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PubMed code 16631366

Compile data set for download or QSAR
Found 26 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))
BDBM50185681
PNG
((R)-N-ethyl-N-(1-(3-(3-fluorophenyl)-3-(4-(methyls...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H39FN2O5S2/c1-4-35(32(36)22-24-8-12-29(13-9-24)41(2,37)38)28-16-19-34(20-17-28)21-18-31(26-6-5-7-27(33)23-26)25-10-14-30(15-11-25)42(3,39)40/h5-15,23,28,31H,4,16-22H2,1-3H3/t31-/m1/s1
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n/an/a 0.220n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185666
PNG
((R)-N-(1-(3-(3,5-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185673
PNG
((S)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(...)
Show SMILES CCN(C1CCN(CC[C@@H](c2ccccc2)c2ccc(cc2)S(C)(=O)=O)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H40N2O5S2/c1-4-34(32(35)24-25-10-14-29(15-11-25)40(2,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-16-30(17-13-27)41(3,38)39/h5-17,28,31H,4,18-24H2,1-3H3/t31-/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185670
PNG
((R)-N-(1-(3-(3-chlorophenyl)-3-(4-(methylsulfonyl)...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(Cl)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H39ClN2O5S2/c1-4-35(32(36)22-24-8-12-29(13-9-24)41(2,37)38)28-16-19-34(20-17-28)21-18-31(26-6-5-7-27(33)23-26)25-10-14-30(15-11-25)42(3,39)40/h5-15,23,28,31H,4,16-22H2,1-3H3/t31-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185667
PNG
((R)-N-(1-(3-(3-chloro-5-fluorophenyl)-3-(4-(methyl...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(Cl)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38ClFN2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173389
PNG
(CHEMBL198150 | N-Ethyl-2-(4-methanesulfonyl-phenyl...)
Show SMILES CCN(C1CCN(CCC(c2ccccc2)c2ccc(cc2)S(C)(=O)=O)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H40N2O5S2/c1-4-34(32(35)24-25-10-14-29(15-11-25)40(2,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-16-30(17-13-27)41(3,38)39/h5-17,28,31H,4,18-24H2,1-3H3
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n/an/a 1.70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185676
PNG
((R)-N-(1-(3-(2,3-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(F)c2F)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(31(37)22-23-8-12-26(13-9-23)42(2,38)39)25-16-19-35(20-17-25)21-18-28(29-6-5-7-30(33)32(29)34)24-10-14-27(15-11-24)43(3,40)41/h5-15,25,28H,4,16-22H2,1-3H3/t28-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185668
PNG
((R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(c2)C(F)(F)F)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C33H39F3N2O5S2/c1-4-38(32(39)22-24-8-12-29(13-9-24)44(2,40)41)28-16-19-37(20-17-28)21-18-31(25-10-14-30(15-11-25)45(3,42)43)26-6-5-7-27(23-26)33(34,35)36/h5-15,23,28,31H,4,16-22H2,1-3H3/t31-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185672
PNG
((R)-N-(1-(3-(3,4-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2ccc(F)c(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)21-23-5-10-27(11-6-23)42(2,38)39)26-15-18-35(19-16-26)20-17-29(25-9-14-30(33)31(34)22-25)24-7-12-28(13-8-24)43(3,40)41/h5-14,22,26,29H,4,15-21H2,1-3H3/t29-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185674
PNG
((R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)c(F)c(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H37F3N2O5S2/c1-4-37(31(38)19-22-5-9-26(10-6-22)43(2,39)40)25-13-16-36(17-14-25)18-15-28(24-20-29(33)32(35)30(34)21-24)23-7-11-27(12-8-23)44(3,41)42/h5-12,20-21,25,28H,4,13-19H2,1-3H3/t28-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185669
PNG
((R)-N-ethyl-N-(1-(3-(3-methoxyphenyl)-3-(4-(methyl...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(OC)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C33H42N2O6S2/c1-5-35(33(36)23-25-9-13-30(14-10-25)42(3,37)38)28-17-20-34(21-18-28)22-19-32(27-7-6-8-29(24-27)41-2)26-11-15-31(16-12-26)43(4,39)40/h6-16,24,28,32H,5,17-23H2,1-4H3/t32-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185683
PNG
((R)-N-(1-(3-(2,5-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)ccc2F)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)21-23-5-10-27(11-6-23)42(2,38)39)26-15-18-35(19-16-26)20-17-29(30-22-25(33)9-14-31(30)34)24-7-12-28(13-8-24)43(3,40)41/h5-14,22,26,29H,4,15-21H2,1-3H3/t29-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185680
PNG
((S)-N-(1-(3-(3,5-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185677
PNG
((S)-N-ethyl-N-(1-(3-(4-fluorophenyl)-3-(4-(methyls...)
Show SMILES CCN(C1CCN(CC[C@@H](c2ccc(F)cc2)c2ccc(cc2)S(C)(=O)=O)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H39FN2O5S2/c1-4-35(32(36)23-24-5-13-29(14-6-24)41(2,37)38)28-17-20-34(21-18-28)22-19-31(25-7-11-27(33)12-8-25)26-9-15-30(16-10-26)42(3,39)40/h5-16,28,31H,4,17-23H2,1-3H3/t31-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185678
PNG
((R)-N-(1-(3-(3-cyanophenyl)-3-(4-(methylsulfonyl)p...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(c2)C#N)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C33H39N3O5S2/c1-4-36(33(37)23-25-8-12-30(13-9-25)42(2,38)39)29-16-19-35(20-17-29)21-18-32(28-7-5-6-26(22-28)24-34)27-10-14-31(15-11-27)43(3,40)41/h5-15,22,29,32H,4,16-21,23H2,1-3H3/t32-/m1/s1
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n/an/a 56n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185675
PNG
((R)-N-ethyl-N-(1-(3-(3-isopropylphenyl)-3-(4-(meth...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(c2)C(C)C)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C35H46N2O5S2/c1-6-37(35(38)24-27-10-14-32(15-11-27)43(4,39)40)31-18-21-36(22-19-31)23-20-34(30-9-7-8-29(25-30)26(2)3)28-12-16-33(17-13-28)44(5,41)42/h7-17,25-26,31,34H,6,18-24H2,1-5H3/t34-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185682
PNG
((S)-N-ethyl-N-(1-(3-(4-methoxyphenyl)-3-(4-(methyl...)
Show SMILES CCN(C1CCN(CC[C@@H](c2ccc(OC)cc2)c2ccc(cc2)S(C)(=O)=O)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C33H42N2O6S2/c1-5-35(33(36)24-25-6-14-30(15-7-25)42(3,37)38)28-18-21-34(22-19-28)23-20-32(26-8-12-29(41-2)13-9-26)27-10-16-31(17-11-27)43(4,39)40/h6-17,28,32H,5,18-24H2,1-4H3/t32-/m0/s1
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n/an/a 132n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185679
PNG
((R)-N-(1-(3-(3-tert-butylphenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(c2)C(C)(C)C)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C36H48N2O5S2/c1-7-38(35(39)25-27-11-15-32(16-12-27)44(5,40)41)31-19-22-37(23-20-31)24-21-34(28-13-17-33(18-14-28)45(6,42)43)29-9-8-10-30(26-29)36(2,3)4/h8-18,26,31,34H,7,19-25H2,1-6H3/t34-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185671
PNG
((R)-N-(1-(3-(2,6-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2c(F)cccc2F)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(31(37)22-23-8-12-26(13-9-23)42(2,38)39)25-16-19-35(20-17-25)21-18-28(32-29(33)6-5-7-30(32)34)24-10-14-27(15-11-24)43(3,40)41/h5-15,25,28H,4,16-22H2,1-3H3/t28-/m1/s1
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n/an/a 560n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173399
PNG
(CHEMBL199147 | N-(1-(3,3-bis(4-fluorophenyl)propyl...)
Show SMILES CCN(C1CCN(CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H36F2N2O3S/c1-3-35(31(36)22-23-4-14-29(15-5-23)39(2,37)38)28-16-19-34(20-17-28)21-18-30(24-6-10-26(32)11-7-24)25-8-12-27(33)13-9-25/h4-15,28,30H,3,16-22H2,1-2H3
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n/an/a 780n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50185666
PNG
((R)-N-(1-(3-(3,5-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of P450 2D6


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50185666
PNG
((R)-N-(1-(3-(3,5-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of hERG


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50185666
PNG
((R)-N-(1-(3-(3,5-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of P450 3A4


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50185666
PNG
((R)-N-(1-(3-(3,5-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of P450 2C19


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50185666
PNG
((R)-N-(1-(3-(3,5-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of P450 1A1


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50185666
PNG
((R)-N-(1-(3-(3,5-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of P450 2C9


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%