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Compile Data Set for Download or QSAR

Found 13 hits from CNRS UMR 7175-LC1   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50205734
PNG
(1-(6-thiophen-2-yl-pyridazin-3-yl)-piperidine-4-ca...)
Show SMILES Cc1ccc(CN2CCC(CNC(=O)C3CCN(CC3)c3ccc(nn3)-c3cccs3)C2)cc1
Show InChI InChI=1S/C27H33N5OS/c1-20-4-6-21(7-5-20)18-31-13-10-22(19-31)17-28-27(33)23-11-14-32(15-12-23)26-9-8-24(29-30-26)25-3-2-16-34-25/h2-9,16,22-23H,10-15,17-19H2,1H3,(H,28,33)
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n/an/a 5.80E+3n/an/an/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205735
PNG
(CHEMBL219770 | N-(2-methyl-4-((4-methylpiperazin-1...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CSc3nnc(C)n3-c3ccccc3)c(C)c2)CC1
Show InChI InChI=1S/C24H30N6OS/c1-18-15-20(16-29-13-11-28(3)12-14-29)9-10-22(18)25-23(31)17-32-24-27-26-19(2)30(24)21-7-5-4-6-8-21/h4-10,15H,11-14,16-17H2,1-3H3,(H,25,31)
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n/an/a 1.41E+4n/an/an/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205736
PNG
(2-(4-benzyl-5-(2-(piperidin-1-yl)ethyl)-4H-1,2,4-t...)
Show SMILES Cc1ccc(NC(=O)CSc2nnc(CCN3CCCCC3)n2Cc2ccccc2)c(C)c1
Show InChI InChI=1S/C26H33N5OS/c1-20-11-12-23(21(2)17-20)27-25(32)19-33-26-29-28-24(13-16-30-14-7-4-8-15-30)31(26)18-22-9-5-3-6-10-22/h3,5-6,9-12,17H,4,7-8,13-16,18-19H2,1-2H3,(H,27,32)
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n/an/a 1.70E+4n/an/an/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205732
PNG
(1-(3-diethylamino-propylamino)-3-methyl-2-(2-methy...)
Show SMILES CCN(CC)CCCNc1c(CC(C)=C)c(C)c(C#N)c2nc3ccccc3n12
Show InChI InChI=1S/C24H31N5/c1-6-28(7-2)14-10-13-26-23-19(15-17(3)4)18(5)20(16-25)24-27-21-11-8-9-12-22(21)29(23)24/h8-9,11-12,26H,3,6-7,10,13-15H2,1-2,4-5H3
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n/an/a 2.24E+4n/an/an/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205738
PNG
(2-(4-oxo-3-(3-(piperidin-1-yl)propyl)-3,4-dihydroq...)
Show SMILES O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1)NCCc1ccccc1
Show InChI InChI=1S/C26H32N4O2S/c31-24(27-15-14-21-10-3-1-4-11-21)20-33-26-28-23-13-6-5-12-22(23)25(32)30(26)19-9-18-29-16-7-2-8-17-29/h1,3-6,10-13H,2,7-9,14-20H2,(H,27,31)
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n/an/a 4.90E+4n/an/an/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205737
PNG
(1-((1-(4-fluorobenzyl)-1H-tetrazol-5-yl)(2-fluorop...)
Show SMILES Fc1ccc(Cn2nnnc2C(N2CCN(CC2)C2CCCCC2)c2ccccc2F)cc1
Show InChI InChI=1S/C25H30F2N6/c26-20-12-10-19(11-13-20)18-33-25(28-29-30-33)24(22-8-4-5-9-23(22)27)32-16-14-31(15-17-32)21-6-2-1-3-7-21/h4-5,8-13,21,24H,1-3,6-7,14-18H2
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n/an/a 7.94E+4n/an/an/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205733
PNG
(CHEMBL219769 | N-(1-benzylpiperidin-4-yl)-2-(5-met...)
Show SMILES Cc1nnc(SCC(=O)NC2CCN(Cc3ccccc3)CC2)n1-c1ccc(C)cc1
Show InChI InChI=1S/C24H29N5OS/c1-18-8-10-22(11-9-18)29-19(2)26-27-24(29)31-17-23(30)25-21-12-14-28(15-13-21)16-20-6-4-3-5-7-20/h3-11,21H,12-17H2,1-2H3,(H,25,30)
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n/an/a 2.69E+5n/an/an/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205737
PNG
(1-((1-(4-fluorobenzyl)-1H-tetrazol-5-yl)(2-fluorop...)
Show SMILES Fc1ccc(Cn2nnnc2C(N2CCN(CC2)C2CCCCC2)c2ccccc2F)cc1
Show InChI InChI=1S/C25H30F2N6/c26-20-12-10-19(11-13-20)18-33-25(28-29-30-33)24(22-8-4-5-9-23(22)27)32-16-14-31(15-17-32)21-6-2-1-3-7-21/h4-5,8-13,21,24H,1-3,6-7,14-18H2
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n/an/an/an/a>1.00E+5n/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205733
PNG
(CHEMBL219769 | N-(1-benzylpiperidin-4-yl)-2-(5-met...)
Show SMILES Cc1nnc(SCC(=O)NC2CCN(Cc3ccccc3)CC2)n1-c1ccc(C)cc1
Show InChI InChI=1S/C24H29N5OS/c1-18-8-10-22(11-9-18)29-19(2)26-27-24(29)31-17-23(30)25-21-12-14-28(15-13-21)16-20-6-4-3-5-7-20/h3-11,21H,12-17H2,1-2H3,(H,25,30)
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n/an/an/an/a 1.35E+4n/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205732
PNG
(1-(3-diethylamino-propylamino)-3-methyl-2-(2-methy...)
Show SMILES CCN(CC)CCCNc1c(CC(C)=C)c(C)c(C#N)c2nc3ccccc3n12
Show InChI InChI=1S/C24H31N5/c1-6-28(7-2)14-10-13-26-23-19(15-17(3)4)18(5)20(16-25)24-27-21-11-8-9-12-22(21)29(23)24/h8-9,11-12,26H,3,6-7,10,13-15H2,1-2,4-5H3
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n/an/an/an/a 1.90E+3n/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205735
PNG
(CHEMBL219770 | N-(2-methyl-4-((4-methylpiperazin-1...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CSc3nnc(C)n3-c3ccccc3)c(C)c2)CC1
Show InChI InChI=1S/C24H30N6OS/c1-18-15-20(16-29-13-11-28(3)12-14-29)9-10-22(18)25-23(31)17-32-24-27-26-19(2)30(24)21-7-5-4-6-8-21/h4-10,15H,11-14,16-17H2,1-3H3,(H,25,31)
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n/an/an/an/a 2.00E+3n/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205734
PNG
(1-(6-thiophen-2-yl-pyridazin-3-yl)-piperidine-4-ca...)
Show SMILES Cc1ccc(CN2CCC(CNC(=O)C3CCN(CC3)c3ccc(nn3)-c3cccs3)C2)cc1
Show InChI InChI=1S/C27H33N5OS/c1-20-4-6-21(7-5-20)18-31-13-10-22(19-31)17-28-27(33)23-11-14-32(15-12-23)26-9-8-24(29-30-26)25-3-2-16-34-25/h2-9,16,22-23H,10-15,17-19H2,1H3,(H,28,33)
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n/an/an/an/a 1.10E+3n/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205736
PNG
(2-(4-benzyl-5-(2-(piperidin-1-yl)ethyl)-4H-1,2,4-t...)
Show SMILES Cc1ccc(NC(=O)CSc2nnc(CCN3CCCCC3)n2Cc2ccccc2)c(C)c1
Show InChI InChI=1S/C26H33N5OS/c1-20-11-12-23(21(2)17-20)27-25(32)19-33-26-29-28-24(13-16-30-14-7-4-8-15-30)31(26)18-22-9-5-3-6-10-22/h3,5-6,9-12,17H,4,7-8,13-16,18-19H2,1-2H3,(H,27,32)
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n/an/an/an/a 3.00E+3n/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair