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Compile Data Set for Download or QSAR

Found 266 hits with Last Name = 'fozard' and Initial = 'jr'   
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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25771
PNG
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)
Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
Show InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
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0.390n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50421329
PNG
(CHEMBL2088201)
Show SMILES CCc1cc2CC(C)(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C25H30N2O3/c1-4-15-10-17-12-25(3,13-18(17)11-16(15)5-2)26-14-22(29)19-6-8-21(28)24-20(19)7-9-23(30)27-24/h6-11,22,26,28-29H,4-5,12-14H2,1-3H3,(H,27,30)/t22-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta2-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50421329
PNG
(CHEMBL2088201)
Show SMILES CCc1cc2CC(C)(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C25H30N2O3/c1-4-15-10-17-12-25(3,13-18(17)11-16(15)5-2)26-14-22(29)19-6-8-21(28)24-20(19)7-9-23(30)27-24/h6-11,22,26,28-29H,4-5,12-14H2,1-3H3,(H,27,30)/t22-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta1-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50150766
PNG
((2R,3R,4S,5R)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
Show InChI InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318156
PNG
(CHEMBL1094785 | carmoterol)
Show SMILES COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
Show InChI InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1
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3.20n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50128690
PNG
(4-Hydroxy-7-{2-[2-(3-phenethyloxy-propane-1-sulfon...)
Show SMILES Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2ccccc2)c2sc(=O)[nH]c12
Show InChI InChI=1S/C22H28N2O5S2/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-11-23-12-16-31(27,28)15-4-13-29-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)
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4n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta2-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309479
PNG
(CHEMBL591423 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(C)cn3)nc12
Show InChI InChI=1S/C33H39N9O3/c1-3-27(43)38-25-16-26(30(45)29(25)44)42-20-37-28-31(39-33(40-32(28)42)34-15-14-23-18-41(2)19-36-23)35-17-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-20,24-26,29-30,44-45H,3,14-17H2,1-2H3,(H,38,43)(H2,34,35,39,40)/t25-,26+,29+,30-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309478
PNG
(CHEMBL601514 | N-((2S,3S,4R,5R)-5-(2-(2-(1H-imidaz...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cnc[nH]3)nc12
Show InChI InChI=1S/C32H37N9O3/c1-2-26(42)38-24-15-25(29(44)28(24)43)41-19-37-27-30(39-32(40-31(27)41)34-14-13-22-16-33-18-36-22)35-17-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,16,18-19,23-25,28-29,43-44H,2,13-15,17H2,1H3,(H,33,36)(H,38,42)(H2,34,35,39,40)/t24-,25+,28+,29-/m0/s1
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5.20n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309480
PNG
(CHEMBL591356 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(CC)cn3)nc12
Show InChI InChI=1S/C34H41N9O3/c1-3-28(44)39-26-17-27(31(46)30(26)45)43-21-38-29-32(36-18-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23)40-34(41-33(29)43)35-16-15-24-19-42(4-2)20-37-24/h5-14,19-21,25-27,30-31,45-46H,3-4,15-18H2,1-2H3,(H,39,44)(H2,35,36,40,41)/t26-,27+,30+,31-/m0/s1
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5.20n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309481
PNG
(CHEMBL592541 | N-((2S,3S,4R,5R)-5-(2-(2-(1-ethyl-1...)
Show SMILES CCC(CC)Nc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C25H39N9O3/c1-5-15(6-2)29-23-20-24(32-25(31-23)26-10-9-16-12-33(8-4)13-27-16)34(14-28-20)18-11-17(21(36)22(18)37)30-19(35)7-3/h12-15,17-18,21-22,36-37H,5-11H2,1-4H3,(H,30,35)(H2,26,29,31,32)/t17-,18+,21+,22-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309494
PNG
((1R,2S,3R,5S)-3-(2-(2-(1-ethyl-1H-imidazol-4-yl)et...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CO)cn1
Show InChI InChI=1S/C27H40N10O3/c1-4-17(5-2)10-29-25-22-26(34-27(33-25)28-8-7-19-13-35(6-3)15-30-19)36(16-31-22)20-9-21(24(40)23(20)39)37-12-18(14-38)11-32-37/h11-13,15-17,20-21,23-24,38-40H,4-10,14H2,1-3H3,(H2,28,29,33,34)/t20-,21+,23+,24-/m1/s1
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5.40n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309487
PNG
(CHEMBL601515 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1
Show InChI InChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/m0/s1
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7.90n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309482
PNG
(CHEMBL592540 | N-((2S,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES CCC(CC)Nc1nc(NCCc2cn(cn2)C(C)C)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C26H41N9O3/c1-6-16(7-2)30-24-21-25(33-26(32-24)27-10-9-17-12-34(13-28-17)15(4)5)35(14-29-21)19-11-18(22(37)23(19)38)31-20(36)8-3/h12-16,18-19,22-23,37-38H,6-11H2,1-5H3,(H,31,36)(H2,27,30,32,33)/t18-,19+,22+,23-/m0/s1
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8n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50166735
PNG
(3-[5-(2-Methyl-imidazol-1-yl)-2-(pyrazin-2-ylamino...)
Show SMILES Cc1nccn1-c1sc(Nc2cccc(C)n2)nc1-c1cccc(c1)C#N
Show InChI InChI=1S/C20H16N6S/c1-13-5-3-8-17(23-13)24-20-25-18(16-7-4-6-15(11-16)12-21)19(27-20)26-10-9-22-14(26)2/h3-11H,1-2H3,(H,23,24,25)
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10n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of luciferase production elicited by NECA by compound in CHO cells transfected with human adenosine A2b receptor and a luciferase expressi...


Bioorg Med Chem Lett 15: 3081-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.021
BindingDB Entry DOI: 10.7270/Q2X63NQG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309486
PNG
(CHEMBL589348 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CC5)[C@@H](O)[C@H]4O)c3n2)c1
Show InChI InChI=1S/C36H43N9O3/c1-22(2)44-19-26(39-20-44)15-16-37-36-42-33(38-18-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24)30-34(43-36)45(21-40-30)29-17-28(31(46)32(29)47)41-35(48)25-13-14-25/h3-12,19-22,25,27-29,31-32,46-47H,13-18H2,1-2H3,(H,41,48)(H2,37,38,42,43)/t28-,29+,31+,32-/m0/s1
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16n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318159
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-diethylindan-2-y...)
Show SMILES CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
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PubMed
16n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta2-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309496
PNG
(CHEMBL591999 | N-((1S,2R,3S,4R)-4-(6-amino-2-(hex-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C19H26N6O3/c1-3-5-6-7-8-13-23-18(20)15-19(24-13)25(10-21-15)12-9-11(16(27)17(12)28)22-14(26)4-2/h10-12,16-17,27-28H,3-6,9H2,1-2H3,(H,22,26)(H2,20,23,24)/t11-,12+,16+,17-/m0/s1
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18n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50421327
PNG
(CHEMBL2088199)
Show SMILES CCCCc1ccc2CC(Cc2c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C24H28N2O3/c1-2-3-4-15-5-6-16-12-18(13-17(16)11-15)25-14-22(28)19-7-9-21(27)24-20(19)8-10-23(29)26-24/h5-11,18,22,25,27-28H,2-4,12-14H2,1H3,(H,26,29)/t18?,22-/m0/s1
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19n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta2-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50166742
PNG
(3-[2-(3-Methyl-pyridin-2-ylamino)-5-[1,2,4]triazol...)
Show SMILES Cc1cccc(Nc2nc(c(s2)-n2cncn2)-c2cccc(c2)C#N)n1
Show InChI InChI=1S/C18H13N7S/c1-12-4-2-7-15(22-12)23-18-24-16(14-6-3-5-13(8-14)9-19)17(26-18)25-11-20-10-21-25/h2-8,10-11H,1H3,(H,22,23,24)
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20n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of luciferase production elicited by NECA by compound in CHO cells transfected with human adenosine A2b receptor and a luciferase expressi...


Bioorg Med Chem Lett 15: 3081-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.021
BindingDB Entry DOI: 10.7270/Q2X63NQG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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21n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50151720
PNG
(ARFORMOTEROL TARTRATE | CHEMBL1363 | CHEMBL605993 ...)
Show SMILES COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
Show InChI InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1
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23n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50166739
PNG
(3-[2-(Pyridin-2-ylamino)-5-[1,2,4]triazol-1-yl-thi...)
Show SMILES N#Cc1cccc(c1)-c1nc(Nc2ccccn2)sc1-n1cncn1
Show InChI InChI=1S/C17H11N7S/c18-9-12-4-3-5-13(8-12)15-16(24-11-19-10-21-24)25-17(23-15)22-14-6-1-2-7-20-14/h1-8,10-11H,(H,20,22,23)
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24n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells


Bioorg Med Chem Lett 15: 3081-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.021
BindingDB Entry DOI: 10.7270/Q2X63NQG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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25n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309484
PNG
(CHEMBL590484 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)C(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(cn3)C(C)C)nc12
Show InChI InChI=1S/C36H45N9O3/c1-22(2)35(48)41-28-17-29(32(47)31(28)46)45-21-40-30-33(38-18-27(24-11-7-5-8-12-24)25-13-9-6-10-14-25)42-36(43-34(30)45)37-16-15-26-19-44(20-39-26)23(3)4/h5-14,19-23,27-29,31-32,46-47H,15-18H2,1-4H3,(H,41,48)(H2,37,38,42,43)/t28-,29+,31+,32-/m0/s1
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27n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309493
PNG
((2R,3R,4S,5S)-2-(2-(2-(1-ethyl-1H-imidazol-4-yl)et...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CC)cn1
Show InChI InChI=1S/C28H42N10O2/c1-5-18(6-2)12-30-26-23-27(35-28(34-26)29-10-9-20-15-36(8-4)16-31-20)37(17-32-23)21-11-22(25(40)24(21)39)38-14-19(7-3)13-33-38/h13-18,21-22,24-25,39-40H,5-12H2,1-4H3,(H2,29,30,34,35)/t21-,22+,24+,25-/m1/s1
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34n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50166742
PNG
(3-[2-(3-Methyl-pyridin-2-ylamino)-5-[1,2,4]triazol...)
Show SMILES Cc1cccc(Nc2nc(c(s2)-n2cncn2)-c2cccc(c2)C#N)n1
Show InChI InChI=1S/C18H13N7S/c1-12-4-2-7-15(22-12)23-18-24-16(14-6-3-5-13(8-14)9-19)17(26-18)25-11-20-10-21-25/h2-8,10-11H,1H3,(H,22,23,24)
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37n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells


Bioorg Med Chem Lett 15: 3081-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.021
BindingDB Entry DOI: 10.7270/Q2X63NQG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309492
PNG
((2R,3R,4S,5S)-2-(6-(2,2-diphenylethylamino)-2-(2-(...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@@H]([C@@H](O)[C@H]4O)n4nnnc4C)c3n2)c1
Show InChI InChI=1S/C34H40N12O2/c1-21(2)44-18-25(37-19-44)14-15-35-34-39-32(36-17-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24)29-33(40-34)45(20-38-29)27-16-28(31(48)30(27)47)46-22(3)41-42-43-46/h4-13,18-21,26-28,30-31,47-48H,14-17H2,1-3H3,(H2,35,36,39,40)/t27-,28+,30+,31-/m1/s1
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38n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309483
PNG
(CHEMBL590718 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(cn3)C(C)C)nc12
Show InChI InChI=1S/C36H45N9O3/c1-4-11-30(46)41-28-18-29(33(48)32(28)47)45-22-40-31-34(38-19-27(24-12-7-5-8-13-24)25-14-9-6-10-15-25)42-36(43-35(31)45)37-17-16-26-20-44(21-39-26)23(2)3/h5-10,12-15,20-23,27-29,32-33,47-48H,4,11,16-19H2,1-3H3,(H,41,46)(H2,37,38,42,43)/t28-,29+,32+,33-/m0/s1
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39n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50421325
PNG
(CHEMBL2088197)
Show SMILES CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2NC(=O)CCc12
Show InChI InChI=1S/C24H30N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5,7,9-10,18,22,25,27-28H,3-4,6,8,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
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45n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta2-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309495
PNG
((2S,3S,4R,5R)-2-(4-ethyl-1H-1,2,3-triazol-1-yl)-5-...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CC)nn1
Show InChI InChI=1S/C27H41N11O2/c1-5-17(6-2)12-29-25-22-26(33-27(32-25)28-10-9-19-13-36(8-4)15-30-19)37(16-31-22)20-11-21(24(40)23(20)39)38-14-18(7-3)34-35-38/h13-17,20-21,23-24,39-40H,5-12H2,1-4H3,(H2,28,29,32,33)/t20-,21+,23+,24-/m1/s1
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48n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50166739
PNG
(3-[2-(Pyridin-2-ylamino)-5-[1,2,4]triazol-1-yl-thi...)
Show SMILES N#Cc1cccc(c1)-c1nc(Nc2ccccn2)sc1-n1cncn1
Show InChI InChI=1S/C17H11N7S/c18-9-12-4-3-5-13(8-12)15-16(24-11-19-10-21-24)25-17(23-15)22-14-6-1-2-7-20-14/h1-8,10-11H,(H,20,22,23)
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53n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of luciferase production elicited by NECA by compound in CHO cells transfected with human adenosine A2b receptor and a luciferase expressi...


Bioorg Med Chem Lett 15: 3081-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.021
BindingDB Entry DOI: 10.7270/Q2X63NQG
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50166745
PNG
(3-[2-(Pyridin-4-ylamino)-5-[1,2,4]triazol-1-yl-thi...)
Show SMILES N#Cc1cccc(c1)-c1nc(Nc2ccncc2)sc1-n1cncn1
Show InChI InChI=1S/C17H11N7S/c18-9-12-2-1-3-13(8-12)15-16(24-11-20-10-21-24)25-17(23-15)22-14-4-6-19-7-5-14/h1-8,10-11H,(H,19,22,23)
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62n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of luciferase production elicited by NECA by compound in CHO cells transfected with human adenosine A2b receptor and a luciferase expressi...


Bioorg Med Chem Lett 15: 3081-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.021
BindingDB Entry DOI: 10.7270/Q2X63NQG
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318159
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-diethylindan-2-y...)
Show SMILES CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
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76n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50421330
PNG
(CHEMBL2088202)
Show SMILES CCC1=C(CC)CC2=C(CC(C2)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)C1
Show InChI InChI=1S/C24H30N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-8,18,22,25,27-28H,3-4,9-13H2,1-2H3,(H,26,29)/t22-/m0/s1
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77n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta2-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50166737
PNG
(3-[2-(Pyridin-3-ylamino)-5-[1,2,4]triazol-1-yl-thi...)
Show SMILES N#Cc1cccc(c1)-c1nc(Nc2cccnc2)sc1-n1cncn1
Show InChI InChI=1S/C17H11N7S/c18-8-12-3-1-4-13(7-12)15-16(24-11-20-10-21-24)25-17(23-15)22-14-5-2-6-19-9-14/h1-7,9-11H,(H,22,23)
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86n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of luciferase production elicited by NECA by compound in CHO cells transfected with human adenosine A2b receptor and a luciferase expressi...


Bioorg Med Chem Lett 15: 3081-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.021
BindingDB Entry DOI: 10.7270/Q2X63NQG
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50166743
PNG
(3-[5-Imidazol-1-yl-2-(pyridin-3-ylamino)-thiazol-4...)
Show SMILES N#Cc1cccc(c1)-c1nc(Nc2cccnc2)sc1-n1ccnc1
Show InChI InChI=1S/C18H12N6S/c19-10-13-3-1-4-14(9-13)16-17(24-8-7-21-12-24)25-18(23-16)22-15-5-2-6-20-11-15/h1-9,11-12H,(H,22,23)
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92n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of luciferase production elicited by NECA by compound in CHO cells transfected with human adenosine A2b receptor and a luciferase expressi...


Bioorg Med Chem Lett 15: 3081-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.021
BindingDB Entry DOI: 10.7270/Q2X63NQG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309490
PNG
(2-(4-(2-(9-((2R,3R,4S,5S)-3,4-dihydroxy-5-propiona...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(CC(O)=O)cn3)nc12
Show InChI InChI=1S/C34H39N9O5/c1-2-27(44)39-25-15-26(31(48)30(25)47)43-20-38-29-32(36-16-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22)40-34(41-33(29)43)35-14-13-23-17-42(19-37-23)18-28(45)46/h3-12,17,19-20,24-26,30-31,47-48H,2,13-16,18H2,1H3,(H,39,44)(H,45,46)(H2,35,36,40,41)/t25-,26+,30+,31-/m0/s1
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97n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318157
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-di-n-butylindan-...)
Show SMILES CCCCc1cc2CC(Cc2cc1CCCC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C28H36N2O3/c1-3-5-7-18-13-20-15-22(16-21(20)14-19(18)8-6-4-2)29-17-26(32)23-9-11-25(31)28-24(23)10-12-27(33)30-28/h9-14,22,26,29,31-32H,3-8,15-17H2,1-2H3,(H,30,33)/t26-/m0/s1
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112n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318158
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-di-n-propylindan...)
Show SMILES CCCc1cc2CC(Cc2cc1CCC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C26H32N2O3/c1-3-5-16-11-18-13-20(14-19(18)12-17(16)6-4-2)27-15-24(30)21-7-9-23(29)26-22(21)8-10-25(31)28-26/h7-12,20,24,27,29-30H,3-6,13-15H2,1-2H3,(H,28,31)/t24-/m0/s1
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119n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50166743
PNG
(3-[5-Imidazol-1-yl-2-(pyridin-3-ylamino)-thiazol-4...)
Show SMILES N#Cc1cccc(c1)-c1nc(Nc2cccnc2)sc1-n1ccnc1
Show InChI InChI=1S/C18H12N6S/c19-10-13-3-1-4-14(9-13)16-17(24-8-7-21-12-24)25-18(23-16)22-15-5-2-6-20-11-15/h1-9,11-12H,(H,22,23)
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124n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells


Bioorg Med Chem Lett 15: 3081-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.021
BindingDB Entry DOI: 10.7270/Q2X63NQG
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50421330
PNG
(CHEMBL2088202)
Show SMILES CCC1=C(CC)CC2=C(CC(C2)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)C1
Show InChI InChI=1S/C24H30N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-8,18,22,25,27-28H,3-4,9-13H2,1-2H3,(H,26,29)/t22-/m0/s1
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133n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta1-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50166741
PNG
(4-(3-cyanophenyl)-5-(1H-1,2,4-triazol-1-yl)-1,3-th...)
Show SMILES [O-]C(=O)Nc1nc(c(s1)-n1cncn1)-c1cccc(c1)C#N
Show InChI InChI=1S/C13H8N6O2S/c14-5-8-2-1-3-9(4-8)10-11(19-7-15-6-16-19)22-12(17-10)18-13(20)21/h1-4,6-7H,(H,17,18)(H,20,21)/p-1
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134n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells


Bioorg Med Chem Lett 15: 3081-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.021
BindingDB Entry DOI: 10.7270/Q2X63NQG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309491
PNG
((2R,3R,4S,5S)-2-(6-(2,2-diphenylethylamino)-2-(2-(...)
Show SMILES CCc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(CC)cn3)nc12
Show InChI InChI=1S/C36H42N10O2/c1-3-24-18-41-46(20-24)30-17-29(32(47)33(30)48)45-23-40-31-34(38-19-28(25-11-7-5-8-12-25)26-13-9-6-10-14-26)42-36(43-35(31)45)37-16-15-27-21-44(4-2)22-39-27/h5-14,18,20-23,28-30,32-33,47-48H,3-4,15-17,19H2,1-2H3,(H2,37,38,42,43)/t29-,30+,32+,33-/m1/s1
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146n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50421328
PNG
(CHEMBL2088200)
Show SMILES Cc1c2CC(Cc2c(C)c(C)c1C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C24H28N2O3/c1-12-13(2)15(4)20-10-16(9-19(20)14(12)3)25-11-22(28)17-5-7-21(27)24-18(17)6-8-23(29)26-24/h5-8,16,22,25,27-28H,9-11H2,1-4H3,(H,26,29)/t22-/m0/s1
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175n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta2-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50166735
PNG
(3-[5-(2-Methyl-imidazol-1-yl)-2-(pyrazin-2-ylamino...)
Show SMILES Cc1nccn1-c1sc(Nc2cccc(C)n2)nc1-c1cccc(c1)C#N
Show InChI InChI=1S/C20H16N6S/c1-13-5-3-8-17(23-13)24-20-25-18(16-7-4-6-15(11-16)12-21)19(27-20)26-10-9-22-14(26)2/h3-11H,1-2H3,(H,23,24,25)
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175n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM-241,385 from human adenosine A2a receptors transfected in HEK 293 cells


Bioorg Med Chem Lett 15: 3081-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.021
BindingDB Entry DOI: 10.7270/Q2X63NQG
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50318159
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-diethylindan-2-y...)
Show SMILES CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
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180n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta1-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309474
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
Show InChI InChI=1S/C24H30N8O3/c1-2-14-10-27-32(11-14)18-9-17(20(34)21(18)35)31-13-26-19-22(25)29-24(30-23(19)31)28-16(12-33)8-15-6-4-3-5-7-15/h3-7,10-11,13,16-18,20-21,33-35H,2,8-9,12H2,1H3,(H3,25,28,29,30)/t16-,17+,18-,20-,21+/m0/s1
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182n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50421325
PNG
(CHEMBL2088197)
Show SMILES CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2NC(=O)CCc12
Show InChI InChI=1S/C24H30N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5,7,9-10,18,22,25,27-28H,3-4,6,8,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
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183n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta1-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318161
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(indan-2-ylamino)-eth...)
Show SMILES O[C@@H](CNC1Cc2ccccc2C1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C20H20N2O3/c23-17-7-5-15(16-6-8-19(25)22-20(16)17)18(24)11-21-14-9-12-3-1-2-4-13(12)10-14/h1-8,14,18,21,23-24H,9-11H2,(H,22,25)/t18-/m0/s1
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218n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50166735
PNG
(3-[5-(2-Methyl-imidazol-1-yl)-2-(pyrazin-2-ylamino...)
Show SMILES Cc1nccn1-c1sc(Nc2cccc(C)n2)nc1-c1cccc(c1)C#N
Show InChI InChI=1S/C20H16N6S/c1-13-5-3-8-17(23-13)24-20-25-18(16-7-4-6-15(11-16)12-21)19(27-20)26-10-9-22-14(26)2/h3-11H,1-2H3,(H,23,24,25)
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224n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptors transfected in CHO cells


Bioorg Med Chem Lett 15: 3081-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.021
BindingDB Entry DOI: 10.7270/Q2X63NQG
More data for this
Ligand-Target Pair
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