hy...)Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccccc1 |r,wU:3.2,25.26,wD:7.8,28.30,(29.02,-41.06,;27.77,-40.16,;27.93,-38.63,;26.68,-37.73,;25.22,-38.21,;24.31,-36.96,;25.21,-35.71,;26.67,-36.19,;28,-35.42,;29.34,-36.19,;29.34,-37.73,;30.67,-35.42,;32,-36.19,;33.34,-35.42,;33.34,-33.88,;34.67,-36.19,;36,-35.42,;37.33,-36.18,;37.34,-37.73,;36,-38.51,;34.67,-37.73,;36,-40.05,;34.67,-40.81,;37.34,-40.82,;35.99,-41.58,;22.77,-36.96,;22,-38.3,;20.46,-38.3,;19.69,-36.96,;19.28,-35.47,;20.46,-35.63,;22,-35.63,;18.15,-36.96,;17.39,-35.62,;15.85,-35.61,;15.07,-36.95,;15.85,-38.29,;17.39,-38.29,)| Show InChI InChI=1S/C28H34F3N3O4/c1-2-38-24-18-34(22-11-13-27(37,14-12-22)20-8-4-3-5-9-20)17-23(24)33-25(35)16-32-26(36)19-7-6-10-21(15-19)28(29,30)31/h3-10,15,22-24,37H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t22-,23-,24-,27-/m0/s1 | PDB
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Incyte Corporation
Curated by ChEMBL
| Assay Description
Antagonist activity at human CCR2 assessed as inhibition of MCP1 induced chemotaxis after 30 mins |
Bioorg Med Chem Lett 20: 7473-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50363945
(CHEMBL1951770)Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccncc1 |r,wU:4.7,wD:10.13,1.0,(-5.8,-20.26,;-5.02,-21.6,;-4.22,-22.92,;-2.68,-22.89,;-1.94,-21.54,;-2.74,-20.22,;-4.28,-20.25,;-.4,-21.51,;.52,-22.73,;1.98,-22.23,;1.95,-20.69,;.48,-20.24,;3.27,-19.9,;4.62,-20.66,;4.64,-22.2,;5.94,-19.87,;7.28,-20.62,;8.61,-19.84,;8.59,-18.3,;9.95,-20.59,;9.96,-22.13,;11.3,-22.88,;12.63,-22.1,;12.6,-20.55,;11.26,-19.8,;13.93,-19.76,;15.27,-20.51,;13.9,-18.22,;15.25,-18.98,;-6.56,-21.64,;-7.36,-20.33,;-8.9,-20.36,;-9.65,-21.71,;-8.85,-23.03,;-7.31,-23,)| Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)19-3-1-2-17(14-19)23(34)30-15-22(33)31-20-8-13-32(16-20)21-4-9-24(35,10-5-21)18-6-11-29-12-7-18/h1-3,6-7,11-12,14,20-21,35H,4-5,8-10,13,15-16H2,(H,30,34)(H,31,33)/t20-,21-,24-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50363954
(CHEMBL1951779)Show SMILES CCOc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:13.17,wD:19.23,9.10,(-12.06,-40.23,;-10.52,-40.2,;-9.72,-41.52,;-8.18,-41.49,;-7.44,-40.14,;-5.9,-40.1,;-5.1,-41.42,;-5.85,-42.78,;-7.39,-42.81,;-3.56,-41.38,;-4.34,-40.04,;-2.75,-42.7,;-1.22,-42.67,;-.48,-41.32,;-1.27,-40,;-2.82,-40.03,;1.06,-41.29,;1.99,-42.51,;3.44,-42.01,;3.41,-40.47,;1.94,-40.02,;4.74,-39.68,;6.08,-40.44,;6.1,-41.98,;7.4,-39.65,;8.75,-40.4,;10.07,-39.62,;10.05,-38.08,;11.41,-40.37,;11.42,-41.91,;12.77,-42.66,;14.09,-41.88,;14.07,-40.33,;12.72,-39.58,;15.39,-39.54,;16.73,-40.28,;15.36,-38,;16.71,-38.76,)| Show InChI InChI=1S/C27H33F3N4O4/c1-2-38-24-7-6-20(15-31-24)26(37)11-8-22(9-12-26)34-13-10-21(17-34)33-23(35)16-32-25(36)18-4-3-5-19(14-18)27(28,29)30/h3-7,14-15,21-22,37H,2,8-13,16-17H2,1H3,(H,32,36)(H,33,35)/t21-,22-,26-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50363943
(CHEMBL1951768)Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccccn1 |r,wU:4.7,wD:10.13,1.0,(-5.87,-4.88,;-5.09,-6.22,;-4.29,-7.54,;-2.75,-7.5,;-2.01,-6.16,;-2.81,-4.84,;-4.35,-4.87,;-.47,-6.13,;.45,-7.35,;1.91,-6.85,;1.88,-5.31,;.41,-4.86,;3.2,-4.52,;4.55,-5.27,;4.57,-6.81,;5.87,-4.49,;7.21,-5.24,;8.54,-4.45,;8.52,-2.91,;9.88,-5.21,;9.89,-6.75,;11.23,-7.5,;12.56,-6.71,;12.53,-5.16,;11.19,-4.42,;13.86,-4.37,;15.2,-5.12,;13.83,-2.83,;15.18,-3.59,;-6.63,-6.26,;-7.43,-4.94,;-8.97,-4.97,;-9.72,-6.33,;-8.92,-7.64,;-7.38,-7.62,)| Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)18-5-3-4-17(14-18)23(34)30-15-22(33)31-19-9-13-32(16-19)20-7-10-24(35,11-8-20)21-6-1-2-12-29-21/h1-6,12,14,19-20,35H,7-11,13,15-16H2,(H,30,34)(H,31,33)/t19-,20-,24-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50363943
(CHEMBL1951768)Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccccn1 |r,wU:4.7,wD:10.13,1.0,(-5.87,-4.88,;-5.09,-6.22,;-4.29,-7.54,;-2.75,-7.5,;-2.01,-6.16,;-2.81,-4.84,;-4.35,-4.87,;-.47,-6.13,;.45,-7.35,;1.91,-6.85,;1.88,-5.31,;.41,-4.86,;3.2,-4.52,;4.55,-5.27,;4.57,-6.81,;5.87,-4.49,;7.21,-5.24,;8.54,-4.45,;8.52,-2.91,;9.88,-5.21,;9.89,-6.75,;11.23,-7.5,;12.56,-6.71,;12.53,-5.16,;11.19,-4.42,;13.86,-4.37,;15.2,-5.12,;13.83,-2.83,;15.18,-3.59,;-6.63,-6.26,;-7.43,-4.94,;-8.97,-4.97,;-9.72,-6.33,;-8.92,-7.64,;-7.38,-7.62,)| Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)18-5-3-4-17(14-18)23(34)30-15-22(33)31-19-9-13-32(16-19)20-7-10-24(35,11-8-20)21-6-1-2-12-29-21/h1-6,12,14,19-20,35H,7-11,13,15-16H2,(H,30,34)(H,31,33)/t19-,20-,24-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
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
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
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)) | 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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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)) | 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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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)) | 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 CCR2 in human PBMC after 30 mins by gamma counter |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
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)) | BDBM50331728
(CHEMBL1289316 | N-(2-((3S,4S)-1-(cis-4-(benzo[d][1...)Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccc2OCOc2c1 |r,wU:25.26,3.2,wD:7.8,28.30,(30.12,-51.02,;28.87,-50.12,;29.03,-48.59,;27.78,-47.69,;26.31,-48.17,;25.41,-46.92,;26.31,-45.68,;27.77,-46.15,;29.1,-45.38,;30.43,-46.15,;30.43,-47.69,;31.77,-45.38,;33.1,-46.15,;34.43,-45.38,;34.43,-43.84,;35.77,-46.15,;37.1,-45.38,;38.43,-46.15,;38.44,-47.7,;37.1,-48.47,;35.77,-47.7,;37.1,-50.01,;35.77,-50.78,;38.43,-50.78,;37.08,-51.54,;23.87,-46.93,;23.1,-48.26,;21.55,-48.26,;20.78,-46.92,;20.38,-45.43,;21.56,-45.59,;23.09,-45.59,;19.25,-46.92,;18.48,-48.25,;16.95,-48.25,;16.17,-46.91,;14.67,-46.59,;14.51,-45.06,;15.92,-44.44,;16.94,-45.58,;18.48,-45.58,)| Show InChI InChI=1S/C29H34F3N3O6/c1-2-39-25-16-35(21-8-10-28(38,11-9-21)19-6-7-23-24(13-19)41-17-40-23)15-22(25)34-26(36)14-33-27(37)18-4-3-5-20(12-18)29(30,31)32/h3-7,12-13,21-22,25,38H,2,8-11,14-17H2,1H3,(H,33,37)(H,34,36)/t21-,22-,25-,28-/m0/s1 | PDB
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Incyte Corporation
Curated by ChEMBL
| Assay Description
Antagonist activity at human CCR2 assessed as inhibition of MCP1 induced chemotaxis after 30 mins |
Bioorg Med Chem Lett 20: 7473-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9 |
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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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)) | BDBM50363944
(CHEMBL1951769)Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1cccnc1 |r,wU:4.7,wD:10.13,1.0,(-5.98,-12.63,;-5.2,-13.97,;-4.4,-15.29,;-2.86,-15.26,;-2.12,-13.91,;-2.92,-12.59,;-4.46,-12.62,;-.58,-13.88,;.35,-15.1,;1.8,-14.6,;1.77,-13.06,;.3,-12.61,;3.09,-12.27,;4.44,-13.03,;4.46,-14.57,;5.76,-12.24,;7.1,-12.99,;8.43,-12.21,;8.41,-10.67,;9.77,-12.96,;9.78,-14.5,;11.12,-15.25,;12.45,-14.47,;12.43,-12.92,;11.08,-12.17,;13.75,-12.13,;15.09,-12.88,;13.72,-10.59,;15.07,-11.35,;-6.74,-14.01,;-7.54,-12.7,;-9.08,-12.73,;-9.83,-14.08,;-9.03,-15.4,;-7.49,-15.37,)| Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)18-4-1-3-17(13-18)23(34)30-15-22(33)31-20-8-12-32(16-20)21-6-9-24(35,10-7-21)19-5-2-11-29-14-19/h1-5,11,13-14,20-21,35H,6-10,12,15-16H2,(H,30,34)(H,31,33)/t20-,21-,24-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50363945
(CHEMBL1951770)Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccncc1 |r,wU:4.7,wD:10.13,1.0,(-5.8,-20.26,;-5.02,-21.6,;-4.22,-22.92,;-2.68,-22.89,;-1.94,-21.54,;-2.74,-20.22,;-4.28,-20.25,;-.4,-21.51,;.52,-22.73,;1.98,-22.23,;1.95,-20.69,;.48,-20.24,;3.27,-19.9,;4.62,-20.66,;4.64,-22.2,;5.94,-19.87,;7.28,-20.62,;8.61,-19.84,;8.59,-18.3,;9.95,-20.59,;9.96,-22.13,;11.3,-22.88,;12.63,-22.1,;12.6,-20.55,;11.26,-19.8,;13.93,-19.76,;15.27,-20.51,;13.9,-18.22,;15.25,-18.98,;-6.56,-21.64,;-7.36,-20.33,;-8.9,-20.36,;-9.65,-21.71,;-8.85,-23.03,;-7.31,-23,)| Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)19-3-1-2-17(14-19)23(34)30-15-22(33)31-20-8-13-32(16-20)21-4-9-24(35,10-5-21)18-6-11-29-12-7-18/h1-3,6-7,11-12,14,20-21,35H,4-5,8-10,13,15-16H2,(H,30,34)(H,31,33)/t20-,21-,24-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
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)) | 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 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50363950
(CHEMBL1951775)Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccnnc1 |r,wU:4.7,wD:10.13,1.0,(-4.71,-6.18,;-3.93,-7.52,;-3.12,-8.84,;-1.59,-8.8,;-.84,-7.46,;-1.64,-6.14,;-3.18,-6.17,;.7,-7.43,;1.62,-8.65,;3.08,-8.14,;3.05,-6.61,;1.57,-6.16,;4.37,-5.82,;5.71,-6.57,;5.73,-8.11,;7.04,-5.79,;8.38,-6.54,;9.7,-5.75,;9.69,-4.21,;11.05,-6.51,;11.06,-8.04,;12.4,-8.8,;13.73,-8.01,;13.7,-6.46,;12.36,-5.72,;15.02,-5.67,;16.37,-6.42,;15,-4.13,;16.35,-4.89,;-5.47,-7.55,;-6.27,-6.24,;-7.8,-6.27,;-8.55,-7.62,;-7.75,-8.94,;-6.21,-8.91,)| Show InChI InChI=1S/C24H28F3N5O3/c25-24(26,27)17-3-1-2-16(12-17)22(34)28-14-21(33)31-19-7-11-32(15-19)20-4-8-23(35,9-5-20)18-6-10-29-30-13-18/h1-3,6,10,12-13,19-20,35H,4-5,7-9,11,14-15H2,(H,28,34)(H,31,33)/t19-,20-,23-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50331728
(CHEMBL1289316 | N-(2-((3S,4S)-1-(cis-4-(benzo[d][1...)Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccc2OCOc2c1 |r,wU:25.26,3.2,wD:7.8,28.30,(30.12,-51.02,;28.87,-50.12,;29.03,-48.59,;27.78,-47.69,;26.31,-48.17,;25.41,-46.92,;26.31,-45.68,;27.77,-46.15,;29.1,-45.38,;30.43,-46.15,;30.43,-47.69,;31.77,-45.38,;33.1,-46.15,;34.43,-45.38,;34.43,-43.84,;35.77,-46.15,;37.1,-45.38,;38.43,-46.15,;38.44,-47.7,;37.1,-48.47,;35.77,-47.7,;37.1,-50.01,;35.77,-50.78,;38.43,-50.78,;37.08,-51.54,;23.87,-46.93,;23.1,-48.26,;21.55,-48.26,;20.78,-46.92,;20.38,-45.43,;21.56,-45.59,;23.09,-45.59,;19.25,-46.92,;18.48,-48.25,;16.95,-48.25,;16.17,-46.91,;14.67,-46.59,;14.51,-45.06,;15.92,-44.44,;16.94,-45.58,;18.48,-45.58,)| Show InChI InChI=1S/C29H34F3N3O6/c1-2-39-25-16-35(21-8-10-28(38,11-9-21)19-6-7-23-24(13-19)41-17-40-23)15-22(25)34-26(36)14-33-27(37)18-4-3-5-20(12-18)29(30,31)32/h3-7,12-13,21-22,25,38H,2,8-11,14-17H2,1H3,(H,33,37)(H,34,36)/t21-,22-,25-,28-/m0/s1 | PDB
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Incyte Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter |
Bioorg Med Chem Lett 20: 7473-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9 |
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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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)) | BDBM50363952
(CHEMBL1951777)Show SMILES Cc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:11.15,wD:17.21,7.8,(-9.17,-25.25,;-7.63,-25.22,;-6.89,-23.87,;-5.35,-23.83,;-4.55,-25.15,;-5.29,-26.51,;-6.84,-26.54,;-3.01,-25.11,;-3.79,-23.77,;-2.2,-26.43,;-.67,-26.4,;.08,-25.05,;-.72,-23.73,;-2.27,-23.76,;1.62,-25.02,;2.54,-26.24,;3.99,-25.74,;3.96,-24.2,;2.49,-23.75,;5.29,-23.41,;6.63,-24.17,;6.65,-25.71,;7.96,-23.38,;9.3,-24.13,;10.62,-23.35,;10.6,-21.81,;11.97,-24.1,;11.98,-25.64,;13.32,-26.39,;14.64,-25.6,;14.62,-24.06,;13.28,-23.31,;15.94,-23.27,;17.29,-24.01,;15.92,-21.73,;17.27,-22.49,)| Show InChI InChI=1S/C26H31F3N4O3/c1-17-5-6-20(14-30-17)25(36)10-7-22(8-11-25)33-12-9-21(16-33)32-23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,21-22,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t21-,22-,25-/m1/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
Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
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)) | BDBM50363949
(CHEMBL1951774)Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1cccnn1 |r,wU:4.7,wD:10.13,1.0,(-4.96,2.61,;-4.18,1.27,;-3.38,-.05,;-1.84,-.01,;-1.1,1.33,;-1.9,2.65,;-3.44,2.62,;.44,1.36,;1.36,.14,;2.82,.64,;2.79,2.18,;1.32,2.63,;4.11,2.97,;5.46,2.22,;5.48,.68,;6.78,3,;8.12,2.25,;9.45,3.04,;9.43,4.58,;10.79,2.28,;10.8,.74,;12.14,-.01,;13.47,.78,;13.44,2.33,;12.1,3.07,;14.77,3.12,;16.11,2.37,;14.74,4.66,;16.09,3.9,;-5.72,1.23,;-6.52,2.55,;-8.06,2.52,;-8.81,1.16,;-8.01,-.15,;-6.47,-.13,)| Show InChI InChI=1S/C24H28F3N5O3/c25-24(26,27)17-4-1-3-16(13-17)22(34)28-14-21(33)30-18-8-12-32(15-18)19-6-9-23(35,10-7-19)20-5-2-11-29-31-20/h1-5,11,13,18-19,35H,6-10,12,14-15H2,(H,28,34)(H,30,33)/t18-,19-,23-/m1/s1 | PDB
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UniProtKB/SwissProt
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| Article
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| n/a | n/a | 5.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins |
ACS Med Chem Lett 2: 450-454 (2011)
Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116 |
More data for this
Ligand-Target Pair | |
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