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Compile Data Set for Download or QSAR

Found 36 hits Enz. Inhib. hit(s) with all data for entry = 50010587   
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))
BDBM50096519
PNG
(Benzoic acid (S)-2-(3,4-dichloro-phenyl)-4-(spiro[...)
Show SMILES Clc1ccc(cc1Cl)[C@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)COC(=O)c1ccccc1
Show InChI InChI=1S/C29H29Cl2NO3S/c30-25-11-10-22(18-26(25)31)23(19-35-28(33)21-6-2-1-3-7-21)12-15-32-16-13-29(14-17-32)20-36(34)27-9-5-4-8-24(27)29/h1-11,18,23H,12-17,19-20H2/t23-,36?/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand at a concentration of 1000 ...


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096520
PNG
(Benzyl (S)-2-(3,4-dichloro-phenyl)-4-(spiro[1-benz...)
Show SMILES Clc1ccc(cc1Cl)[C@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)COCc1ccccc1
Show InChI InChI=1S/C29H31Cl2NO2S/c30-26-11-10-23(18-27(26)31)24(20-34-19-22-6-2-1-3-7-22)12-15-32-16-13-29(14-17-32)21-35(33)28-9-5-4-8-25(28)29/h1-11,18,24H,12-17,19-21H2/t24-,35?/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand at a concentration of 1000 ...


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096515
PNG
((2S)-2-(3,4-dichlorophenyl)-1-[(N-methyl-N-phenyls...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H32Cl2N2O3S2/c1-32(38(35,36)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-37(34)28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-,37?/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096506
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(4-phenylphenyl...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C35H36Cl2N2O3S2/c1-38(44(41,42)30-14-11-27(12-15-30)26-7-3-2-4-8-26)24-29(28-13-16-32(36)33(37)23-28)17-20-39-21-18-35(19-22-39)25-43(40)34-10-6-5-9-31(34)35/h2-16,23,29H,17-22,24-25H2,1H3/t29-,43?/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096539
PNG
(1'-[3-(3,4-dichlorophenyl)-4-[4-methoxyphenyl(meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H34Cl2N2O4S2/c1-33(40(36,37)25-10-8-24(38-2)9-11-25)20-23(22-7-12-27(31)28(32)19-22)13-16-34-17-14-30(15-18-34)21-39(35)29-6-4-3-5-26(29)30/h3-12,19,23H,13-18,20-21H2,1-2H3/t23-,39?/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096535
PNG
(1'-[4-[4-chlorophenyl(methyl)sulfonamido]-3-(3,4-d...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C29H31Cl3N2O3S2/c1-33(39(36,37)24-9-7-23(30)8-10-24)19-22(21-6-11-26(31)27(32)18-21)12-15-34-16-13-29(14-17-34)20-38(35)28-5-3-2-4-25(28)29/h2-11,18,22H,12-17,19-20H2,1H3/t22-,38?/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096536
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(2-thienyl)sulf...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C27H30Cl2N2O3S3/c1-30(37(33,34)26-7-4-16-35-26)18-21(20-8-9-23(28)24(29)17-20)10-13-31-14-11-27(12-15-31)19-36(32)25-6-3-2-5-22(25)27/h2-9,16-17,21H,10-15,18-19H2,1H3/t21-,36?/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096529
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(4-nitrophenyl)...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H31Cl2N3O6S2/c1-32(42(39,40)24-9-7-23(8-10-24)34(35)36)19-22(21-6-11-26(30)27(31)18-21)12-15-33-16-13-29(14-17-33)20-41(37,38)28-5-3-2-4-25(28)29/h2-11,18,22H,12-17,19-20H2,1H3/t22-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096509
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(2-naphthyl)sul...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C33H34Cl2N2O3S2/c1-36(42(39,40)28-12-10-24-6-2-3-7-25(24)20-28)22-27(26-11-13-30(34)31(35)21-26)14-17-37-18-15-33(16-19-37)23-41(38)32-9-5-4-8-29(32)33/h2-13,20-21,27H,14-19,22-23H2,1H3/t27-,41?/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096537
PNG
(1'-[4-[3-chlorophenyl(methyl)sulfonamido]-3-(3,4-d...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C29H31Cl3N2O3S2/c1-33(39(36,37)24-6-4-5-23(30)18-24)19-22(21-9-10-26(31)27(32)17-21)11-14-34-15-12-29(13-16-34)20-38(35)28-8-3-2-7-25(28)29/h2-10,17-18,22H,11-16,19-20H2,1H3/t22-,38?/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096534
PNG
(1'-[3-(3,4-dichlorophenyl)-4-[1H-5-indolyl(methyl)...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C31H33Cl2N3O3S2/c1-35(41(38,39)25-7-9-29-23(18-25)10-14-34-29)20-24(22-6-8-27(32)28(33)19-22)11-15-36-16-12-31(13-17-36)21-40(37)30-5-3-2-4-26(30)31/h2-10,14,18-19,24,34H,11-13,15-17,20-21H2,1H3/t24-,40?/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096530
PNG
(1'-[4-[2-chlorophenyl(methyl)sulfonamido]-3-(3,4-d...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C29H31Cl3N2O3S2/c1-33(39(36,37)28-9-5-3-7-25(28)31)19-22(21-10-11-24(30)26(32)18-21)12-15-34-16-13-29(14-17-34)20-38(35)27-8-4-2-6-23(27)29/h2-11,18,22H,12-17,19-20H2,1H3/t22-,38?/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096516
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(8-quinolyl)sul...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C32H33Cl2N3O3S2/c1-36(42(39,40)30-10-4-6-23-7-5-16-35-31(23)30)21-25(24-11-12-27(33)28(34)20-24)13-17-37-18-14-32(15-19-37)22-41(38)29-9-3-2-8-26(29)32/h2-12,16,20,25H,13-15,17-19,21-22H2,1H3/t25-,41?/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096514
PNG
(1N-[2-(3,4-dichlorophenyl)-4-spiro[2,3-dihydrobenz...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C28H36Cl2N2O3S2/c1-31(37(34,35)23-6-2-3-7-23)19-22(21-10-11-25(29)26(30)18-21)12-15-32-16-13-28(14-17-32)20-36(33)27-9-5-4-8-24(27)28/h4-5,8-11,18,22-23H,2-3,6-7,12-17,19-20H2,1H3/t22-,36?/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096512
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(phenyl)sulfona...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H32Cl2N2O4S2/c1-32(39(36,37)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-38(34,35)28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096528
PNG
(1'-[4-cyclohexyl(methyl)sulfonamido-3-(3,4-dichlor...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)C1CCCCC1
Show InChI InChI=1S/C29H38Cl2N2O3S2/c1-32(38(35,36)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-37(34)28-10-6-5-9-25(28)29/h5-6,9-12,19,23-24H,2-4,7-8,13-18,20-21H2,1H3/t23-,37?/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096508
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(3-pyridyl)sulf...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccnc1
Show InChI InChI=1S/C28H31Cl2N3O3S2/c1-32(38(35,36)23-5-4-13-31-18-23)19-22(21-8-9-25(29)26(30)17-21)10-14-33-15-11-28(12-16-33)20-37(34)27-7-3-2-6-24(27)28/h2-9,13,17-18,22H,10-12,14-16,19-20H2,1H3/t22-,37?/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096511
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(2-thienyl)sulf...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C27H30Cl2N2O4S3/c1-30(38(34,35)26-7-4-16-36-26)18-21(20-8-9-23(28)24(29)17-20)10-13-31-14-11-27(12-15-31)19-37(32,33)25-6-3-2-5-22(25)27/h2-9,16-17,21H,10-15,18-19H2,1H3/t21-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096532
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(3-quinolyl)sul...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C32H33Cl2N3O3S2/c1-36(42(39,40)26-18-24-6-2-4-8-30(24)35-20-26)21-25(23-10-11-28(33)29(34)19-23)12-15-37-16-13-32(14-17-37)22-41(38)31-9-5-3-7-27(31)32/h2-11,18-20,25H,12-17,21-22H2,1H3/t25-,41?/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096523
PNG
(1'-[3-(3,4-dichlorophenyl)-4-ethyl(phenyl)sulfonam...)
Show SMILES CCN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H34Cl2N2O3S2/c1-2-34(39(36,37)25-8-4-3-5-9-25)21-24(23-12-13-27(31)28(32)20-23)14-17-33-18-15-30(16-19-33)22-38(35)29-11-7-6-10-26(29)30/h3-13,20,24H,2,14-19,21-22H2,1H3/t24-,38?/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096538
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(3-nitrophenyl)...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C29H31Cl2N3O6S2/c1-32(42(39,40)24-6-4-5-23(18-24)34(35)36)19-22(21-9-10-26(30)27(31)17-21)11-14-33-15-12-29(13-16-33)20-41(37,38)28-8-3-2-7-25(28)29/h2-10,17-18,22H,11-16,19-20H2,1H3/t22-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096527
PNG
(1'-[3-(3,4-dichlorophenyl)-4-ethyl(phenyl)sulfonam...)
Show SMILES CCN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H34Cl2N2O4S2/c1-2-34(40(37,38)25-8-4-3-5-9-25)21-24(23-12-13-27(31)28(32)20-23)14-17-33-18-15-30(16-19-33)22-39(35,36)29-11-7-6-10-26(29)30/h3-13,20,24H,2,14-19,21-22H2,1H3/t24-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096505
PNG
(1'-[3-(3,4-dichlorophenyl)-4-phenylsulfonamido-(3S...)
Show SMILES Clc1ccc(cc1Cl)[C@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)CNS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H30Cl2N2O3S2/c29-25-11-10-21(18-26(25)30)22(19-31-37(34,35)23-6-2-1-3-7-23)12-15-32-16-13-28(14-17-32)20-36(33)27-9-5-4-8-24(27)28/h1-11,18,22,31H,12-17,19-20H2/t22-,36?/m1/s1
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n/an/a 230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096521
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(1-methyl-imida...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cn(C)cn1
Show InChI InChI=1S/C27H32Cl2N4O3S2/c1-31-17-26(30-19-31)38(35,36)32(2)16-21(20-7-8-23(28)24(29)15-20)9-12-33-13-10-27(11-14-33)18-37(34)25-6-4-3-5-22(25)27/h3-8,15,17,19,21H,9-14,16,18H2,1-2H3/t21-,37?/m1/s1
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n/an/a 340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096518
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(dimethylamino)...)
Show SMILES CN(C)S(=O)(=O)N(C)C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H33Cl2N3O3S2/c1-28(2)35(32,33)29(3)17-20(19-8-9-22(26)23(27)16-19)10-13-30-14-11-25(12-15-30)18-34(31)24-7-5-4-6-21(24)25/h4-9,16,20H,10-15,17-18H2,1-3H3/t20-,34?/m1/s1
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n/an/a 340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096525
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(1-naphthyl)sul...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C33H34Cl2N2O3S2/c1-36(42(39,40)32-12-6-8-24-7-2-3-9-27(24)32)22-26(25-13-14-29(34)30(35)21-25)15-18-37-19-16-33(17-20-37)23-41(38)31-11-5-4-10-28(31)33/h2-14,21,26H,15-20,22-23H2,1H3/t26-,41?/m1/s1
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n/an/a 360n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096524
PNG
(CHEMBL88159 | N-[2-(3,4-dichlorophenyl)-4-spiro[2,...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C30H34Cl2N2O3S2/c1-33(39(36,37)21-23-7-3-2-4-8-23)20-25(24-11-12-27(31)28(32)19-24)13-16-34-17-14-30(15-18-34)22-38(35)29-10-6-5-9-26(29)30/h2-12,19,25H,13-18,20-22H2,1H3/t25-,38?/m1/s1
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n/an/a 590n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096513
PNG
(1-oxo-1N-[2-(3,4-dichlorophenyl)-4-spiro[2,3-dihyd...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C31H34Cl2N2O2S/c1-34(30(36)19-23-7-3-2-4-8-23)21-25(24-11-12-27(32)28(33)20-24)13-16-35-17-14-31(15-18-35)22-38(37)29-10-6-5-9-26(29)31/h2-12,20,25H,13-19,21-22H2,1H3/t25-,38?/m1/s1
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n/an/a 640n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096531
PNG
(1N-[2-(3,4-dichlorophenyl)-4-spiro[2,3-dihydrobenz...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)C(=O)Oc1ccccc1
Show InChI InChI=1S/C30H32Cl2N2O3S/c1-33(29(35)37-24-7-3-2-4-8-24)20-23(22-11-12-26(31)27(32)19-22)13-16-34-17-14-30(15-18-34)21-38(36)28-10-6-5-9-25(28)30/h2-12,19,23H,13-18,20-21H2,1H3/t23-,38?/m1/s1
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n/an/a 780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096522
PNG
(CHEMBL89221 | N-[2-(3,4-dichlorophenyl)-4-spiro[2,...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
Show InChI InChI=1S/C24H30Cl2N2O3S2/c1-27(33(2,30)31)16-19(18-7-8-21(25)22(26)15-18)9-12-28-13-10-24(11-14-28)17-32(29)23-6-4-3-5-20(23)24/h3-8,15,19H,9-14,16-17H2,1-2H3/t19-,32?/m1/s1
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n/an/a 850n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096510
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(phenyl)sulfona...)
Show SMILES CN(C[C@@H](CCN1CCC2(CSc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H32Cl2N2O2S2/c1-32(37(34,35)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-36-28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096507
PNG
(1N-benzyl-1N-methyl-2-(3,4-dichlorophenyl)-4-spiro...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)Cc1ccccc1
Show InChI InChI=1S/C30H34Cl2N2O2S/c1-33(20-23-7-3-2-4-8-23)21-25(24-11-12-27(31)28(32)19-24)13-16-34-17-14-30(15-18-34)22-37(35,36)29-10-6-5-9-26(29)30/h2-12,19,25H,13-18,20-22H2,1H3/t25-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096517
PNG
(1N-[2-(3,4-dichlorophenyl)-4-spiro[2,3-dihydrobenz...)
Show SMILES CCCCCCCCS(=O)(=O)N(C)C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H44Cl2N2O3S2/c1-3-4-5-6-7-10-21-40(37,38)34(2)23-26(25-13-14-28(32)29(33)22-25)15-18-35-19-16-31(17-20-35)24-39(36)30-12-9-8-11-27(30)31/h8-9,11-14,22,26H,3-7,10,15-21,23-24H2,1-2H3/t26-,39?/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096504
PNG
(1'-[3-(3,4-dichlorophenyl)-4-phenylsulfonamido-(3S...)
Show SMILES Clc1ccc(cc1Cl)[C@H](CCN1CCC2(CSc3ccccc23)CC1)CNS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H30Cl2N2O2S2/c29-25-11-10-21(18-26(25)30)22(19-31-36(33,34)23-6-2-1-3-7-23)12-15-32-16-13-28(14-17-32)20-35-27-9-5-4-8-24(27)28/h1-11,18,22,31H,12-17,19-20H2/t22-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096526
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(3-thienyl)sulf...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccsc1
Show InChI InChI=1S/C27H30Cl2N2O3S3/c1-30(37(33,34)22-9-15-35-18-22)17-21(20-6-7-24(28)25(29)16-20)8-12-31-13-10-27(11-14-31)19-36(32)26-5-3-2-4-23(26)27/h2-7,9,15-16,18,21H,8,10-14,17,19H2,1H3/t21-,36?/m1/s1
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n/an/a>4.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand at a concentration of 4000 ...


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096533
PNG
(1'-[3-(3,4-dichlorophenyl)-4-ethyl(phenyl)sulfonam...)
Show SMILES CCN(C[C@@H](CCN1CCC2(CSc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H34Cl2N2O2S2/c1-2-34(38(35,36)25-8-4-3-5-9-25)21-24(23-12-13-27(31)28(32)20-23)14-17-33-18-15-30(16-19-33)22-37-29-11-7-6-10-26(29)30/h3-13,20,24H,2,14-19,21-22H2,1H3/t24-/m1/s1
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CHEMBL
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PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair