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PubMed code 20561788

Compile data set for download or QSAR
Found 33 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))		BDBM50321683
PNG
(4-chlorobenzyl allyl(1-(((3S,4R)-1-(cyclopentaneca...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(Cl)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42ClN3O4/c1-2-18-37(32(39)41-23-25-12-14-29(34)15-13-25)30-16-19-35(20-17-30)21-28-22-36(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,40H,1,6-9,16-24H2/t28-,33-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321697
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)c1ccccc1 |r|
Show InChI InChI=1S/C34H43F3N4O3/c1-2-18-41(32(43)38-21-25-12-14-28(15-13-25)34(35,36)37)30-16-19-39(20-17-30)22-29-23-40(31(42)26-8-6-7-9-26)24-33(29,44)27-10-4-3-5-11-27/h2-5,10-15,26,29-30,44H,1,6-9,16-24H2,(H,38,43)/t29-,33-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321712
PNG
(CHEMBL1172625 | 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)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C34H46N4O5S/c1-3-19-38(32(39)22-26-13-15-31(16-14-26)44(42,43)35-2)30-17-20-36(21-18-30)23-29-24-37(33(40)27-9-7-8-10-27)25-34(29,41)28-11-5-4-6-12-28/h3-6,11-16,27,29-30,35,41H,1,7-10,17-25H2,2H3/t29-,34-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321699
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(F)cc1F)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42F2N4O3/c1-2-16-39(32(41)36-20-25-12-13-28(34)19-30(25)35)29-14-17-37(18-15-29)21-27-22-38(31(40)24-8-6-7-9-24)23-33(27,42)26-10-4-3-5-11-26/h2-5,10-13,19,24,27,29,42H,1,6-9,14-18,20-23H2,(H,36,41)/t27-,33-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321700
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(F)c(F)c1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42F2N4O3/c1-2-16-39(32(41)36-20-24-12-13-29(34)30(35)19-24)28-14-17-37(18-15-28)21-27-22-38(31(40)25-8-6-7-9-25)23-33(27,42)26-10-4-3-5-11-26/h2-5,10-13,19,25,27-28,42H,1,6-9,14-18,20-23H2,(H,36,41)/t27-,33-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321694
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(F)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H43FN4O3/c1-2-18-38(32(40)35-21-25-12-14-29(34)15-13-25)30-16-19-36(20-17-30)22-28-23-37(31(39)26-8-6-7-9-26)24-33(28,41)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,41H,1,6-9,16-24H2,(H,35,40)/t28-,33-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321711
PNG
(CHEMBL1172624 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES NS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C33H44N4O5S/c1-2-18-37(31(38)21-25-12-14-30(15-13-25)43(34,41)42)29-16-19-35(20-17-29)22-28-23-36(32(39)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,(H2,34,41,42)/t28-,33-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321695
PNG
(1-allyl-3-(4-chlorobenzyl)-1-(1-(((3S,4R)-1-(cyclo...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)NCc1ccc(Cl)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H43ClN4O3/c1-2-18-38(32(40)35-21-25-12-14-29(34)15-13-25)30-16-19-36(20-17-30)22-28-23-37(31(39)26-8-6-7-9-26)24-33(28,41)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,41H,1,6-9,16-24H2,(H,35,40)/t28-,33-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
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
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321701
PNG
(4-((3-allyl-3-(1-(((3S,4R)-1-(cyclopentanecarbonyl...)
Show SMILES CNS(=O)(=O)c1ccc(CNC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C34H47N5O5S/c1-3-19-39(33(41)36-22-26-13-15-31(16-14-26)45(43,44)35-2)30-17-20-37(21-18-30)23-29-24-38(32(40)27-9-7-8-10-27)25-34(29,42)28-11-5-4-6-12-28/h3-6,11-16,27,29-30,35,42H,1,7-10,17-25H2,2H3,(H,36,41)/t29-,34-/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
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321696
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)[N+]([O-])=O)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H43N5O5/c1-2-18-37(32(40)34-21-25-12-14-30(15-13-25)38(42)43)29-16-19-35(20-17-29)22-28-23-36(31(39)26-8-6-7-9-26)24-33(28,41)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,41H,1,6-9,16-24H2,(H,34,40)/t28-,33-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321713
PNG
(CHEMBL1172626 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES CN(C)S(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C35H48N4O5S/c1-4-20-39(33(40)23-27-14-16-32(17-15-27)45(43,44)36(2)3)31-18-21-37(22-19-31)24-30-25-38(34(41)28-10-8-9-11-28)26-35(30,42)29-12-6-5-7-13-29/h4-7,12-17,28,30-31,42H,1,8-11,18-26H2,2-3H3/t30-,35-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
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 3.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced calcium elevation

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321703
PNG
(CHEMBL1172157 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)Cc1ccccc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H43N3O3/c1-2-19-36(31(37)22-26-11-5-3-6-12-26)30-17-20-34(21-18-30)23-29-24-35(32(38)27-13-9-10-14-27)25-33(29,39)28-15-7-4-8-16-28/h2-8,11-12,15-16,27,29-30,39H,1,9-10,13-14,17-25H2/t29-,33-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321707
PNG
(CHEMBL1171030 | N-allyl-2-(4-chlorophenyl)-N-(1-((...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)Cc1ccc(Cl)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42ClN3O3/c1-2-18-37(31(38)21-25-12-14-29(34)15-13-25)30-16-19-35(20-17-30)22-28-23-36(32(39)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,40H,1,6-9,16-24H2/t28-,33-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321710
PNG
(CHEMBL1172623 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES CS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C34H45N3O5S/c1-3-19-37(32(38)22-26-13-15-31(16-14-26)43(2,41)42)30-17-20-35(21-18-30)23-29-24-36(33(39)27-9-7-8-10-27)25-34(29,40)28-11-5-4-6-12-28/h3-6,11-16,27,29-30,40H,1,7-10,17-25H2,2H3/t29-,34-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321702
PNG
(4-((3-allyl-3-(1-(((3S,4R)-1-(cyclopentanecarbonyl...)
Show SMILES CN(C)S(=O)(=O)c1ccc(CNC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C35H49N5O5S/c1-4-20-40(34(42)36-23-27-14-16-32(17-15-27)46(44,45)37(2)3)31-18-21-38(22-19-31)24-30-25-39(33(41)28-10-8-9-11-28)26-35(30,43)29-12-6-5-7-13-29/h4-7,12-17,28,30-31,43H,1,8-11,18-26H2,2-3H3,(H,36,42)/t30-,35-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321705
PNG
(CHEMBL1172439 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)Cc1ccc(cc1)[N+]([O-])=O)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42N4O5/c1-2-18-36(31(38)21-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)22-28-23-35(32(39)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 5.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321691
PNG
(4-methoxybenzyl allyl(1-(((3S,4R)-1-(cyclopentanec...)
Show SMILES COc1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C34H45N3O5/c1-3-19-37(33(39)42-24-26-13-15-31(41-2)16-14-26)30-17-20-35(21-18-30)22-29-23-36(32(38)27-9-7-8-10-27)25-34(29,40)28-11-5-4-6-12-28/h3-6,11-16,27,29-30,40H,1,7-10,17-25H2,2H3/t29-,34-/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321698
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(OC(F)(F)F)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C34H43F3N4O4/c1-2-18-41(32(43)38-21-25-12-14-30(15-13-25)45-34(35,36)37)29-16-19-39(20-17-29)22-28-23-40(31(42)26-8-6-7-9-26)24-33(28,44)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,44H,1,6-9,16-24H2,(H,38,43)/t28-,33-/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321685
PNG
(4-(trifluoromethoxy)benzyl allyl(1-(((3S,4R)-1-(cy...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(OC(F)(F)F)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C34H42F3N3O5/c1-2-18-40(32(42)44-23-25-12-14-30(15-13-25)45-34(35,36)37)29-16-19-38(20-17-29)21-28-22-39(31(41)26-8-6-7-9-26)24-33(28,43)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,43H,1,6-9,16-24H2/t28-,33-/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321692
PNG
(CHEMBL1171965 | benzyl allyl(1-(((3S,4R)-1-(cyclop...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H43N3O4/c1-2-19-36(32(38)40-24-26-11-5-3-6-12-26)30-17-20-34(21-18-30)22-29-23-35(31(37)27-13-9-10-14-27)25-33(29,39)28-15-7-4-8-16-28/h2-8,11-12,15-16,27,29-30,39H,1,9-10,13-14,17-25H2/t29-,33-/m0/s1
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n/an/a 8.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321706
PNG
(CHEMBL1171029 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)Cc1ccc(F)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42FN3O3/c1-2-18-37(31(38)21-25-12-14-29(34)15-13-25)30-16-19-35(20-17-30)22-28-23-36(32(39)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,40H,1,6-9,16-24H2/t28-,33-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321704
PNG
(CHEMBL1172438 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES COc1ccc(CC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C34H45N3O4/c1-3-19-37(32(38)22-26-13-15-31(41-2)16-14-26)30-17-20-35(21-18-30)23-29-24-36(33(39)27-9-7-8-10-27)25-34(29,40)28-11-5-4-6-12-28/h3-6,11-16,27,29-30,40H,1,7-10,17-25H2,2H3/t29-,34-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321708
PNG
(CHEMBL1169819 | N-allyl-2-(4-bromophenyl)-N-(1-(((...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)Cc1ccc(Br)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42BrN3O3/c1-2-18-37(31(38)21-25-12-14-29(34)15-13-25)30-16-19-35(20-17-30)22-28-23-36(32(39)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,40H,1,6-9,16-24H2/t28-,33-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321688
PNG
(4-bromobenzyl allyl(1-(((3S,4R)-1-(cyclopentanecar...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(Br)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42BrN3O4/c1-2-18-37(32(39)41-23-25-12-14-29(34)15-13-25)30-16-19-35(20-17-30)21-28-22-36(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,40H,1,6-9,16-24H2/t28-,33-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321689
PNG
(4-(trifluoromethyl)benzyl allyl(1-(((3S,4R)-1-(cyc...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(cc1)C(F)(F)F)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C34H42F3N3O4/c1-2-18-40(32(42)44-23-25-12-14-28(15-13-25)34(35,36)37)30-16-19-38(20-17-30)21-29-22-39(31(41)26-8-6-7-9-26)24-33(29,43)27-10-4-3-5-11-27/h2-5,10-15,26,29-30,43H,1,6-9,16-24H2/t29-,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
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321686
PNG
(4-(methylsulfonyl)benzyl allyl(1-(((3S,4R)-1-(cycl...)
Show SMILES CS(=O)(=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@]3(O)c3ccccc3)C(=O)C3CCCC3)CC2)cc1 |r|
Show InChI InChI=1S/C34H45N3O6S/c1-3-19-37(33(39)43-24-26-13-15-31(16-14-26)44(2,41)42)30-17-20-35(21-18-30)22-29-23-36(32(38)27-9-7-8-10-27)25-34(29,40)28-11-5-4-6-12-28/h3-6,11-16,27,29-30,40H,1,7-10,17-25H2,2H3/t29-,34-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321693
PNG
(1-allyl-3-benzyl-1-(1-(((3S,4R)-1-(cyclopentanecar...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)NCc1ccccc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H44N4O3/c1-2-19-37(32(39)34-22-26-11-5-3-6-12-26)30-17-20-35(21-18-30)23-29-24-36(31(38)27-13-9-10-14-27)25-33(29,40)28-15-7-4-8-16-28/h2-8,11-12,15-16,27,29-30,40H,1,9-10,13-14,17-25H2,(H,34,39)/t29-,33-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321687
PNG
(CHEMBL1172041 | benzo[c][1,2,5]oxadiazol-5-ylmethy...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc2nonc2c1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H41N5O5/c1-2-16-38(32(40)42-22-24-12-13-29-30(19-24)35-43-34-29)28-14-17-36(18-15-28)20-27-21-37(31(39)25-8-6-7-9-25)23-33(27,41)26-10-4-3-5-11-26/h2-5,10-13,19,25,27-28,41H,1,6-9,14-18,20-23H2/t27-,33-/m0/s1
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n/an/a 114n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321690
PNG
(CHEMBL1172037 | benzo[d][1,3]dioxol-5-ylmethyl all...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc2OCOc2c1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C34H43N3O6/c1-2-16-37(33(39)41-22-25-12-13-30-31(19-25)43-24-42-30)29-14-17-35(18-15-29)20-28-21-36(32(38)26-8-6-7-9-26)23-34(28,40)27-10-4-3-5-11-27/h2-5,10-13,19,26,28-29,40H,1,6-9,14-18,20-24H2/t28-,34-/m0/s1
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n/an/a 122n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321709
PNG
(CHEMBL1172622 | N-allyl-N-(1-(((3S,4R)-1-(cyclopen...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)Cc1ccc(cc1)C(F)(F)F)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C34H42F3N3O3/c1-2-18-40(31(41)21-25-12-14-28(15-13-25)34(35,36)37)30-16-19-38(20-17-30)22-29-23-39(32(42)26-8-6-7-9-26)24-33(29,43)27-10-4-3-5-11-27/h2-5,10-15,26,29-30,43H,1,6-9,16-24H2/t29-,33-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 149n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50321684
PNG
(4-fluorobenzyl allyl(1-(((3S,4R)-1-(cyclopentaneca...)
Show SMILES O[C@@]1(CN(C[C@@H]1CN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(F)cc1)C(=O)C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42FN3O4/c1-2-18-37(32(39)41-23-25-12-14-29(34)15-13-25)30-16-19-35(20-17-30)21-28-22-36(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,40H,1,6-9,16-24H2/t28-,33-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 221n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay

Bioorg Med Chem Lett 20: 4012-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.102
BindingDB Entry DOI: 10.7270/Q2H132Z4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%