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Compile Data Set for Download or QSAR

Found 1089 hits with Last Name = 'devraj' and Initial = 'r'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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2.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 11


(Homo sapiens (Human))
BDBM50346920
PNG
(CHEMBL1795686)
Show SMILES CCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(ccc2C)C(=O)NCCO)c1=O
Show InChI InChI=1S/C23H23F2N3O4/c1-3-18-22(32-12-16-6-7-17(24)11-19(16)25)27-13-28(23(18)31)20-10-15(5-4-14(20)2)21(30)26-8-9-29/h4-7,10-11,13,29H,3,8-9,12H2,1-2H3,(H,26,30)
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6n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38beta kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11


(Homo sapiens (Human))
BDBM50346919
PNG
(CHEMBL1795685)
Show SMILES Cc1ccc(cc1-n1cnc(OCc2ccc(F)cc2F)c(C)c1=O)C(=O)NCCO
Show InChI InChI=1S/C22H21F2N3O4/c1-13-3-4-15(20(29)25-7-8-28)9-19(13)27-12-26-21(14(2)22(27)30)31-11-16-5-6-17(23)10-18(16)24/h3-6,9-10,12,28H,7-8,11H2,1-2H3,(H,25,29)
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17n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38beta kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38beta kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50346918
PNG
(CHEMBL1738710)
Show SMILES Cc1ccc(cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O)C(=O)NCCO
Show InChI InChI=1S/C21H18ClF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29)
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193n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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>4.00E+5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JNK2


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50382932
PNG
(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
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n/an/a 0.5n/an/an/an/an/an/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
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against CCRF-CEM leukemic cell DHFR(Dihydro folate reductase).


J Med Chem 38: 3798-805 (1995)


BindingDB Entry DOI: 10.7270/Q2FQ9VN5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM50029766
PNG
(2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYL...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
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n/an/a 0.850n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)


J Med Chem 40: 470-8 (1997)


Article DOI: 10.1021/jm9606913
BindingDB Entry DOI: 10.7270/Q26W9968
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347099
PNG
(CHEMBL1797202)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(Cl)cccc1Cl |(3.97,-20.05,;2.63,-20.81,;1.31,-20.04,;-.02,-20.81,;-1.36,-20.05,;-2.69,-20.82,;-4.03,-20.06,;-5.35,-20.83,;-6.68,-20.07,;-6.69,-18.52,;-8.03,-17.76,;-5.36,-17.75,;-4.02,-18.52,;-2.69,-17.75,;-.02,-22.35,;-1.36,-23.13,;1.31,-23.12,;1.31,-24.66,;2.63,-22.35,;3.97,-23.13,;5.29,-22.36,;5.29,-20.82,;6.62,-23.12,;6.63,-24.67,;5.29,-25.44,;3.96,-24.67,;2.62,-25.43,)|
Show InChI InChI=1S/C19H12BrCl2F2NO2/c1-10-7-16(27-9-11-5-6-12(23)8-15(11)24)17(20)19(26)25(10)18-13(21)3-2-4-14(18)22/h2-8H,9H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in Pneumocystis carinii


J Med Chem 37: 1169-76 (1994)


BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase-dependent HSP-27 phosphorylation in human U937 cells


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 1.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)


J Med Chem 40: 470-8 (1997)


Article DOI: 10.1021/jm9606913
BindingDB Entry DOI: 10.7270/Q26W9968
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50382942
PNG
(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
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n/an/a 1.80n/an/an/an/an/an/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
PNG
(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
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n/an/a 1.90n/an/an/an/an/an/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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347100
PNG
(CHEMBL1797203)
Show SMILES Cc1cccc(C)c1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.24,-20.12,;29.24,-21.66,;30.57,-22.42,;30.57,-23.97,;29.24,-24.74,;27.91,-23.97,;26.57,-24.73,;27.92,-22.43,;26.58,-21.65,;26.58,-20.11,;27.92,-19.35,;25.25,-19.34,;23.92,-20.11,;22.59,-19.35,;21.26,-20.12,;19.92,-19.36,;18.6,-20.13,;17.27,-19.37,;17.26,-17.82,;15.92,-17.06,;18.59,-17.05,;19.92,-17.82,;21.26,-17.05,;23.92,-21.65,;22.59,-22.43,;25.25,-22.42,;25.25,-23.96,)|
Show InChI InChI=1S/C21H18BrF2NO2/c1-12-5-4-6-13(2)20(12)25-14(3)9-18(19(22)21(25)26)27-11-15-7-8-16(23)10-17(15)24/h4-10H,11H2,1-3H3
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347929
PNG
(CHEMBL1802632)
Show SMILES Cc1ccc(cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O)C(N)=O |(3.55,-6.94,;3.56,-8.48,;4.89,-9.25,;4.9,-10.79,;3.56,-11.57,;2.23,-10.8,;2.24,-9.26,;.9,-8.49,;.9,-6.94,;2.23,-6.16,;-.44,-6.17,;-1.77,-6.95,;-3.1,-6.18,;-4.44,-6.95,;-5.77,-6.18,;-7.09,-6.95,;-8.43,-6.18,;-8.43,-4.64,;-9.77,-3.87,;-7.1,-3.87,;-5.76,-4.64,;-4.43,-3.87,;-1.77,-8.49,;-3.1,-9.26,;-.44,-9.26,;-.44,-10.8,;3.56,-13.11,;4.9,-13.87,;2.23,-13.88,)|
Show InChI InChI=1S/C21H17BrF2N2O3/c1-11-3-4-13(20(25)27)8-17(11)26-12(2)7-18(19(22)21(26)28)29-10-14-5-6-15(23)9-16(14)24/h3-9H,10H2,1-2H3,(H2,25,27)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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n/an/a 2.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50337608
PNG
(CHEMBL1683063 | cis-((1S,3R)-3-(3-ethyl-tetrahydro...)
Show SMILES CC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H40F3N3O2/c1-4-20-18-35-15-9-24(20)31-22-8-10-26(17-22,19(2)3)25(34)33-13-11-32(12-14-33)23-7-5-6-21(16-23)27(28,29)30/h5-7,16,19-20,22,24,31H,4,8-15,17-18H2,1-3H3/t20-,22-,24+,26+/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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n/an/a 2.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50337604
PNG
(CHEMBL1683059 | Cis-((1S,3R)-1-isopropyl-3-(3-meth...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)N[C@H]1CCOC[C@H]1C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C26H38F3N3O2/c1-18(2)25(9-7-21(16-25)30-23-8-14-34-17-19(23)3)24(33)32-12-10-31(11-13-32)22-6-4-5-20(15-22)26(27,28)29/h4-6,15,18-19,21,23,30H,7-14,16-17H2,1-3H3/t19-,21-,23+,25+/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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n/an/a 2.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50382933
PNG
(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
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n/an/a 2.60n/an/an/an/an/an/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
PNG
(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
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n/an/a 2.80n/an/an/an/an/an/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


(Mus musculus)
BDBM50337619
PNG
(((1S,3R)-1-isopropyl-3-((3S,4S)-3-methoxytetrahydr...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-19(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,17,19-21,30H,4,6-7,9-13,15-16H2,1-3H3/t19-,20+,21-,24+/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to mouse CCR2


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


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



Pfizer Inc.

Curated by ChEMBL


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


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


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


(Rattus norvegicus)
BDBM50337619
PNG
(((1S,3R)-1-isopropyl-3-((3S,4S)-3-methoxytetrahydr...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-19(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,17,19-21,30H,4,6-7,9-13,15-16H2,1-3H3/t19-,20+,21-,24+/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to rat CCR2


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)


J Med Chem 40: 470-8 (1997)


Article DOI: 10.1021/jm9606913
BindingDB Entry DOI: 10.7270/Q26W9968
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


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



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347938
PNG
(CHEMBL1802637)
Show SMILES CNC(=O)c1ccc(Cl)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(35.79,-26.5,;35.75,-24.96,;37.07,-24.16,;38.42,-24.9,;37.04,-22.63,;38.37,-21.85,;38.37,-20.31,;37.03,-19.54,;37.02,-18,;35.71,-20.32,;35.71,-21.86,;34.38,-19.55,;34.37,-18,;35.7,-17.22,;33.04,-17.23,;31.71,-18.01,;30.37,-17.24,;29.04,-18.01,;27.71,-17.24,;26.38,-18.01,;25.05,-17.24,;25.04,-15.7,;23.71,-14.93,;26.38,-14.93,;27.71,-15.7,;29.05,-14.93,;31.71,-19.55,;30.37,-20.32,;33.04,-20.32,;33.04,-21.86,)|
Show InChI InChI=1S/C21H16BrClF2N2O3/c1-11-7-18(30-10-13-3-5-14(24)9-16(13)25)19(22)21(29)27(11)17-8-12(20(28)26-2)4-6-15(17)23/h3-9H,10H2,1-2H3,(H,26,28)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


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



Pfizer Inc.

Curated by ChEMBL


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


Bioorg Med Chem Lett 21: 2626-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.034
BindingDB Entry DOI: 10.7270/Q2CJ8DT9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347106
PNG
(CHEMBL1797209)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(OCC(N)=O)cc1F |(24.13,3.5,;22.79,2.74,;21.47,3.52,;20.14,2.74,;18.8,3.5,;17.47,2.73,;16.13,3.5,;14.81,2.72,;13.48,3.48,;13.47,5.03,;12.13,5.79,;14.8,5.8,;16.14,5.03,;17.47,5.8,;20.14,1.2,;18.8,.43,;21.47,.44,;21.47,-1.1,;22.79,1.2,;24.13,.43,;25.45,1.19,;25.45,2.73,;26.78,.43,;26.79,-1.12,;28.12,-1.89,;29.45,-1.12,;30.79,-1.89,;32.12,-1.12,;30.79,-3.43,;25.45,-1.89,;24.12,-1.11,;22.78,-1.88,)|
Show InChI InChI=1S/C21H15BrF4N2O4/c1-10-4-17(32-8-11-2-3-12(23)5-14(11)24)19(22)21(30)28(10)20-15(25)6-13(7-16(20)26)31-9-18(27)29/h2-7H,8-9H2,1H3,(H2,27,29)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347096
PNG
(CHEMBL1797123)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cccc1F |(2.41,3.39,;1.07,2.62,;-.26,3.4,;-1.59,2.62,;-2.92,3.39,;-4.25,2.61,;-5.59,3.38,;-6.91,2.6,;-8.25,3.36,;-8.26,4.91,;-9.59,5.67,;-6.92,5.68,;-5.59,4.92,;-4.25,5.69,;-1.59,1.08,;-2.92,.31,;-.26,.32,;-.26,-1.22,;1.07,1.08,;2.4,.31,;3.73,1.08,;3.73,2.62,;5.06,.31,;5.06,-1.23,;3.73,-2,;2.4,-1.23,;1.06,-2,)|
Show InChI InChI=1S/C19H12BrF4NO2/c1-10-7-16(27-9-11-5-6-12(21)8-15(11)24)17(20)19(26)25(10)18-13(22)3-2-4-14(18)23/h2-8H,9H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


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



Pfizer Inc.

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2011.01.052
BindingDB Entry DOI: 10.7270/Q2GM87M5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in rat liver


J Med Chem 37: 1169-76 (1994)


BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 2


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



Pfizer Inc.

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50337604
PNG
(CHEMBL1683059 | Cis-((1S,3R)-1-isopropyl-3-(3-meth...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)N[C@H]1CCOC[C@H]1C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C26H38F3N3O2/c1-18(2)25(9-7-21(16-25)30-23-8-14-34-17-19(23)3)24(33)32-12-10-31(11-13-32)22-6-4-5-20(15-22)26(27,28)29/h4-6,15,18-19,21,23,30H,7-14,16-17H2,1-3H3/t19-,21-,23+,25+/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50337619
PNG
(((1S,3R)-1-isopropyl-3-((3S,4S)-3-methoxytetrahydr...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-19(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,17,19-21,30H,4,6-7,9-13,15-16H2,1-3H3/t19-,20+,21-,24+/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 assessed as inhibition of MCP1-induced chemotaxis by cell based assay


Bioorg Med Chem Lett 21: 2626-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.034
BindingDB Entry DOI: 10.7270/Q2CJ8DT9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50337634
PNG
(((1S,3R)-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](CC(F)(F)F)(C1)C(=O)N1CCN(CC1)c1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C24H32F6N4O3/c1-36-19-14-37-11-4-18(19)32-17-2-5-22(13-17,15-23(25,26)27)21(35)34-9-7-33(8-10-34)20-12-16(3-6-31-20)24(28,29)30/h3,6,12,17-19,32H,2,4-5,7-11,13-15H2,1H3/t17-,18+,19-,22+/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


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



Pfizer Inc.

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50337619
PNG
(((1S,3R)-1-isopropyl-3-((3S,4S)-3-methoxytetrahydr...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-19(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,17,19-21,30H,4,6-7,9-13,15-16H2,1-3H3/t19-,20+,21-,24+/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50382935
PNG
(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
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n/an/a 3.30n/an/an/an/an/an/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))
BDBM50382939
PNG
(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
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n/an/a 3.30n/an/an/an/an/an/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))
BDBM50382932
PNG
(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
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n/an/a 3.30n/an/an/an/an/an/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))
BDBM50337634
PNG
(((1S,3R)-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](CC(F)(F)F)(C1)C(=O)N1CCN(CC1)c1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C24H32F6N4O3/c1-36-19-14-37-11-4-18(19)32-17-2-5-22(13-17,15-23(25,26)27)21(35)34-9-7-33(8-10-34)20-12-16(3-6-31-20)24(28,29)30/h3,6,12,17-19,32H,2,4-5,7-11,13-15H2,1H3/t17-,18+,19-,22+/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50382941
PNG
(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
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n/an/a 3.40n/an/an/an/an/an/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))
BDBM50338129
PNG
((1S,4S)-1,1,1-trifluoropropan-2-yl 5-((1S,3R)-1-is...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)C(F)(F)F |r|
Show InChI InChI=1S/C23H36F3N3O4/c1-14(2)22(7-4-17(11-22)27-16-5-8-32-9-6-16)20(30)28-12-19-10-18(28)13-29(19)21(31)33-15(3)23(24,25)26/h14-19,27H,4-13H2,1-3H3/t15?,17-,18+,19+,22+/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50382940
PNG
(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
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n/an/a 3.60n/an/an/an/an/an/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))
BDBM50363953
PNG
(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
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n/an/a 3.70n/an/an/an/an/an/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
PNG
(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
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n/an/a 3.80n/an/an/an/an/an/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
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