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Compile Data Set for Download or QSAR

Found 230 hits with Last Name = 'oldfield' and Initial = 'j'   
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
Thymidylate synthase


(Mus musculus)
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Binding affinity against Thymidylate synthase was measured in vitro


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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10n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Binding affinity against Thymidylate synthase was measured in vitro


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014480
PNG
((S)-2-(4-(((4-oxo-3,4-dihydroquinazolin-6-yl)methy...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
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27n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
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75n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in rat liver


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50014480
PNG
((S)-2-(4-(((4-oxo-3,4-dihydroquinazolin-6-yl)methy...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
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2.25E+3n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in rat liver


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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>2.66E+3n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in rat liver


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364745
PNG
(CHEMBL1951916)
Show SMILES CCN(C1CCN(CC[C@H](C2CCN(CC2)S(C)(=O)=O)c2cc(C)cc(C)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C33H49N3O5S2/c1-6-36(33(37)24-27-7-9-31(10-8-27)42(4,38)39)30-13-16-34(17-14-30)18-15-32(29-22-25(2)21-26(3)23-29)28-11-19-35(20-12-28)43(5,40)41/h7-10,21-23,28,30,32H,6,11-20,24H2,1-5H3/t32-/m1/s1
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n/an/a<0.100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364748
PNG
(CHEMBL1952100)
Show SMILES CCN(C1CCN(CC[C@H](C2CCN(CC2)S(C)(=O)=O)c2cc(Cl)cc(Cl)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H43Cl2N3O5S2/c1-4-36(31(37)19-23-5-7-29(8-6-23)42(2,38)39)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-9-17-35(18-10-24)43(3,40)41/h5-8,20-22,24,28,30H,4,9-19H2,1-3H3/t30-/m1/s1
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n/an/a<0.100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364751
PNG
(CHEMBL1951908)
Show SMILES CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C(F)(F)F)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H42F3N3O5S2/c1-3-37(30(38)23-24-9-11-28(12-10-24)43(2,39)40)27-15-18-35(19-16-27)20-17-29(25-7-5-4-6-8-25)26-13-21-36(22-14-26)44(41,42)31(32,33)34/h4-12,26-27,29H,3,13-23H2,1-2H3/t29-/m0/s1
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n/an/a<0.100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
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))
BDBM50364743
PNG
(CHEMBL1951914)
Show SMILES CCN(C1CCN(CC[C@H](C2CCN(CC2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-5-7-29(8-6-23)42(2,38)39)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-9-17-35(18-10-24)43(3,40)41/h5-8,20-22,24,28,30H,4,9-19H2,1-3H3/t30-/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
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))
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 from human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364771
PNG
(CHEMBL1951913)
Show SMILES CCN(C1CCN(CC[C@H](C2CCN(CC2)S(C)(=O)=O)c2cccc(C)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H47N3O5S2/c1-5-35(32(36)24-26-9-11-30(12-10-26)41(3,37)38)29-15-18-33(19-16-29)20-17-31(28-8-6-7-25(2)23-28)27-13-21-34(22-14-27)42(4,39)40/h6-12,23,27,29,31H,5,13-22,24H2,1-4H3/t31-/m1/s1
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n/an/a 0.440n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364746
PNG
(CHEMBL1951917)
Show SMILES CCN(C1CCN(CC[C@H](C2CCN(CC2)S(C)(=O)=O)c2cccc(Cl)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H44ClN3O5S2/c1-4-35(31(36)22-24-8-10-29(11-9-24)41(2,37)38)28-14-17-33(18-15-28)19-16-30(26-6-5-7-27(32)23-26)25-12-20-34(21-13-25)42(3,39)40/h5-11,23,25,28,30H,4,12-22H2,1-3H3/t30-/m1/s1
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n/an/a 0.550n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364770
PNG
(CHEMBL1951912)
Show SMILES CCN(C1CCN(CC[C@H](C2CCN(CC2)S(C)(=O)=O)c2cccc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H44FN3O5S2/c1-4-35(31(36)22-24-8-10-29(11-9-24)41(2,37)38)28-14-17-33(18-15-28)19-16-30(26-6-5-7-27(32)23-26)25-12-20-34(21-13-25)42(3,39)40/h5-11,23,25,28,30H,4,12-22H2,1-3H3/t30-/m1/s1
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n/an/a 0.680n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364744
PNG
(CHEMBL1951915)
Show SMILES CCN(C1CCN(CC[C@H](C2CCN(CC2)S(C)(=O)=O)c2cc(F)cc(Cl)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H43ClFN3O5S2/c1-4-36(31(37)19-23-5-7-29(8-6-23)42(2,38)39)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-9-17-35(18-10-24)43(3,40)41/h5-8,20-22,24,28,30H,4,9-19H2,1-3H3/t30-/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364743
PNG
(CHEMBL1951914)
Show SMILES CCN(C1CCN(CC[C@H](C2CCN(CC2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-5-7-29(8-6-23)42(2,38)39)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-9-17-35(18-10-24)43(3,40)41/h5-8,20-22,24,28,30H,4,9-19H2,1-3H3/t30-/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in allo T cells assessed as inhibition of MIP-1beta-induced chemotaxis


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
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))
BDBM50364750
PNG
(CHEMBL1951906)
Show SMILES CCN(C1CCN(CC[C@H](C2CCN(CC2)S(C)(=O)=O)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H45N3O5S2/c1-4-34(31(35)24-25-10-12-29(13-11-25)40(2,36)37)28-16-19-32(20-17-28)21-18-30(26-8-6-5-7-9-26)27-14-22-33(23-15-27)41(3,38)39/h5-13,27-28,30H,4,14-24H2,1-3H3/t30-/m0/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 from human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
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))
BDBM50364752
PNG
(CHEMBL1951898)
Show SMILES CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)C(F)(F)F)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C30H41F3N4O5S2/c1-3-37(29(38)23-24-9-11-27(12-10-24)43(2,39)40)26-13-16-34(17-14-26)18-15-28(25-7-5-4-6-8-25)35-19-21-36(22-20-35)44(41,42)30(31,32)33/h4-12,26,28H,3,13-23H2,1-2H3/t28-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
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-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
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))
BDBM50173388
PNG
(CHEMBL197641 | N-Ethyl-2-(4-methanesulfonyl-phenyl...)
Show SMILES CCN(C1CCN(CCC(c2ccccc2)c2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H37F3N2O3S/c1-3-37(31(38)23-24-9-15-29(16-10-24)41(2,39)40)28-17-20-36(21-18-28)22-19-30(25-7-5-4-6-8-25)26-11-13-27(14-12-26)32(33,34)35/h4-16,28,30H,3,17-23H2,1-2H3
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n/an/a 2.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364766
PNG
(CHEMBL1951907)
Show SMILES CCN(C1CCN(CCC(C2CCN(CC2)S(=O)(=O)CC)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H47N3O5S2/c1-4-35(32(36)25-26-11-13-30(14-12-26)41(3,37)38)29-17-20-33(21-18-29)22-19-31(27-9-7-6-8-10-27)28-15-23-34(24-16-28)42(39,40)5-2/h6-14,28-29,31H,4-5,15-25H2,1-3H3
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n/an/a 2.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364756
PNG
(CHEMBL1951894)
Show SMILES CCN(C1CCN(CCC(N2CCN(CC2)c2cccc(F)c2)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C35H45FN4O3S/c1-3-40(35(41)26-28-12-14-33(15-13-28)44(2,42)43)31-16-19-37(20-17-31)21-18-34(29-8-5-4-6-9-29)39-24-22-38(23-25-39)32-11-7-10-30(36)27-32/h4-15,27,31,34H,3,16-26H2,1-2H3
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n/an/a 3.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364747
PNG
(CHEMBL1951918)
Show SMILES CCN(C1CCN(CC[C@H](C2CCN(CC2)S(C)(=O)=O)c2cccc(c2)C(F)(F)F)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H44F3N3O5S2/c1-4-38(31(39)22-24-8-10-29(11-9-24)44(2,40)41)28-14-17-36(18-15-28)19-16-30(25-12-20-37(21-13-25)45(3,42)43)26-6-5-7-27(23-26)32(33,34)35/h5-11,23,25,28,30H,4,12-22H2,1-3H3/t30-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364769
PNG
(CHEMBL1951911)
Show SMILES CCN(C1CCN(CC[C@H](C2CCN(CC2)S(C)(=O)=O)c2cccc(OC)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H47N3O6S2/c1-5-35(32(36)23-25-9-11-30(12-10-25)42(3,37)38)28-15-18-33(19-16-28)20-17-31(27-7-6-8-29(24-27)41-2)26-13-21-34(22-14-26)43(4,39)40/h6-12,24,26,28,31H,5,13-23H2,1-4H3/t31-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364755
PNG
(CHEMBL1951893)
Show SMILES CCN(C1CCN(CCC(N2CCN(CC2)c2ccccc2)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C35H46N4O3S/c1-3-39(35(40)28-29-14-16-33(17-15-29)43(2,41)42)32-18-21-36(22-19-32)23-20-34(30-10-6-4-7-11-30)38-26-24-37(25-27-38)31-12-8-5-9-13-31/h4-17,32,34H,3,18-28H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364767
PNG
(CHEMBL1949696)
Show SMILES CCN(C1CCN(CCC(C2CCN(CC2)S(=O)(=O)CC(F)(F)F)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H44F3N3O5S2/c1-3-38(31(39)23-25-9-11-29(12-10-25)44(2,40)41)28-15-18-36(19-16-28)20-17-30(26-7-5-4-6-8-26)27-13-21-37(22-14-27)45(42,43)24-32(33,34)35/h4-12,27-28,30H,3,13-24H2,1-2H3
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n/an/a 5.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173383
PNG
(CHEMBL199118 | N-Ethyl-2-(4-methanesulfonyl-phenyl...)
Show SMILES CCN(C1CCN(CCC(c2ccccc2)c2ccc(NC(=O)Cc3ccccc3)cc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C39H45N3O4S/c1-3-42(39(44)29-31-14-20-36(21-15-31)47(2,45)46)35-22-25-41(26-23-35)27-24-37(32-12-8-5-9-13-32)33-16-18-34(19-17-33)40-38(43)28-30-10-6-4-7-11-30/h4-21,35,37H,3,22-29H2,1-2H3,(H,40,43)
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n/an/a 5.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173398
PNG
(CHEMBL371691 | N-Ethyl-2-(4-methanesulfonyl-phenyl...)
Show SMILES CCN(C1CCN(CCC(c2ccccc2)c2ccc(OC)cc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H40N2O4S/c1-4-34(32(35)24-25-10-16-30(17-11-25)39(3,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-14-29(38-2)15-13-27/h5-17,28,31H,4,18-24H2,1-3H3
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n/an/a 6.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173393
PNG
(4-[3-(4-{Ethyl-[2-(4-methanesulfonyl-phenyl)-acety...)
Show SMILES CCN(C1CCN(CCC(c2ccccc2)c2ccc(cc2)C(=O)OC)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C33H40N2O5S/c1-4-35(32(36)24-25-10-16-30(17-11-25)41(3,38)39)29-18-21-34(22-19-29)23-20-31(26-8-6-5-7-9-26)27-12-14-28(15-13-27)33(37)40-2/h5-17,29,31H,4,18-24H2,1-3H3
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n/an/a 7.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173391
PNG
(CHEMBL370826 | N-{1-[3-(4-Acetylamino-phenyl)-3-(3...)
Show SMILES CCN(C1CCN(CCC(c2ccc(NC(C)=O)cc2)c2cccc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C33H40FN3O4S/c1-4-37(33(39)22-25-8-14-31(15-9-25)42(3,40)41)30-16-19-36(20-17-30)21-18-32(27-6-5-7-28(34)23-27)26-10-12-29(13-11-26)35-24(2)38/h5-15,23,30,32H,4,16-22H2,1-3H3,(H,35,38)
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n/an/a 7.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173378
PNG
(CHEMBL198277 | N-{1-[3-(4-Chloro-phenyl)-3-phenyl-...)
Show SMILES CCN(C1CCN(CCC(c2ccccc2)c2ccc(Cl)cc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H37ClN2O3S/c1-3-34(31(35)23-24-9-15-29(16-10-24)38(2,36)37)28-17-20-33(21-18-28)22-19-30(25-7-5-4-6-8-25)26-11-13-27(32)14-12-26/h4-16,28,30H,3,17-23H2,1-2H3
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n/an/a 8.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364753
PNG
(CHEMBL1951899)
Show SMILES CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)CC(F)(F)F)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H43F3N4O5S2/c1-3-38(30(39)23-25-9-11-28(12-10-25)44(2,40)41)27-13-16-35(17-14-27)18-15-29(26-7-5-4-6-8-26)36-19-21-37(22-20-36)45(42,43)24-31(32,33)34/h4-12,27,29H,3,13-24H2,1-2H3/t29-/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364764
PNG
(CHEMBL1951904)
Show SMILES CCN(C1CCN(CCC(C2CCN(Cc3ccccc3)CC2)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C37H49N3O3S/c1-3-40(37(41)28-30-14-16-35(17-15-30)44(2,42)43)34-20-25-38(26-21-34)27-22-36(32-12-8-5-9-13-32)33-18-23-39(24-19-33)29-31-10-6-4-7-11-31/h4-17,33-34,36H,3,18-29H2,1-2H3
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n/an/a 8.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173382
PNG
(CHEMBL373214 | N-Ethyl-N-{1-[3-(3-fluoro-phenyl)-3...)
Show SMILES CCN(C1CCN(CCC(c2ccc(NS(C)(=O)=O)cc2)c2cccc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H40FN3O5S2/c1-4-36(32(37)22-24-8-14-30(15-9-24)42(2,38)39)29-16-19-35(20-17-29)21-18-31(26-6-5-7-27(33)23-26)25-10-12-28(13-11-25)34-43(3,40)41/h5-15,23,29,31,34H,4,16-22H2,1-3H3
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n/an/a 9.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173380
PNG
(CHEMBL372733 | N-Ethyl-2-(4-methanesulfonyl-phenyl...)
Show SMILES CCN(C1CCN(CCC(c2ccccc2)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C38H45N3O5S2/c1-3-41(38(42)28-30-14-20-36(21-15-30)47(2,43)44)35-22-25-40(26-23-35)27-24-37(32-12-8-5-9-13-32)33-16-18-34(19-17-33)39-48(45,46)29-31-10-6-4-7-11-31/h4-21,35,37,39H,3,22-29H2,1-2H3
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173395
PNG
(CHEMBL372134 | N-Ethyl-2-(4-methanesulfonyl-phenyl...)
Show SMILES CCN(C1CCN(CCC(c2ccccc2)c2ccc(SC)cc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H40N2O3S2/c1-4-34(32(35)24-25-10-16-30(17-11-25)39(3,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-14-29(38-2)15-13-27/h5-17,28,31H,4,18-24H2,1-3H3
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n/an/a 12n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50157000
PNG
(CHEMBL180155 | N-Allyl-N-[1-(3,3-diphenyl-propyl)-...)
Show SMILES CS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C32H38N2O3S/c1-3-21-34(32(35)25-26-14-16-30(17-15-26)38(2,36)37)29-18-22-33(23-19-29)24-20-31(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h3-17,29,31H,1,18-25H2,2H3
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50364759
PNG
(CHEMBL1951897)
Show SMILES CCN(C1CCN(CCC(N2CCN(CC2)S(=O)(=O)CC)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H46N4O5S2/c1-4-35(31(36)25-26-11-13-29(14-12-26)41(3,37)38)28-15-18-32(19-16-28)20-17-30(27-9-7-6-8-10-27)33-21-23-34(24-22-33)42(39,40)5-2/h6-14,28,30H,4-5,15-25H2,1-3H3
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n/an/a 15n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50157032
PNG
(CHEMBL369311 | N-[1-(3,3-Diphenyl-propyl)-piperidi...)
Show SMILES CCN(C1CCN(CCC(c2ccccc2)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H38N2O3S/c1-3-33(31(34)24-25-14-16-29(17-15-25)37(2,35)36)28-18-21-32(22-19-28)23-20-30(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-17,28,30H,3,18-24H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173376
PNG
(CHEMBL198114 | N-Ethyl-N-{1-[3-(4-methanesulfonyla...)
Show SMILES CCN(C1CCN(CCC(c2ccccc2)c2ccc(NS(C)(=O)=O)cc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H41N3O5S2/c1-4-35(32(36)24-25-10-16-30(17-11-25)41(2,37)38)29-18-21-34(22-19-29)23-20-31(26-8-6-5-7-9-26)27-12-14-28(15-13-27)33-42(3,39)40/h5-17,29,31,33H,4,18-24H2,1-3H3
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n/an/a 18n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50173386
PNG
(CHEMBL370998 | N-{1-[3-(4-Chloro-phenyl)-3-(3-fluo...)
Show SMILES CCN(C1CCN(CCC(c2ccc(Cl)cc2)c2cccc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C31H36ClFN2O3S/c1-3-35(31(36)21-23-7-13-29(14-8-23)39(2,37)38)28-15-18-34(19-16-28)20-17-30(24-9-11-26(32)12-10-24)25-5-4-6-27(33)22-25/h4-14,22,28,30H,3,15-21H2,1-2H3
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells


Bioorg Med Chem Lett 15: 5012-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.014
BindingDB Entry DOI: 10.7270/Q23R0SFG
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
Thymidylate synthase


(Mus musculus)
BDBM50006689
PNG
((S)-2-(2-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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n/an/a 20n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
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