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PubMed code 21820898

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50351152
PNG
(CHEMBL1817917)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1
Show InChI InChI=1S/C33H40N2O2/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/h7-16,21,29,32H,4-6,17-20,22-23H2,1-3H3/p+1
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n/an/a 1.40n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of CCL5 binding to CCR5 expressed in CHO cells


Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50351152
PNG
(CHEMBL1817917)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1
Show InChI InChI=1S/C33H40N2O2/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/h7-16,21,29,32H,4-6,17-20,22-23H2,1-3H3/p+1
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n/an/a 7.90n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by...


Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50242053
PNG
(6,8-didec-(1Z)-enyl-5,7-dimethyl-2,3-dihydro-1H-in...)
Show SMILES CCCCCCCC\C=C/c1c2CCC[n+]2c(C)c(\C=C/CCCCCCCC)c1C
Show InChI InChI=1S/C30H50N/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2/h19-20,22-23H,5-18,21,24-25H2,1-4H3/q+1/b22-19-,23-20-
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n/an/a 1.00E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [125I]-gp120 from human CCR5


Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50351147
PNG
(CHEMBL1817912 | CHEMBL2057816)
Show SMILES CCCCCCCC\C=C\c1c(C)c(\C=C\CCCCCCCC)c2CCCC[n+]2c1C
Show InChI InChI=1S/C31H52N/c1-5-7-9-11-13-15-17-19-23-29-27(3)30(24-20-18-16-14-12-10-8-6-2)31-25-21-22-26-32(31)28(29)4/h19-20,23-24H,5-18,21-22,25-26H2,1-4H3/q+1/b23-19+,24-20+
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n/an/a 4.60E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by...


Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50242053
PNG
(6,8-didec-(1Z)-enyl-5,7-dimethyl-2,3-dihydro-1H-in...)
Show SMILES CCCCCCCC\C=C/c1c2CCC[n+]2c(C)c(\C=C/CCCCCCCC)c1C
Show InChI InChI=1S/C30H50N/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2/h19-20,22-23H,5-18,21,24-25H2,1-4H3/q+1/b22-19-,23-20-
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n/an/a 5.43E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by...


Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50351144
PNG
(CHEMBL1817909 | CHEMBL2057810)
Show SMILES CCCCCCCC\C=C\c1c2CCC[n+]2c(C)c(\C=C\CCCCCCCC)c1C
Show InChI InChI=1S/C30H50N/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2/h19-20,22-23H,5-18,21,24-25H2,1-4H3/q+1/b22-19+,23-20+
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n/an/a 6.53E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by...


Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50351145
PNG
(CHEMBL1817910 | CHEMBL2057811)
Show SMILES CCCCCCCCCCc1c2CCC[n+]2c(C)c(CCCCCCCCCC)c1C
Show InChI InChI=1S/C30H54N/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2/h5-25H2,1-4H3/q+1
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n/an/a 7.80E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by...


Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50351149
PNG
(CHEMBL1817914 | CHEMBL2057815)
Show SMILES CCCCCCCC\C=C/c1c(C)c(\C=C/CCCCCCCC)c2CCCCC[n+]2c1C
Show InChI InChI=1S/C32H54N/c1-5-7-9-11-13-15-17-20-24-30-28(3)31(25-21-18-16-14-12-10-8-6-2)32-26-22-19-23-27-33(32)29(30)4/h20-21,24-25H,5-19,22-23,26-27H2,1-4H3/q+1/b24-20-,25-21-
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n/an/a 8.40E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by...


Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50351146
PNG
(CHEMBL1817911 | CHEMBL2057814)
Show SMILES CCCCCCCC\C=C/c1c(C)c(\C=C/CCCCCCCC)c2CCCC[n+]2c1C
Show InChI InChI=1S/C31H52N/c1-5-7-9-11-13-15-17-19-23-29-27(3)30(24-20-18-16-14-12-10-8-6-2)31-25-21-22-26-32(31)28(29)4/h19-20,23-24H,5-18,21-22,25-26H2,1-4H3/q+1/b23-19-,24-20-
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n/an/a 1.00E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by...


Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50351148
PNG
(CHEMBL1817913 | CHEMBL2057818)
Show SMILES CCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2CCCC[n+]2c1C
Show InChI InChI=1S/C31H56N/c1-5-7-9-11-13-15-17-19-23-29-27(3)30(24-20-18-16-14-12-10-8-6-2)31-25-21-22-26-32(31)28(29)4/h5-26H2,1-4H3/q+1
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n/an/a 1.52E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by...


Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50351151
PNG
(CHEMBL1817916 | CHEMBL2057819)
Show SMILES CCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2CCCCC[n+]2c1C
Show InChI InChI=1S/C32H58N/c1-5-7-9-11-13-15-17-20-24-30-28(3)31(25-21-18-16-14-12-10-8-6-2)32-26-22-19-23-27-33(32)29(30)4/h5-27H2,1-4H3/q+1
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n/an/a 3.76E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by...


Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50351150
PNG
(CHEMBL1817915 | CHEMBL2057817)
Show SMILES CCCCCCCC\C=C\c1c(C)c(\C=C\CCCCCCCC)c2CCCCC[n+]2c1C
Show InChI InChI=1S/C32H54N/c1-5-7-9-11-13-15-17-20-24-30-28(3)31(25-21-18-16-14-12-10-8-6-2)32-26-22-19-23-27-33(32)29(30)4/h20-21,24-25H,5-19,22-23,26-27H2,1-4H3/q+1/b24-20+,25-21+
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PubMed
n/an/a 4.81E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by...


Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%