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PubMed code 24731275

Compile data set for download or QSAR
Found 21 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))
BDBM50013323
PNG
(CHEMBL3263320)
Show SMILES CSc1ccc(CN2CCN(CC2)c2ccc(OC(C)C)c(NC(=O)c3cnccn3)c2)cc1
Show InChI InChI=1S/C26H31N5O2S/c1-19(2)33-25-9-6-21(16-23(25)29-26(32)24-17-27-10-11-28-24)31-14-12-30(13-15-31)18-20-4-7-22(34-3)8-5-20/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,32)
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PubMed
n/an/a 5.10E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013311
PNG
(CHEMBL3263026)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C25H28ClN5O2/c1-18(2)33-24-8-7-21(15-22(24)29-25(32)23-16-27-9-10-28-23)31-13-11-30(12-14-31)17-19-3-5-20(26)6-4-19/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,29,32)
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PubMed
n/an/a 6.29E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013306
PNG
(CHEMBL3263022)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C25H28N6O4/c1-18(2)35-24-8-7-21(15-22(24)28-25(32)23-16-26-9-10-27-23)30-13-11-29(12-14-30)17-19-3-5-20(6-4-19)31(33)34/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,28,32)
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n/an/a 6.45E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013315
PNG
(CHEMBL3263030)
Show SMILES COC(=O)c1ccc(CN2CCN(CC2)c2ccc(OC(C)C)c(NC(=O)c3cnccn3)c2)cc1
Show InChI InChI=1S/C27H31N5O4/c1-19(2)36-25-9-8-22(16-23(25)30-26(33)24-17-28-10-11-29-24)32-14-12-31(13-15-32)18-20-4-6-21(7-5-20)27(34)35-3/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,30,33)
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n/an/a 9.80E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013304
PNG
(CHEMBL3263023)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H29N5O2/c1-19(2)32-24-9-8-21(16-22(24)28-25(31)23-17-26-10-11-27-23)30-14-12-29(13-15-30)18-20-6-4-3-5-7-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,28,31)
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n/an/a 1.03E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013308
PNG
(CHEMBL3263025)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccccc2[N+]([O-])=O)CC1
Show InChI InChI=1S/C25H28N6O4/c1-18(2)35-24-8-7-20(15-21(24)28-25(32)22-16-26-9-10-27-22)30-13-11-29(12-14-30)17-19-5-3-4-6-23(19)31(33)34/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,28,32)
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n/an/a 1.68E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013322
PNG
(CHEMBL3263319)
Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(OC(C)C)c(NC(=O)c3cnccn3)c2)cc1
Show InChI InChI=1S/C26H31N5O3/c1-19(2)34-25-9-6-21(16-23(25)29-26(32)24-17-27-10-11-28-24)31-14-12-30(13-15-31)18-20-4-7-22(33-3)8-5-20/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,32)
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PubMed
n/an/a 1.98E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013314
PNG
(CHEMBL3263029)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccc(Br)cc2)CC1
Show InChI InChI=1S/C25H28BrN5O2/c1-18(2)33-24-8-7-21(15-22(24)29-25(32)23-16-27-9-10-28-23)31-13-11-30(12-14-31)17-19-3-5-20(26)6-4-19/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,29,32)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013324
PNG
(CHEMBL3263321)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccc(NC(C)=O)cc2)CC1
Show InChI InChI=1S/C27H32N6O3/c1-19(2)36-26-9-8-23(16-24(26)31-27(35)25-17-28-10-11-29-25)33-14-12-32(13-15-33)18-21-4-6-22(7-5-21)30-20(3)34/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,30,34)(H,31,35)
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PubMed
n/an/a 2.56E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013321
PNG
(CHEMBL3263318)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccc(N)cc2)CC1
Show InChI InChI=1S/C25H30N6O2/c1-18(2)33-24-8-7-21(15-22(24)29-25(32)23-16-27-9-10-28-23)31-13-11-30(12-14-31)17-19-3-5-20(26)6-4-19/h3-10,15-16,18H,11-14,17,26H2,1-2H3,(H,29,32)
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n/an/a 2.70E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013325
PNG
(CHEMBL3263322)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccc(cc2)N(C)C)CC1
Show InChI InChI=1S/C27H34N6O2/c1-20(2)35-26-10-9-23(17-24(26)30-27(34)25-18-28-11-12-29-25)33-15-13-32(14-16-33)19-21-5-7-22(8-6-21)31(3)4/h5-12,17-18,20H,13-16,19H2,1-4H3,(H,30,34)
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n/an/a 2.81E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013317
PNG
(CHEMBL3263031)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccc(cc2)C(O)=O)CC1
Show InChI InChI=1S/C26H29N5O4/c1-18(2)35-24-8-7-21(15-22(24)29-25(32)23-16-27-9-10-28-23)31-13-11-30(12-14-31)17-19-3-5-20(6-4-19)26(33)34/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,29,32)(H,33,34)
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n/an/a 4.12E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013319
PNG
(CHEMBL3263033)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccc(cc2)S(C)(=O)=O)CC1
Show InChI InChI=1S/C26H31N5O4S/c1-19(2)35-25-9-6-21(16-23(25)29-26(32)24-17-27-10-11-28-24)31-14-12-30(13-15-31)18-20-4-7-22(8-5-20)36(3,33)34/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,32)
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n/an/a 4.58E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013320
PNG
(CHEMBL3263034)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccc(C)cc2)CC1
Show InChI InChI=1S/C26H31N5O2/c1-19(2)33-25-9-8-22(16-23(25)29-26(32)24-17-27-10-11-28-24)31-14-12-30(13-15-31)18-21-6-4-20(3)5-7-21/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,32)
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n/an/a 4.59E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013326
PNG
(CHEMBL3259855)
Show SMILES CCN(CC)c1ccc(CN2CCN(CC2)c2ccc(OC(C)C)c(NC(=O)c3cnccn3)c2)cc1
Show InChI InChI=1S/C29H38N6O2/c1-5-34(6-2)24-9-7-23(8-10-24)21-33-15-17-35(18-16-33)25-11-12-28(37-22(3)4)26(19-25)32-29(36)27-20-30-13-14-31-27/h7-14,19-20,22H,5-6,15-18,21H2,1-4H3,(H,32,36)
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n/an/a 4.80E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013313
PNG
(CHEMBL3263028)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccc(F)cc2)CC1
Show InChI InChI=1S/C25H28FN5O2/c1-18(2)33-24-8-7-21(15-22(24)29-25(32)23-16-27-9-10-28-23)31-13-11-30(12-14-31)17-19-3-5-20(26)6-4-19/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,29,32)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013310
PNG
(CHEMBL3259852)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2cc(cc(c2)[N+]([O-])=O)[N+]([O-])=O)CC1
Show InChI InChI=1S/C25H27N7O6/c1-17(2)38-24-4-3-19(14-22(24)28-25(33)23-15-26-5-6-27-23)30-9-7-29(8-10-30)16-18-11-20(31(34)35)13-21(12-18)32(36)37/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,28,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013318
PNG
(CHEMBL3263032)
Show SMILES COS(=O)(=O)c1ccc(CN2CCN(CC2)c2ccc(OC(C)C)c(NC(=O)c3cnccn3)c2)cc1
Show InChI InChI=1S/C26H31N5O5S/c1-19(2)36-25-9-6-21(16-23(25)29-26(32)24-17-27-10-11-28-24)31-14-12-30(13-15-31)18-20-4-7-22(8-5-20)37(33,34)35-3/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,32)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013307
PNG
(CHEMBL3263024)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2cccc(c2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C25H28N6O4/c1-18(2)35-24-7-6-20(15-22(24)28-25(32)23-16-26-8-9-27-23)30-12-10-29(11-13-30)17-19-4-3-5-21(14-19)31(33)34/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,28,32)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50013312
PNG
(CHEMBL3263027)
Show SMILES CC(C)Oc1ccc(cc1NC(=O)c1cnccn1)N1CCN(Cc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C26H28N6O2/c1-19(2)34-25-8-7-22(15-23(25)30-26(33)24-17-28-9-10-29-24)32-13-11-31(12-14-32)18-21-5-3-20(16-27)4-6-21/h3-10,15,17,19H,11-14,18H2,1-2H3,(H,30,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50441876
PNG
(CHEMBL2436820)
Show SMILES CCOc1ccc(cc1NC(=O)c1ccccc1)C1CCN(Cc2ccc(N)cc2)CC1
Show InChI InChI=1S/C27H31N3O2/c1-2-32-26-13-10-23(18-25(26)29-27(31)22-6-4-3-5-7-22)21-14-16-30(17-15-21)19-20-8-11-24(28)12-9-20/h3-13,18,21H,2,14-17,19,28H2,1H3,(H,29,31)
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n/an/a 6.30E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated ...


Bioorg Med Chem Lett 24: 2319-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.073
BindingDB Entry DOI: 10.7270/Q29C6ZZM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%