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PubMed code 20674358

Compile data set for download or QSAR
Found 14 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))		BDBM50325319
PNG
(1-allyl-1-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)NCc1ccc(cc1)C(F)(F)F)C(=O)C1CCCC1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C34H42F4N4O3/c1-2-16-42(32(44)39-20-24-10-12-26(13-11-24)34(36,37)38)30-14-17-40(18-15-30)21-28-22-41(31(43)25-6-3-4-7-25)23-33(28,45)27-8-5-9-29(35)19-27/h2,5,8-13,19,25,28,30,45H,1,3-4,6-7,14-18,20-23H2,(H,39,44)/t28-,33-/m0/s1
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n/an/a 1.38n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321682
PNG
(CHEMBL1172035 | nifeviroc)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42N4O6/c1-2-18-36(32(39)43-23-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)21-28-22-35(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2/t28-,33-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325321
PNG
(CHEMBL1222771 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES CNS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3cccc(F)c3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C34H45FN4O5S/c1-3-17-39(32(40)20-25-11-13-31(14-12-25)45(43,44)36-2)30-15-18-37(19-16-30)22-28-23-38(33(41)26-7-4-5-8-26)24-34(28,42)27-9-6-10-29(35)21-27/h3,6,9-14,21,26,28,30,36,42H,1,4-5,7-8,15-20,22-24H2,2H3/t28-,34-/m0/s1
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n/an/a 2.98n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325325
PNG
(4-((3-allyl-3-((1R,3S,5S)-8-(((3S,4R)-1-(cyclopent...)
Show SMILES CNS(=O)(=O)c1ccc(CNC(=O)N(CC=C)[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@H]2CN(C[C@]2(O)c2cccc(F)c2)C(=O)C2CCCC2)cc1 |r,THB:25:24:17.23.18:21.20|
Show InChI InChI=1S/C36H48FN5O5S/c1-3-17-41(35(44)39-21-25-11-15-33(16-12-25)48(46,47)38-2)32-19-30-13-14-31(20-32)42(30)23-28-22-40(34(43)26-7-4-5-8-26)24-36(28,45)27-9-6-10-29(37)18-27/h3,6,9-12,15-16,18,26,28,30-32,38,45H,1,4-5,7-8,13-14,17,19-24H2,2H3,(H,39,44)/t28-,30-,31+,32+,36+/m1/s1
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n/an/a 3.98n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325322
PNG
(1-allyl-1-((1R,3S,5S)-8-(((3S,4R)-1-(cyclopentanec...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1[C@H]2CC[C@@H]1C[C@@H](C2)N(CC=C)C(=O)NCc1ccc(cc1)C(F)(F)F)C(=O)C1CCCC1)c1cccc(F)c1 |r,THB:6:7:13.12.14:10.9|
Show InChI InChI=1S/C36H44F4N4O3/c1-2-16-43(34(46)41-20-24-10-12-26(13-11-24)36(38,39)40)32-18-30-14-15-31(19-32)44(30)22-28-21-42(33(45)25-6-3-4-7-25)23-35(28,47)27-8-5-9-29(37)17-27/h2,5,8-13,17,25,28,30-32,47H,1,3-4,6-7,14-16,18-23H2,(H,41,46)/t28-,30-,31+,32+,35+/m1/s1
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n/an/a 6.77n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325317
PNG
(4-nitrobenzyl allyl(1-(((3S,4R)-1-(cyclopentanecar...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)C1CCCC1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C33H41FN4O6/c1-2-16-37(32(40)44-22-24-10-12-30(13-11-24)38(42)43)29-14-17-35(18-15-29)20-27-21-36(31(39)25-6-3-4-7-25)23-33(27,41)26-8-5-9-28(34)19-26/h2,5,8-13,19,25,27,29,41H,1,3-4,6-7,14-18,20-23H2/t27-,33-/m0/s1
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n/an/a 8.85n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325320
PNG
(CHEMBL1222770 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES CNS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccc(F)cc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C34H45FN4O5S/c1-3-18-39(32(40)21-25-8-14-31(15-9-25)45(43,44)36-2)30-16-19-37(20-17-30)22-28-23-38(33(41)26-6-4-5-7-26)24-34(28,42)27-10-12-29(35)13-11-27/h3,8-15,26,28,30,36,42H,1,4-7,16-24H2,2H3/t28-,34-/m0/s1
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n/an/a 11.2n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325323
PNG
(4-((3-allyl-3-((1R,3S,5S)-8-(((3S,4R)-1-(cyclopent...)
Show SMILES CN(C)S(=O)(=O)c1ccc(CNC(=O)N(CC=C)[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@H]2CN(C[C@]2(O)c2cccc(F)c2)C(=O)C2CCCC2)cc1 |r,THB:26:25:18.24.19:22.21|
Show InChI InChI=1S/C37H50FN5O5S/c1-4-18-42(36(45)39-22-26-12-16-34(17-13-26)49(47,48)40(2)3)33-20-31-14-15-32(21-33)43(31)24-29-23-41(35(44)27-8-5-6-9-27)25-37(29,46)28-10-7-11-30(38)19-28/h4,7,10-13,16-17,19,27,29,31-33,46H,1,5-6,8-9,14-15,18,20-25H2,2-3H3,(H,39,45)/t29-,31-,32+,33+,37+/m1/s1
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n/an/a 11.4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325326
PNG
(1-allyl-1-((1R,3R,5S)-8-(((3S,4R)-1-(cyclopentanec...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1[C@H]2CC[C@@H]1C[C@H](C2)N(CC=C)C(=O)NCc1ccc(cc1)C(F)(F)F)C(=O)C1CCCC1)c1cccc(F)c1 |r,THB:6:7:13.12.14:10.9|
Show InChI InChI=1S/C36H44F4N4O3/c1-2-16-43(34(46)41-20-24-10-12-26(13-11-24)36(38,39)40)32-18-30-14-15-31(19-32)44(30)22-28-21-42(33(45)25-6-3-4-7-25)23-35(28,47)27-8-5-9-29(37)17-27/h2,5,8-13,17,25,28,30-32,47H,1,3-4,6-7,14-16,18-23H2,(H,41,46)/t28-,30-,31+,32-,35+/m1/s1
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n/an/a 14.3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325327
PNG
(4-((3-allyl-3-((1R,3R,5S)-8-(((3S,4R)-1-(cyclopent...)
Show SMILES CNS(=O)(=O)c1ccc(CNC(=O)N(CC=C)[C@H]2C[C@@H]3CC[C@H](C2)N3C[C@H]2CN(C[C@]2(O)c2cccc(F)c2)C(=O)C2CCCC2)cc1 |r,THB:25:24:17.23.18:21.20|
Show InChI InChI=1S/C36H48FN5O5S/c1-3-17-41(35(44)39-21-25-11-15-33(16-12-25)48(46,47)38-2)32-19-30-13-14-31(20-32)42(30)23-28-22-40(34(43)26-7-4-5-8-26)24-36(28,45)27-9-6-10-29(37)18-27/h3,6,9-12,15-16,18,26,28,30-32,38,45H,1,4-5,7-8,13-14,17,19-24H2,2H3,(H,39,44)/t28-,30-,31+,32-,36+/m1/s1
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n/an/a 27.1n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325316
PNG
(4-nitrobenzyl allyl(1-(((3S,4R)-1-(cyclopentanecar...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)C1CCCC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C33H41FN4O6/c1-2-17-37(32(40)44-22-24-7-13-30(14-8-24)38(42)43)29-15-18-35(19-16-29)20-27-21-36(31(39)25-5-3-4-6-25)23-33(27,41)26-9-11-28(34)12-10-26/h2,7-14,25,27,29,41H,1,3-6,15-23H2/t27-,33-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325324
PNG
(1-allyl-1-((1R,3S,5S)-8-(((3S,4R)-1-(cyclopentanec...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1[C@H]2CC[C@@H]1C[C@@H](C2)N(CC=C)C(=O)NCc1ccc(F)cc1)C(=O)C1CCCC1)c1cccc(F)c1 |r,THB:6:7:13.12.14:10.9|
Show InChI InChI=1S/C35H44F2N4O3/c1-2-16-40(34(43)38-20-24-10-12-28(36)13-11-24)32-18-30-14-15-31(19-32)41(30)22-27-21-39(33(42)25-6-3-4-7-25)23-35(27,44)26-8-5-9-29(37)17-26/h2,5,8-13,17,25,27,30-32,44H,1,3-4,6-7,14-16,18-23H2,(H,38,43)/t27-,30-,31+,32+,35+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325318
PNG
(1-allyl-1-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)NCc1ccc(cc1)C(F)(F)F)C(=O)C1CCCC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C34H42F4N4O3/c1-2-17-42(32(44)39-20-24-7-9-27(10-8-24)34(36,37)38)30-15-18-40(19-16-30)21-28-22-41(31(43)25-5-3-4-6-25)23-33(28,45)26-11-13-29(35)14-12-26/h2,7-14,25,28,30,45H,1,3-6,15-23H2,(H,39,44)/t28-,33-/m0/s1
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n/an/a 38.3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50325315
PNG
(4-nitrobenzyl allyl(1-(((3S,4R)-1-(cyclopentanecar...)
Show SMILES COc1cccc(c1)[C@@]1(O)CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)C1CCCC1 |r|
Show InChI InChI=1S/C34H44N4O7/c1-3-17-37(33(40)45-23-25-11-13-30(14-12-25)38(42)43)29-15-18-35(19-16-29)21-28-22-36(32(39)26-7-4-5-8-26)24-34(28,41)27-9-6-10-31(20-27)44-2/h3,6,9-14,20,26,28-29,41H,1,4-5,7-8,15-19,21-24H2,2H3/t28-,34-/m0/s1
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n/an/a 318n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding

Bioorg Med Chem Lett 20: 5334-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.046
BindingDB Entry DOI: 10.7270/Q2J67H49
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%