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PubMed code 21035337

Compile data set for download or QSAR
Found 38 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))		BDBM50331659
PNG
(CHEMBL1288663 | N-tert-butyl-4-chloro-5-(4-(2-(4-(...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(C(=O)NCc3ccc(cc3)C#N)c3cccc(F)c3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C44H48ClF3N6O4S/c1-43(2,3)51-59(57,58)40-26-37(38(45)27-39(40)48)41(55)53-22-17-44(18-23-53,32-6-4-7-33(46)24-32)16-21-52-19-14-35(15-20-52)54(36-9-5-8-34(47)25-36)42(56)50-29-31-12-10-30(28-49)11-13-31/h4-13,24-27,35,51H,14-23,29H2,1-3H3,(H,50,56)
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n/an/a 0.400n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331659
PNG
(CHEMBL1288663 | N-tert-butyl-4-chloro-5-(4-(2-(4-(...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(C(=O)NCc3ccc(cc3)C#N)c3cccc(F)c3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C44H48ClF3N6O4S/c1-43(2,3)51-59(57,58)40-26-37(38(45)27-39(40)48)41(55)53-22-17-44(18-23-53,32-6-4-7-33(46)24-32)16-21-52-19-14-35(15-20-52)54(36-9-5-8-34(47)25-36)42(56)50-29-31-12-10-30(28-49)11-13-31/h4-13,24-27,35,51H,14-23,29H2,1-3H3,(H,50,56)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331658
PNG
(CHEMBL1288924 | N-tert-butyl-5-(4-(2-(4-(1-butyl-3...)
Show SMILES CCCCN(C1CCN(CCC2(CCN(CC2)C(=O)c2cc(c(F)cc2Cl)S(=O)(=O)NC(C)(C)C)c2cccc(F)c2)CC1)C(=O)NCc1ccc(cc1)C#N
Show InChI InChI=1S/C42H53ClF2N6O4S/c1-5-6-19-51(40(53)47-29-31-12-10-30(28-46)11-13-31)34-14-20-49(21-15-34)22-16-42(32-8-7-9-33(44)25-32)17-23-50(24-18-42)39(52)35-26-38(37(45)27-36(35)43)56(54,55)48-41(2,3)4/h7-13,25-27,34,48H,5-6,14-24,29H2,1-4H3,(H,47,53)
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n/an/a 2.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331651
PNG
(CHEMBL1288917 | N-allyl-N-(1-(2-(1-(5-(N-tert-buty...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Cc3ccc(cc3)C(F)(F)F)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H48ClF5N4O4S/c1-5-18-51(37(52)24-28-9-11-29(12-10-28)41(45,46)47)32-13-19-49(20-14-32)21-15-40(30-7-6-8-31(43)25-30)16-22-50(23-17-40)38(53)33-26-36(35(44)27-34(33)42)56(54,55)48-39(2,3)4/h5-12,25-27,32,48H,1,13-24H2,2-4H3
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n/an/a 3.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331646
PNG
(5-(4-(2-(4-(1-allyl-3-(4-cyanobenzyl)ureido)piperi...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)NCc3ccc(cc3)C#N)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H49ClF2N6O4S/c1-5-18-50(39(52)46-28-30-11-9-29(27-45)10-12-30)33-13-19-48(20-14-33)21-15-41(31-7-6-8-32(43)24-31)16-22-49(23-17-41)38(51)34-25-37(36(44)26-35(34)42)55(53,54)47-40(2,3)4/h5-12,24-26,33,47H,1,13-23,28H2,2-4H3,(H,46,52)
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n/an/a 3.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331646
PNG
(5-(4-(2-(4-(1-allyl-3-(4-cyanobenzyl)ureido)piperi...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)NCc3ccc(cc3)C#N)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H49ClF2N6O4S/c1-5-18-50(39(52)46-28-30-11-9-29(27-45)10-12-30)33-13-19-48(20-14-33)21-15-41(31-7-6-8-32(43)24-31)16-22-49(23-17-41)38(51)34-25-37(36(44)26-35(34)42)55(53,54)47-40(2,3)4/h5-12,24-26,33,47H,1,13-23,28H2,2-4H3,(H,46,52)
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n/an/a 3.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331638
PNG
(4-(methylsulfonyl)benzyl allyl(1-(2-(1-(5-(N-tert-...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)OCc3ccc(cc3)S(C)(=O)=O)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H51ClF2N4O7S2/c1-6-19-48(39(50)55-28-29-10-12-33(13-11-29)56(5,51)52)32-14-20-46(21-15-32)22-16-41(30-8-7-9-31(43)25-30)17-23-47(24-18-41)38(49)34-26-37(36(44)27-35(34)42)57(53,54)45-40(2,3)4/h6-13,25-27,32,45H,1,14-24,28H2,2-5H3
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n/an/a 4.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331639
PNG
(4-cyanobenzyl allyl(1-(2-(1-(5-(N-tert-butylsulfam...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)OCc3ccc(cc3)C#N)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H48ClF2N5O5S/c1-5-18-49(39(51)54-28-30-11-9-29(27-45)10-12-30)33-13-19-47(20-14-33)21-15-41(31-7-6-8-32(43)24-31)16-22-48(23-17-41)38(50)34-25-37(36(44)26-35(34)42)55(52,53)46-40(2,3)4/h5-12,24-26,33,46H,1,13-23,28H2,2-4H3
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n/an/a 4.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331642
PNG
(5-(4-(2-(4-(1-allyl-3-(4-(trifluoromethyl)benzyl)u...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)NCc3ccc(cc3)C(F)(F)F)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H49ClF5N5O4S/c1-5-18-52(38(54)48-27-28-9-11-29(12-10-28)41(45,46)47)32-13-19-50(20-14-32)21-15-40(30-7-6-8-31(43)24-30)16-22-51(23-17-40)37(53)33-25-36(35(44)26-34(33)42)57(55,56)49-39(2,3)4/h5-12,24-26,32,49H,1,13-23,27H2,2-4H3,(H,48,54)
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n/an/a 6.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331660
PNG
(4-nitrobenzyl allyl(1-(2-(1-(5-(N-tert-butylsulfam...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)OCc3ccc(cc3)[N+]([O-])=O)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C40H48ClF2N5O7S/c1-5-18-47(38(50)55-27-28-9-11-32(12-10-28)48(51)52)31-13-19-45(20-14-31)21-15-40(29-7-6-8-30(42)24-29)16-22-46(23-17-40)37(49)33-25-36(35(43)26-34(33)41)56(53,54)44-39(2,3)4/h5-12,24-26,31,44H,1,13-23,27H2,2-4H3
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n/an/a 8.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331658
PNG
(CHEMBL1288924 | N-tert-butyl-5-(4-(2-(4-(1-butyl-3...)
Show SMILES CCCCN(C1CCN(CCC2(CCN(CC2)C(=O)c2cc(c(F)cc2Cl)S(=O)(=O)NC(C)(C)C)c2cccc(F)c2)CC1)C(=O)NCc1ccc(cc1)C#N
Show InChI InChI=1S/C42H53ClF2N6O4S/c1-5-6-19-51(40(53)47-29-31-12-10-30(28-46)11-13-31)34-14-20-49(21-15-34)22-16-42(32-8-7-9-33(44)25-32)17-23-50(24-18-42)39(52)35-26-38(37(45)27-36(35)43)56(54,55)48-41(2,3)4/h7-13,25-27,34,48H,5-6,14-24,29H2,1-4H3,(H,47,53)
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331647
PNG
(5-(4-(2-(4-(1-allyl-3-(4-(methylsulfonyl)phenyl)ur...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Nc3ccc(cc3)S(C)(=O)=O)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C40H50ClF2N5O6S2/c1-6-19-48(38(50)44-30-10-12-32(13-11-30)55(5,51)52)31-14-20-46(21-15-31)22-16-40(28-8-7-9-29(42)25-28)17-23-47(24-18-40)37(49)33-26-36(35(43)27-34(33)41)56(53,54)45-39(2,3)4/h6-13,25-27,31,45H,1,14-24H2,2-5H3,(H,44,50)
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n/an/a 11.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331661
PNG
(4-(trifluoromethyl)benzyl allyl(1-(2-(1-(5-(N-tert...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)OCc3ccc(cc3)C(F)(F)F)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H48ClF5N4O5S/c1-5-18-51(38(53)56-27-28-9-11-29(12-10-28)41(45,46)47)32-13-19-49(20-14-32)21-15-40(30-7-6-8-31(43)24-30)16-22-50(23-17-40)37(52)33-25-36(35(44)26-34(33)42)57(54,55)48-39(2,3)4/h5-12,24-26,32,48H,1,13-23,27H2,2-4H3
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n/an/a 15n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331638
PNG
(4-(methylsulfonyl)benzyl allyl(1-(2-(1-(5-(N-tert-...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)OCc3ccc(cc3)S(C)(=O)=O)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H51ClF2N4O7S2/c1-6-19-48(39(50)55-28-29-10-12-33(13-11-29)56(5,51)52)32-14-20-46(21-15-32)22-16-41(30-8-7-9-31(43)25-30)17-23-47(24-18-41)38(49)34-26-37(36(44)27-35(34)42)57(53,54)45-40(2,3)4/h6-13,25-27,32,45H,1,14-24,28H2,2-5H3
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n/an/a 17n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331654
PNG
(CHEMBL1288920 | N-allyl-N-(1-(2-(1-(5-(N-tert-buty...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Cc3ccc(OC(F)(F)F)cc3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H48ClF5N4O5S/c1-5-18-51(37(52)24-28-9-11-32(12-10-28)56-41(45,46)47)31-13-19-49(20-14-31)21-15-40(29-7-6-8-30(43)25-29)16-22-50(23-17-40)38(53)33-26-36(35(44)27-34(33)42)57(54,55)48-39(2,3)4/h5-12,25-27,31,48H,1,13-24H2,2-4H3
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n/an/a 18n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331645
PNG
(5-(4-(2-(4-(1-allyl-3-(4-cyanophenyl)ureido)piperi...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Nc3ccc(cc3)C#N)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C40H47ClF2N6O4S/c1-5-18-49(38(51)45-31-11-9-28(27-44)10-12-31)32-13-19-47(20-14-32)21-15-40(29-7-6-8-30(42)24-29)16-22-48(23-17-40)37(50)33-25-36(35(43)26-34(33)41)54(52,53)46-39(2,3)4/h5-12,24-26,32,46H,1,13-23H2,2-4H3,(H,45,51)
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n/an/a 20.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331662
PNG
(4-fluorobenzyl allyl(1-(2-(1-(5-(N-tert-butylsulfa...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)OCc3ccc(F)cc3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C40H48ClF3N4O5S/c1-5-18-48(38(50)53-27-28-9-11-30(42)12-10-28)32-13-19-46(20-14-32)21-15-40(29-7-6-8-31(43)24-29)16-22-47(23-17-40)37(49)33-25-36(35(44)26-34(33)41)54(51,52)45-39(2,3)4/h5-12,24-26,32,45H,1,13-23,27H2,2-4H3
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331660
PNG
(4-nitrobenzyl allyl(1-(2-(1-(5-(N-tert-butylsulfam...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)OCc3ccc(cc3)[N+]([O-])=O)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C40H48ClF2N5O7S/c1-5-18-47(38(50)55-27-28-9-11-32(12-10-28)48(51)52)31-13-19-45(20-14-31)21-15-40(29-7-6-8-30(42)24-29)16-22-46(23-17-40)37(49)33-25-36(35(43)26-34(33)41)56(53,54)44-39(2,3)4/h5-12,24-26,31,44H,1,13-23,27H2,2-4H3
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n/an/a 24n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331645
PNG
(5-(4-(2-(4-(1-allyl-3-(4-cyanophenyl)ureido)piperi...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Nc3ccc(cc3)C#N)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C40H47ClF2N6O4S/c1-5-18-49(38(51)45-31-11-9-28(27-44)10-12-31)32-13-19-47(20-14-32)21-15-40(29-7-6-8-30(42)24-29)16-22-48(23-17-40)37(50)33-25-36(35(43)26-34(33)41)54(52,53)46-39(2,3)4/h5-12,24-26,32,46H,1,13-23H2,2-4H3,(H,45,51)
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331648
PNG
(CHEMBL1288914 | methyl 4-((3-allyl-3-(1-(2-(1-(5-(...)
Show SMILES COC(=O)c1ccc(CNC(=O)N(CC=C)C2CCN(CCC3(CCN(CC3)C(=O)c3cc(c(F)cc3Cl)S(=O)(=O)NC(C)(C)C)c3cccc(F)c3)CC2)cc1
Show InChI InChI=1S/C42H52ClF2N5O6S/c1-6-19-50(40(53)46-28-29-10-12-30(13-11-29)39(52)56-5)33-14-20-48(21-15-33)22-16-42(31-8-7-9-32(44)25-31)17-23-49(24-18-42)38(51)34-26-37(36(45)27-35(34)43)57(54,55)47-41(2,3)4/h6-13,25-27,33,47H,1,14-24,28H2,2-5H3,(H,46,53)
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n/an/a 26n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331640
PNG
(4-(trifluoromethoxy)benzyl allyl(1-(2-(1-(5-(N-ter...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)OCc3ccc(OC(F)(F)F)cc3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H48ClF5N4O6S/c1-5-18-51(38(53)56-27-28-9-11-32(12-10-28)57-41(45,46)47)31-13-19-49(20-14-31)21-15-40(29-7-6-8-30(43)24-29)16-22-50(23-17-40)37(52)33-25-36(35(44)26-34(33)42)58(54,55)48-39(2,3)4/h5-12,24-26,31,48H,1,13-23,27H2,2-4H3
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n/an/a 27n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331643
PNG
(5-(4-(2-(4-(1-allyl-3-(4-fluorophenyl)ureido)piper...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Nc3ccc(F)cc3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C39H47ClF3N5O4S/c1-5-18-48(37(50)44-30-11-9-28(41)10-12-30)31-13-19-46(20-14-31)21-15-39(27-7-6-8-29(42)24-27)16-22-47(23-17-39)36(49)32-25-35(34(43)26-33(32)40)53(51,52)45-38(2,3)4/h5-12,24-26,31,45H,1,13-23H2,2-4H3,(H,44,50)
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n/an/a 34n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331647
PNG
(5-(4-(2-(4-(1-allyl-3-(4-(methylsulfonyl)phenyl)ur...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Nc3ccc(cc3)S(C)(=O)=O)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C40H50ClF2N5O6S2/c1-6-19-48(38(50)44-30-10-12-32(13-11-30)55(5,51)52)31-14-20-46(21-15-31)22-16-40(28-8-7-9-29(42)25-28)17-23-47(24-18-40)37(49)33-26-36(35(43)27-34(33)41)56(53,54)45-39(2,3)4/h6-13,25-27,31,45H,1,14-24H2,2-5H3,(H,44,50)
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n/an/a 35n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331661
PNG
(4-(trifluoromethyl)benzyl allyl(1-(2-(1-(5-(N-tert...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)OCc3ccc(cc3)C(F)(F)F)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H48ClF5N4O5S/c1-5-18-51(38(53)56-27-28-9-11-29(12-10-28)41(45,46)47)32-13-19-49(20-14-32)21-15-40(30-7-6-8-31(43)24-30)16-22-50(23-17-40)37(52)33-25-36(35(44)26-34(33)42)57(54,55)48-39(2,3)4/h5-12,24-26,32,48H,1,13-23,27H2,2-4H3
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331663
PNG
(CHEMBL1288875 | methyl 4-((allyl(1-(2-(1-(5-(N-ter...)
Show SMILES COC(=O)c1ccc(COC(=O)N(CC=C)C2CCN(CCC3(CCN(CC3)C(=O)c3cc(c(F)cc3Cl)S(=O)(=O)NC(C)(C)C)c3cccc(F)c3)CC2)cc1
Show InChI InChI=1S/C42H51ClF2N4O7S/c1-6-19-49(40(52)56-28-29-10-12-30(13-11-29)39(51)55-5)33-14-20-47(21-15-33)22-16-42(31-8-7-9-32(44)25-31)17-23-48(24-18-42)38(50)34-26-37(36(45)27-35(34)43)57(53,54)46-41(2,3)4/h6-13,25-27,33,46H,1,14-24,28H2,2-5H3
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n/an/a 41n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331642
PNG
(5-(4-(2-(4-(1-allyl-3-(4-(trifluoromethyl)benzyl)u...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)NCc3ccc(cc3)C(F)(F)F)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H49ClF5N5O4S/c1-5-18-52(38(54)48-27-28-9-11-29(12-10-28)41(45,46)47)32-13-19-50(20-14-32)21-15-40(30-7-6-8-31(43)24-30)16-22-51(23-17-40)37(53)33-25-36(35(44)26-34(33)42)57(55,56)49-39(2,3)4/h5-12,24-26,32,49H,1,13-23,27H2,2-4H3,(H,48,54)
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n/an/a 42n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331644
PNG
(5-(4-(2-(4-(1-allyl-3-(4-fluorobenzyl)ureido)piper...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)NCc3ccc(F)cc3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C40H49ClF3N5O4S/c1-5-18-49(38(51)45-27-28-9-11-30(42)12-10-28)32-13-19-47(20-14-32)21-15-40(29-7-6-8-31(43)24-29)16-22-48(23-17-40)37(50)33-25-36(35(44)26-34(33)41)54(52,53)46-39(2,3)4/h5-12,24-26,32,46H,1,13-23,27H2,2-4H3,(H,45,51)
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n/an/a 46n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331652
PNG
(CHEMBL1288918 | N-allyl-N-(1-(2-(1-(5-(N-tert-buty...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Cc3ccc(F)cc3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C40H48ClF3N4O4S/c1-5-18-48(37(49)24-28-9-11-30(42)12-10-28)32-13-19-46(20-14-32)21-15-40(29-7-6-8-31(43)25-29)16-22-47(23-17-40)38(50)33-26-36(35(44)27-34(33)41)53(51,52)45-39(2,3)4/h5-12,25-27,32,45H,1,13-24H2,2-4H3
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n/an/a 52n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331651
PNG
(CHEMBL1288917 | N-allyl-N-(1-(2-(1-(5-(N-tert-buty...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Cc3ccc(cc3)C(F)(F)F)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H48ClF5N4O4S/c1-5-18-51(37(52)24-28-9-11-29(12-10-28)41(45,46)47)32-13-19-49(20-14-32)21-15-40(30-7-6-8-31(43)25-30)16-22-50(23-17-40)38(53)33-26-36(35(44)27-34(33)42)56(54,55)48-39(2,3)4/h5-12,25-27,32,48H,1,13-24H2,2-4H3
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n/an/a 53n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331650
PNG
(4-(3-allyl-3-(1-(2-(1-(5-(N-tert-butylsulfamoyl)-2...)
Show SMILES CC(=O)Oc1ccc(NC(=O)N(CC=C)C2CCN(CCC3(CCN(CC3)C(=O)c3cc(c(F)cc3Cl)S(=O)(=O)NC(C)(C)C)c3cccc(F)c3)CC2)cc1
Show InChI InChI=1S/C41H50ClF2N5O6S/c1-6-19-49(39(52)45-31-10-12-33(13-11-31)55-28(2)50)32-14-20-47(21-15-32)22-16-41(29-8-7-9-30(43)25-29)17-23-48(24-18-41)38(51)34-26-37(36(44)27-35(34)42)56(53,54)46-40(3,4)5/h6-13,25-27,32,46H,1,14-24H2,2-5H3,(H,45,52)
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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331641
PNG
(5-(4-(2-(4-(1-allyl-3-(4-(trifluoromethyl)phenyl)u...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Nc3ccc(cc3)C(F)(F)F)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C40H47ClF5N5O4S/c1-5-18-51(37(53)47-30-11-9-27(10-12-30)40(44,45)46)31-13-19-49(20-14-31)21-15-39(28-7-6-8-29(42)24-28)16-22-50(23-17-39)36(52)32-25-35(34(43)26-33(32)41)56(54,55)48-38(2,3)4/h5-12,24-26,31,48H,1,13-23H2,2-4H3,(H,47,53)
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n/an/a 64n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331653
PNG
(CHEMBL1288919 | N-allyl-N-(1-(2-(1-(5-(N-tert-buty...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Cc3ccc(cc3)S(C)(=O)=O)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H51ClF2N4O6S2/c1-6-19-48(38(49)25-29-10-12-33(13-11-29)55(5,51)52)32-14-20-46(21-15-32)22-16-41(30-8-7-9-31(43)26-30)17-23-47(24-18-41)39(50)34-27-37(36(44)28-35(34)42)56(53,54)45-40(2,3)4/h6-13,26-28,32,45H,1,14-25H2,2-5H3
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n/an/a 65n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331654
PNG
(CHEMBL1288920 | N-allyl-N-(1-(2-(1-(5-(N-tert-buty...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Cc3ccc(OC(F)(F)F)cc3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H48ClF5N4O5S/c1-5-18-51(37(52)24-28-9-11-32(12-10-28)56-41(45,46)47)31-13-19-49(20-14-31)21-15-40(29-7-6-8-30(43)25-29)16-22-50(23-17-40)38(53)33-26-36(35(44)27-34(33)42)57(54,55)48-39(2,3)4/h5-12,25-27,31,48H,1,13-24H2,2-4H3
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n/an/a 87n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331648
PNG
(CHEMBL1288914 | methyl 4-((3-allyl-3-(1-(2-(1-(5-(...)
Show SMILES COC(=O)c1ccc(CNC(=O)N(CC=C)C2CCN(CCC3(CCN(CC3)C(=O)c3cc(c(F)cc3Cl)S(=O)(=O)NC(C)(C)C)c3cccc(F)c3)CC2)cc1
Show InChI InChI=1S/C42H52ClF2N5O6S/c1-6-19-50(40(53)46-28-29-10-12-30(13-11-29)39(52)56-5)33-14-20-48(21-15-33)22-16-42(31-8-7-9-32(44)25-31)17-23-49(24-18-42)38(51)34-26-37(36(45)27-35(34)43)57(54,55)47-41(2,3)4/h6-13,25-27,33,47H,1,14-24,28H2,2-5H3,(H,46,53)
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n/an/a 146n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331657
PNG
(CHEMBL1288923 | N-allyl-N-(1-(2-(1-(2-chloro-4-flu...)
Show SMILES CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)CCc3ccc(cc3)C#N)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C39H44ClF2N5O4S/c1-3-18-47(37(48)12-11-28-7-9-29(27-43)10-8-28)32-13-19-45(20-14-32)21-15-39(30-5-4-6-31(41)24-30)16-22-46(23-17-39)38(49)33-25-36(52(50,51)44-2)35(42)26-34(33)40/h3-10,24-26,32,44H,1,11-23H2,2H3
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n/an/a 150n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331655
PNG
(4-(2-(allyl(1-(2-(1-(5-(N-tert-butylsulfamoyl)-2-c...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Cc3ccc(cc3)C(N)=O)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H50ClF2N5O5S/c1-5-18-49(37(50)24-28-9-11-29(12-10-28)38(45)51)32-13-19-47(20-14-32)21-15-41(30-7-6-8-31(43)25-30)16-22-48(23-17-41)39(52)33-26-36(35(44)27-34(33)42)55(53,54)46-40(2,3)4/h5-12,25-27,32,46H,1,13-24H2,2-4H3,(H2,45,51)
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n/an/a 210n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331656
PNG
(CHEMBL1288922 | N-allyl-N-(1-(2-(1-(2-chloro-4-flu...)
Show SMILES CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)CCc3ccc(OC(F)(F)F)cc3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C39H44ClF5N4O5S/c1-3-18-49(36(50)12-9-27-7-10-31(11-8-27)54-39(43,44)45)30-13-19-47(20-14-30)21-15-38(28-5-4-6-29(41)24-28)16-22-48(23-17-38)37(51)32-25-35(55(52,53)46-2)34(42)26-33(32)40/h3-8,10-11,24-26,30,46H,1,9,12-23H2,2H3
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n/an/a 420n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331649
PNG
(4-((3-allyl-3-(1-(2-(1-(5-(N-tert-butylsulfamoyl)-...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)NCc3ccc(cc3)C(N)=O)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H51ClF2N6O5S/c1-5-18-50(39(53)46-27-28-9-11-29(12-10-28)37(45)51)32-13-19-48(20-14-32)21-15-41(30-7-6-8-31(43)24-30)16-22-49(23-17-41)38(52)33-25-36(35(44)26-34(33)42)56(54,55)47-40(2,3)4/h5-12,24-26,32,47H,1,13-23,27H2,2-4H3,(H2,45,51)(H,46,53)
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n/an/a 3.10E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%