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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50000523   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 0.950n/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2b expressed in human Chem1 cells assessed as inhibition of human recombinant CCL2 induced Ca2+ mobilization preincub...


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 1.40n/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells after 40 mins by scintillation counting analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 2n/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [3H]TAK-779 from CCR5 (unknown origin) after 120 mins by scintillation counting method


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 27n/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR2 expressed in CHO cells after 40 mins by scintillation counting analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 50n/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [3H]INCB3344 from human CCR2 expressed in human U2OS cells after 120 mins by scintillation spectrometric analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50252431
PNG
(CHEMBL4070869)
Show SMILES CC(C)CN1CC(=Cc2cc(ccc2C1=O)-c1ccc(C)cc1)C(=O)Nc1ccc(CN(C)C2CCOCC2)cc1 |c:6|
Show InChI InChI=1S/C35H41N3O3/c1-24(2)21-38-23-30(20-29-19-28(11-14-33(29)35(38)40)27-9-5-25(3)6-10-27)34(39)36-31-12-7-26(8-13-31)22-37(4)32-15-17-41-18-16-32/h5-14,19-20,24,32H,15-18,21-23H2,1-4H3,(H,36,39)
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n/an/a 140n/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2b expressed in human Chem1 cells assessed as inhibition of human recombinant CCL2 induced Ca2+ mobilization preincub...


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50252431
PNG
(CHEMBL4070869)
Show SMILES CC(C)CN1CC(=Cc2cc(ccc2C1=O)-c1ccc(C)cc1)C(=O)Nc1ccc(CN(C)C2CCOCC2)cc1 |c:6|
Show InChI InChI=1S/C35H41N3O3/c1-24(2)21-38-23-30(20-29-19-28(11-14-33(29)35(38)40)27-9-5-25(3)6-10-27)34(39)36-31-12-7-26(8-13-31)22-37(4)32-15-17-41-18-16-32/h5-14,19-20,24,32H,15-18,21-23H2,1-4H3,(H,36,39)
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n/an/a 387n/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [3H]INCB3344 from human CCR2 expressed in human U2OS cells after 120 mins by scintillation spectrometric analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50252435
PNG
(CHEMBL4091736)
Show SMILES CC(C)CN1CC(=Cc2ccc(cc2C1=O)-c1ccc(C)cc1)C(=O)Nc1ccc(CN(C)C2CCOCC2)cc1 |c:6|
Show InChI InChI=1S/C35H41N3O3/c1-24(2)21-38-23-30(19-29-12-11-28(20-33(29)35(38)40)27-9-5-25(3)6-10-27)34(39)36-31-13-7-26(8-14-31)22-37(4)32-15-17-41-18-16-32/h5-14,19-20,24,32H,15-18,21-23H2,1-4H3,(H,36,39)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [3H]INCB3344 from human CCR2 expressed in human U2OS cells after 120 mins by scintillation spectrometric analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50252435
PNG
(CHEMBL4091736)
Show SMILES CC(C)CN1CC(=Cc2ccc(cc2C1=O)-c1ccc(C)cc1)C(=O)Nc1ccc(CN(C)C2CCOCC2)cc1 |c:6|
Show InChI InChI=1S/C35H41N3O3/c1-24(2)21-38-23-30(19-29-12-11-28(20-33(29)35(38)40)27-9-5-25(3)6-10-27)34(39)36-31-13-7-26(8-14-31)22-37(4)32-15-17-41-18-16-32/h5-14,19-20,24,32H,15-18,21-23H2,1-4H3,(H,36,39)
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n/an/an/an/a>10n/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells after 40 mins by scintillation counting analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50252443
PNG
(CHEMBL4081457)
Show SMILES CC(C)CN1CC(=Cc2ccccc2C1=O)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1 |c:6|
Show InChI InChI=1S/C24H24N4O4S2/c1-16(2)14-28-15-18(13-17-5-3-4-6-21(17)23(28)30)22(29)26-19-7-9-20(10-8-19)34(31,32)27-24-25-11-12-33-24/h3-13,16H,14-15H2,1-2H3,(H,25,27)(H,26,29)
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n/an/an/an/a>10n/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells after 40 mins by scintillation counting analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50252440
PNG
(CHEMBL4069836)
Show SMILES CC(C)CN1CC(=Cc2ccc(cc2C1=O)[N+]([O-])=O)C(=O)Nc1ccc(CN(C)C2CCOCC2)cc1 |c:6|
Show InChI InChI=1S/C28H34N4O5/c1-19(2)16-31-18-22(14-21-6-9-25(32(35)36)15-26(21)28(31)34)27(33)29-23-7-4-20(5-8-23)17-30(3)24-10-12-37-13-11-24/h4-9,14-15,19,24H,10-13,16-18H2,1-3H3,(H,29,33)
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n/an/an/an/a>10n/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells after 40 mins by scintillation counting analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/an/an/a 7n/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human CCR5 expressed in HEK293T cells co-expressing CAMYEL assessed as increase in CCL4-induced inhibition of forsk...


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50252432
PNG
(CHEMBL4099473)
Show SMILES CC(C)CN1CC(=Cc2ccccc2C1=O)C(=O)Nc1ccc(CN(C)C2CCOCC2)cc1 |c:6|
Show InChI InChI=1S/C28H35N3O3/c1-20(2)17-31-19-23(16-22-6-4-5-7-26(22)28(31)33)27(32)29-24-10-8-21(9-11-24)18-30(3)25-12-14-34-15-13-25/h4-11,16,20,25H,12-15,17-19H2,1-3H3,(H,29,32)
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n/an/an/an/a 2.47E+3n/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells after 40 mins by scintillation counting analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50252431
PNG
(CHEMBL4070869)
Show SMILES CC(C)CN1CC(=Cc2cc(ccc2C1=O)-c1ccc(C)cc1)C(=O)Nc1ccc(CN(C)C2CCOCC2)cc1 |c:6|
Show InChI InChI=1S/C35H41N3O3/c1-24(2)21-38-23-30(20-29-19-28(11-14-33(29)35(38)40)27-9-5-25(3)6-10-27)34(39)36-31-12-7-26(8-13-31)22-37(4)32-15-17-41-18-16-32/h5-14,19-20,24,32H,15-18,21-23H2,1-4H3,(H,36,39)
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n/an/an/an/a>10n/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells after 40 mins by scintillation counting analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50252442
PNG
(CHEMBL4089329)
Show SMILES CC(C)CN1CC(=Cc2ccc(NS(C)(=O)=O)cc2C1=O)C(=O)Nc1ccc(CN(C)C2CCOCC2)cc1 |c:6|
Show InChI InChI=1S/C29H38N4O5S/c1-20(2)17-33-19-23(15-22-7-10-25(31-39(4,36)37)16-27(22)29(33)35)28(34)30-24-8-5-21(6-9-24)18-32(3)26-11-13-38-14-12-26/h5-10,15-16,20,26,31H,11-14,17-19H2,1-4H3,(H,30,34)
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n/an/an/an/a>10n/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells after 40 mins by scintillation counting analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50252441
PNG
(CHEMBL4061166)
Show SMILES CC(C)CN1CC(=Cc2ccc(NC(C)=O)cc2C1=O)C(=O)Nc1ccc(CN(C)C2CCOCC2)cc1 |c:6|
Show InChI InChI=1S/C30H38N4O4/c1-20(2)17-34-19-24(15-23-7-10-26(31-21(3)35)16-28(23)30(34)37)29(36)32-25-8-5-22(6-9-25)18-33(4)27-11-13-38-14-12-27/h5-10,15-16,20,27H,11-14,17-19H2,1-4H3,(H,31,35)(H,32,36)
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PubMed
n/an/an/an/a>10n/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells after 40 mins by scintillation counting analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50252444
PNG
(CHEMBL4095900)
Show SMILES CC(C)CN1CC(=Cc2c(cccc2[N+]([O-])=O)C1=O)C(=O)Nc1ccc(CN(C)C2CCOCC2)cc1 |c:6|
Show InChI InChI=1S/C28H34N4O5/c1-19(2)16-31-18-21(15-25-24(28(31)34)5-4-6-26(25)32(35)36)27(33)29-22-9-7-20(8-10-22)17-30(3)23-11-13-37-14-12-23/h4-10,15,19,23H,11-14,16-18H2,1-3H3,(H,29,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a>10n/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells after 40 mins by scintillation counting analysis


Eur J Med Chem 135: 401-413 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.046
BindingDB Entry DOI: 10.7270/Q2Z60RH6
More data for this
Ligand-Target Pair