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Compile Data Set for Download or QSAR

Found 168 hits with Last Name = 'peckham' 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
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50418490
PNG
(CHEMBL1784385)
Show SMILES Cc1nc2ccccc2n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCC1(CCN(CC1)C(=O)C(C)(C)C)c1ccccc1 |r,THB:18:17:11.10.16:13.14|
Show InChI InChI=1S/C33H44N4O/c1-24-34-29-12-8-9-13-30(29)37(24)28-22-26-14-15-27(23-28)36(26)21-18-33(25-10-6-5-7-11-25)16-19-35(20-17-33)31(38)32(2,3)4/h5-13,26-28H,14-23H2,1-4H3/t26-,27+,28+
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n/an/a 0.355n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting

J Med Chem 54: 3756-67 (2011)


Article DOI: 10.1021/jm200279v
BindingDB Entry DOI: 10.7270/Q26111K7
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 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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8686
PNG
(4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(N)cc3)ncnc12 |w:13.13|
Show InChI InChI=1S/C19H17N7O/c1-27-16-4-2-3-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-5-7-14(20)8-6-13/h2-9,11-12H,10,20H2,1H3
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n/an/a 2.51n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8688
PNG
((1E)-1-[(4-methanesulfonylphenyl)methylidene]-2-[1...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(cc3)S(C)(=O)=O)ncnc12 |w:13.13|
Show InChI InChI=1S/C20H18N6O3S/c1-29-16-5-3-4-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-6-8-17(9-7-14)30(2,27)28/h3-10,12-13H,11H2,1-2H3
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n/an/a 2.51n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8674
PNG
(4-{4-[(2E)-2-(pyridin-4-ylmethylidene)hydrazin-1-y...)
Show SMILES C(N=Nc1ncnc2n(ncc12)-c1ccncc1)c1ccncc1 |w:2.2|
Show InChI InChI=1S/C16H12N8/c1-5-17-6-2-12(1)9-21-23-15-14-10-22-24(16(14)20-11-19-15)13-3-7-18-8-4-13/h1-8,10-11H,9H2
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n/an/a 3.16n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8695
PNG
(ethyl({4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo...)
Show SMILES CCNCc1ccc(CN=Nc2ncnc3n(ncc23)-c2cccc(OC)c2)cc1 |w:10.10|
Show InChI InChI=1S/C22H23N7O/c1-3-23-12-16-7-9-17(10-8-16)13-26-28-21-20-14-27-29(22(20)25-15-24-21)18-5-4-6-19(11-18)30-2/h4-11,14-15,23H,3,12-13H2,1-2H3
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n/an/a 3.98n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8687
PNG
((1E)-1-[(3-methanesulfonylphenyl)methylidene]-2-[1...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3cccc(c3)S(C)(=O)=O)ncnc12 |w:13.13|
Show InChI InChI=1S/C20H18N6O3S/c1-29-16-7-4-6-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-5-3-8-17(9-14)30(2,27)28/h3-10,12-13H,11H2,1-2H3
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n/an/a 3.98n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
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))		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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8698
PNG
(3-(dimethylamino)-N-{4-[(1E)-{2-[1-(3-methoxypheny...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(NC(=O)CCN(C)C)cc3)ncnc12 |w:13.13|
Show InChI InChI=1S/C24H26N8O2/c1-31(2)12-11-22(33)29-18-9-7-17(8-10-18)14-27-30-23-21-15-28-32(24(21)26-16-25-23)19-5-4-6-20(13-19)34-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,29,33)
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50418505
PNG
(CHEMBL1784481)
Show SMILES Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(CCN(CC1)C(=O)c1cccc(Cl)c1)c1ccccc1
Show InChI InChI=1S/C35H39ClN4O/c1-25-37-32-12-5-6-13-33(32)40(25)31-23-29-14-15-30(24-31)39(29)21-18-35(27-9-3-2-4-10-27)16-19-38(20-17-35)34(41)26-8-7-11-28(36)22-26/h2-13,22,29-31H,14-21,23-24H2,1H3
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting

J Med Chem 54: 3756-67 (2011)


Article DOI: 10.1021/jm200279v
BindingDB Entry DOI: 10.7270/Q26111K7
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8694
PNG
(({4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(CN(C)C)cc3)ncnc12 |w:13.13|
Show InChI InChI=1S/C22H23N7O/c1-28(2)14-17-9-7-16(8-10-17)12-25-27-21-20-13-26-29(22(20)24-15-23-21)18-5-4-6-19(11-18)30-3/h4-11,13,15H,12,14H2,1-3H3
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8692
PNG
((2-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(OCCN(C)C)cc3)ncnc12 |w:13.13|
Show InChI InChI=1S/C23H25N7O2/c1-29(2)11-12-32-19-9-7-17(8-10-19)14-26-28-22-21-15-27-30(23(21)25-16-24-22)18-5-4-6-20(13-18)31-3/h4-10,13,15-16H,11-12,14H2,1-3H3
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n/an/a 6.31n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8704
PNG
(N-(2-methanesulfonylethyl)-4-[(1E)-{2-[1-(3-methox...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(cc3)C(=O)NCCS(C)(=O)=O)ncnc12 |w:13.13|
Show InChI InChI=1S/C23H23N7O4S/c1-34-19-5-3-4-18(12-19)30-22-20(14-28-30)21(25-15-26-22)29-27-13-16-6-8-17(9-7-16)23(31)24-10-11-35(2,32)33/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,31)
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8682
PNG
((1E)-1-[(3-fluorophenyl)methylidene]-2-[1-(3-metho...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3cccc(F)c3)ncnc12 |w:13.13|
Show InChI InChI=1S/C19H15FN6O/c1-27-16-7-3-6-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-4-2-5-14(20)8-13/h2-9,11-12H,10H2,1H3
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8683
PNG
((1E)-1-[(4-fluorophenyl)methylidene]-2-[1-(3-metho...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(F)cc3)ncnc12 |w:13.13|
Show InChI InChI=1S/C19H15FN6O/c1-27-16-4-2-3-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-5-7-14(20)8-6-13/h2-9,11-12H,10H2,1H3
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
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))		BDBM50418547
PNG
(CHEMBL1784404)
Show SMILES CCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(CCN(CC1)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H42N4O/c1-2-34-37-32-15-9-10-16-33(32)40(34)31-25-29-17-18-30(26-31)39(29)24-21-36(28-13-7-4-8-14-28)19-22-38(23-20-36)35(41)27-11-5-3-6-12-27/h3-16,29-31H,2,17-26H2,1H3
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n/an/a 8.91n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting

J Med Chem 54: 3756-67 (2011)


Article DOI: 10.1021/jm200279v
BindingDB Entry DOI: 10.7270/Q26111K7
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8708
PNG
(4-[(1E)-{2-[1-(3-methoxyphenyl)-3-propyl-1H-pyrazo...)
Show SMILES CCCc1nn(-c2cccc(OC)c2)c2ncnc(N=NCc3ccncc3)c12 |w:19.19|
Show InChI InChI=1S/C21H21N7O/c1-3-5-18-19-20(26-25-13-15-8-10-22-11-9-15)23-14-24-21(19)28(27-18)16-6-4-7-17(12-16)29-2/h4,6-12,14H,3,5,13H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8706
PNG
(4-[(1E)-{2-[1-(3-methoxyphenyl)-3-methyl-1H-pyrazo...)
Show SMILES COc1cccc(c1)-n1nc(C)c2c(N=NCc3ccncc3)ncnc12 |w:14.14|
Show InChI InChI=1S/C19H17N7O/c1-13-17-18(24-23-11-14-6-8-20-9-7-14)21-12-22-19(17)26(25-13)15-4-3-5-16(10-15)27-2/h3-10,12H,11H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8705
PNG
(N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methox...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(cc3)S(=O)(=O)NCCN(C)C)ncnc12 |w:13.13|
Show InChI InChI=1S/C23H26N8O3S/c1-30(2)12-11-28-35(32,33)20-9-7-17(8-10-20)14-26-29-22-21-15-27-31(23(21)25-16-24-22)18-5-4-6-19(13-18)34-3/h4-10,13,15-16,28H,11-12,14H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8685
PNG
(3-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3cccc(N)c3)ncnc12 |w:13.13|
Show InChI InChI=1S/C19H17N7O/c1-27-16-7-3-6-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-4-2-5-14(20)8-13/h2-9,11-12H,10,20H2,1H3
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8677
PNG
((2E)-1-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyri...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccccc3)ncnc12 |w:13.13|
Show InChI InChI=1S/C19H16N6O/c1-26-16-9-5-8-15(10-16)25-19-17(12-23-25)18(20-13-21-19)24-22-11-14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50418499
PNG
(CHEMBL1784400)
Show SMILES Cc1nc2cc(F)ccc2n1C1CC2CCC(C1)N2CCC1(CCN(CC1)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C35H39FN4O/c1-25-37-32-22-28(36)12-15-33(32)40(25)31-23-29-13-14-30(24-31)39(29)21-18-35(27-10-6-3-7-11-27)16-19-38(20-17-35)34(41)26-8-4-2-5-9-26/h2-12,15,22,29-31H,13-14,16-21,23-24H2,1H3
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting

J Med Chem 54: 3756-67 (2011)


Article DOI: 10.1021/jm200279v
BindingDB Entry DOI: 10.7270/Q26111K7
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8689
PNG
(4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(O)cc3)ncnc12 |w:13.13|
Show InChI InChI=1S/C19H16N6O2/c1-27-16-4-2-3-14(9-16)25-19-17(11-23-25)18(20-12-21-19)24-22-10-13-5-7-15(26)8-6-13/h2-9,11-12,26H,10H2,1H3
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n/an/a 12.6n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8707
PNG
(4-[(1E)-{2-[3-ethyl-1-(3-methoxyphenyl)-1H-pyrazol...)
Show SMILES CCc1nn(-c2cccc(OC)c2)c2ncnc(N=NCc3ccncc3)c12 |w:18.18|
Show InChI InChI=1S/C20H19N7O/c1-3-17-18-19(25-24-12-14-7-9-21-10-8-14)22-13-23-20(18)27(26-17)15-5-4-6-16(11-15)28-2/h4-11,13H,3,12H2,1-2H3
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n/an/a 12.6n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8696
PNG
(N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(NC(C)=O)cc3)ncnc12 |w:13.13|
Show InChI InChI=1S/C21H19N7O2/c1-14(29)26-16-8-6-15(7-9-16)11-24-27-20-19-12-25-28(21(19)23-13-22-20)17-4-3-5-18(10-17)30-2/h3-10,12-13H,11H2,1-2H3,(H,26,29)
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n/an/a 12.6n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
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))		BDBM50418489
PNG
(CHEMBL1784384)
Show SMILES Cc1nc2ccccc2n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCC1(CCN(CC1)C(=O)c1ccccc1)c1ccccc1 |r,THB:18:17:11.10.16:13.14|
Show InChI InChI=1S/C35H40N4O/c1-26-36-32-14-8-9-15-33(32)39(26)31-24-29-16-17-30(25-31)38(29)23-20-35(28-12-6-3-7-13-28)18-21-37(22-19-35)34(40)27-10-4-2-5-11-27/h2-15,29-31H,16-25H2,1H3/t29-,30+,31+
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting

J Med Chem 54: 3756-67 (2011)


Article DOI: 10.1021/jm200279v
BindingDB Entry DOI: 10.7270/Q26111K7
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8684
PNG
((1E)-1-[(3,4-difluorophenyl)methylidene]-2-[1-(3-m...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(F)c(F)c3)ncnc12 |w:13.13|
Show InChI InChI=1S/C19H14F2N6O/c1-28-14-4-2-3-13(8-14)27-19-15(10-25-27)18(22-11-23-19)26-24-9-12-5-6-16(20)17(21)7-12/h2-8,10-11H,9H2,1H3
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50418541
PNG
(CHEMBL1784479)
Show SMILES Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(CCN(CC1)C(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
Show InChI InChI=1S/C35H38Cl2N4O/c1-24-38-32-9-5-6-10-33(32)41(24)29-22-27-12-13-28(23-29)40(27)20-17-35(26-7-3-2-4-8-26)15-18-39(19-16-35)34(42)25-11-14-30(36)31(37)21-25/h2-11,14,21,27-29H,12-13,15-20,22-23H2,1H3
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting

J Med Chem 54: 3756-67 (2011)


Article DOI: 10.1021/jm200279v
BindingDB Entry DOI: 10.7270/Q26111K7
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8701
PNG
(4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(cc3)C#N)ncnc12 |w:13.13|
Show InChI InChI=1S/C20H15N7O/c1-28-17-4-2-3-16(9-17)27-20-18(12-25-27)19(22-13-23-20)26-24-11-15-7-5-14(10-21)6-8-15/h2-9,12-13H,11H2,1H3
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8703
PNG
(N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methox...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(cc3)C(=O)NCCN(C)C)ncnc12 |w:13.13|
Show InChI InChI=1S/C24H26N8O2/c1-31(2)12-11-25-24(33)18-9-7-17(8-10-18)14-28-30-22-21-15-29-32(23(21)27-16-26-22)19-5-4-6-20(13-19)34-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,25,33)
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8697
PNG
(N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4...)
Show SMILES COc1cccc(c1)-n1ncc2c(N=NCc3ccc(NS(C)(=O)=O)cc3)ncnc12 |w:13.13|
Show InChI InChI=1S/C20H19N7O3S/c1-30-17-5-3-4-16(10-17)27-20-18(12-24-27)19(21-13-22-20)25-23-11-14-6-8-15(9-7-14)26-31(2,28)29/h3-10,12-13,26H,11H2,1-2H3
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-33P] ATP. Af...

Bioorg Med Chem Lett 14: 2121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.036
BindingDB Entry DOI: 10.7270/Q2NV9GF5
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))		BDBM50418548
PNG
(CHEMBL1784483)
Show SMILES COc1cccc(c1)C(=O)N1CCC(CCN2C3CCC2CC(C3)n2c(C)nc3ccccc23)(CC1)c1ccccc1
Show InChI InChI=1S/C36H42N4O2/c1-26-37-33-13-6-7-14-34(33)40(26)31-24-29-15-16-30(25-31)39(29)22-19-36(28-10-4-3-5-11-28)17-20-38(21-18-36)35(41)27-9-8-12-32(23-27)42-2/h3-14,23,29-31H,15-22,24-25H2,1-2H3
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n/an/a 17.8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting

J Med Chem 54: 3756-67 (2011)


Article DOI: 10.1021/jm200279v
BindingDB Entry DOI: 10.7270/Q26111K7
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))		BDBM50418500
PNG
(CHEMBL1784401)
Show SMILES Cc1nc2cccnc2n1C1CC2CCC(C1)N2CCC1(CCN(CC1)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C34H39N5O/c1-25-36-31-13-8-19-35-32(31)39(25)30-23-28-14-15-29(24-30)38(28)22-18-34(27-11-6-3-7-12-27)16-20-37(21-17-34)33(40)26-9-4-2-5-10-26/h2-13,19,28-30H,14-18,20-24H2,1H3
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n/an/a 19.9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting

J Med Chem 54: 3756-67 (2011)


Article DOI: 10.1021/jm200279v
BindingDB Entry DOI: 10.7270/Q26111K7
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
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