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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 345.3
BDBM50019355
Wt: 493.5
BDBM50070128
Wt: 476.9
BDBM50070130
Wt: 476.9
BDBM50070136
Wt: 521.4
BDBM50070143
Wt: 448.5
BDBM50070148
Wt: 421.4
BDBM50093038
Wt: 527.1
BDBM50093039
Wt: 515.5
BDBM50148519
Wt: 515.5
BDBM50148521
Wt: 513.6
BDBM50148524
Wt: 513.6
BDBM50148496
Wt: 513.6
BDBM50148499
Wt: 485.5
BDBM50148502
Wt: 366.3
BDBM50421506
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Displayed 1 to 15 (of 46 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 80 hits in this display   
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-1 adrenergic receptor


(Homo sapiens (human))
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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10.5n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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20.9n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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22.9n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50148521
PNG
((S)-2-[2-Hydroxy-2-((R)-4-hydroxy-3-methanesulfony...)
Show SMILES COc1ccc(cc1)[C@](C)(NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C25H29N3O7S/c1-25(17-5-11-20(35-2)12-6-17,24(32)27-18-7-9-19(29)10-8-18)26-15-23(31)16-4-13-22(30)21(14-16)28-36(3,33)34/h4-14,23,26,28-31H,15H2,1-3H3,(H,27,32)/t23-,25-/m0/s1
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23n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells


Bioorg Med Chem Lett 14: 3525-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.074
BindingDB Entry DOI: 10.7270/Q2MP52Q7
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50148496
PNG
((S)-2-[2-Hydroxy-2-((R)-4-hydroxy-3-methanesulfony...)
Show SMILES COc1ccc(cc1)[C@](C)(NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)C(=O)Nc1ccc(C)cc1
Show InChI InChI=1S/C26H31N3O6S/c1-17-5-10-20(11-6-17)28-25(32)26(2,19-8-12-21(35-3)13-9-19)27-16-24(31)18-7-14-23(30)22(15-18)29-36(4,33)34/h5-15,24,27,29-31H,16H2,1-4H3,(H,28,32)/t24-,26-/m0/s1
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28n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells


Bioorg Med Chem Lett 14: 3525-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.074
BindingDB Entry DOI: 10.7270/Q2MP52Q7
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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45.7n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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49n/an/an/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against Beta-2 adrenergic receptor in guinea pig lung membranes


J Med Chem 35: 466-79 (1992)


Article DOI: 10.1021/jm00081a007
BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50148524
PNG
((S)-2-[2-Hydroxy-2-((R)-4-hydroxy-3-methanesulfony...)
Show SMILES COc1ccc(cc1)[C@](C)(NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)C(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C26H31N3O6S/c1-17-6-5-7-20(14-17)28-25(32)26(2,19-9-11-21(35-3)12-10-19)27-16-24(31)18-8-13-23(30)22(15-18)29-36(4,33)34/h5-15,24,27,29-31H,16H2,1-4H3,(H,28,32)/t24-,26-/m0/s1
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61n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells


Bioorg Med Chem Lett 14: 3525-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.074
BindingDB Entry DOI: 10.7270/Q2MP52Q7
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50148502
PNG
((R)-(S)-2-[2-Hydroxy-2-((R)-4-hydroxy-3-methanesul...)
Show SMILES COc1ccc(cc1)[C@H](NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C24H27N3O6S/c1-33-19-11-8-16(9-12-19)23(24(30)26-18-6-4-3-5-7-18)25-15-22(29)17-10-13-21(28)20(14-17)27-34(2,31)32/h3-14,22-23,25,27-29H,15H2,1-2H3,(H,26,30)/t22-,23-/m0/s1
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77n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50148502
PNG
((R)-(S)-2-[2-Hydroxy-2-((R)-4-hydroxy-3-methanesul...)
Show SMILES COc1ccc(cc1)[C@H](NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C24H27N3O6S/c1-33-19-11-8-16(9-12-19)23(24(30)26-18-6-4-3-5-7-18)25-15-22(29)17-10-13-21(28)20(14-17)27-34(2,31)32/h3-14,22-23,25,27-29H,15H2,1-2H3,(H,26,30)/t22-,23-/m0/s1
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77n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells


Bioorg Med Chem Lett 14: 3525-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.074
BindingDB Entry DOI: 10.7270/Q2MP52Q7
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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87n/an/an/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against Beta-1 adrenergic receptor in guinea pig left ventricle


J Med Chem 35: 466-79 (1992)


Article DOI: 10.1021/jm00081a007
BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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87.1n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]dihydroalprenolol binding to Beta adrenergic receptor from rat cerebral cortical membranes


J Med Chem 23: 648-52 (1980)


Article DOI: 10.1021/jm00180a013
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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105n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50148519
PNG
((S)-2-[2-Hydroxy-2-((R)-4-hydroxy-3-methanesulfony...)
Show SMILES COc1ccc(cc1)[C@](C)(NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)C(=O)Nc1cccc(O)c1
Show InChI InChI=1S/C25H29N3O7S/c1-25(17-8-10-20(35-2)11-9-17,24(32)27-18-5-4-6-19(29)14-18)26-15-23(31)16-7-12-22(30)21(13-16)28-36(3,33)34/h4-14,23,26,28-31H,15H2,1-3H3,(H,27,32)/t23-,25-/m0/s1
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340n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells


Bioorg Med Chem Lett 14: 3525-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.074
BindingDB Entry DOI: 10.7270/Q2MP52Q7
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50148502
PNG
((R)-(S)-2-[2-Hydroxy-2-((R)-4-hydroxy-3-methanesul...)
Show SMILES COc1ccc(cc1)[C@H](NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C24H27N3O6S/c1-33-19-11-8-16(9-12-19)23(24(30)26-18-6-4-3-5-7-18)25-15-22(29)17-10-13-21(28)20(14-17)27-34(2,31)32/h3-14,22-23,25,27-29H,15H2,1-2H3,(H,26,30)/t22-,23-/m0/s1
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370n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells


Bioorg Med Chem Lett 14: 3525-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.074
BindingDB Entry DOI: 10.7270/Q2MP52Q7
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50148499
PNG
((S)-2-[2-Hydroxy-2-((R)-4-hydroxy-3-methanesulfony...)
Show SMILES COc1ccc(cc1)[C@](C)(NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)C(=O)Nc1ccccc1C
Show InChI InChI=1S/C26H31N3O6S/c1-17-7-5-6-8-21(17)28-25(32)26(2,19-10-12-20(35-3)13-11-19)27-16-24(31)18-9-14-23(30)22(15-18)29-36(4,33)34/h5-15,24,27,29-31H,16H2,1-4H3,(H,28,32)/t24-,26-/m0/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells


Bioorg Med Chem Lett 14: 3525-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.074
BindingDB Entry DOI: 10.7270/Q2MP52Q7
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiroperidol binding to dopamine receptor from rat striatum membranes


J Med Chem 23: 648-52 (1980)


Article DOI: 10.1021/jm00180a013
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Homo sapiens (Human))
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Alpha-2C adrenergic receptor was determined


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
Binding affinity of compound towards serotonin 5-hydroxytryptamine 7 receptor was determined


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
Binding affinity of compound towards serotonin 5-hydroxytryptamine 2A receptor was determined


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
Dopamine receptor


(RAT)
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Dopamine receptor D4 was determined


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Beta-2 adrenergic receptor was determined


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Homo sapiens (Human))
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
The compound was tested for the binding affinity towards Alpha-1B adrenergic receptor


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
Adrenergic receptor


(Homo sapiens (human))
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Beta-1 adrenergic receptor was determined


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Dopamine receptor D2S was determined


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
Binding affinity of compound towards serotonin 5-hydroxytryptamine 2C receptor was determined


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Binding affinity towards Alpha-1A adrenergic receptor was determined


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
Binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(RAT)
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
Binding affinity of compound towards serotonin 5-hydroxytryptamine 6 receptor was determined


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
TBXA2R


(MOUSE)
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by PDSP Ki Database




Br J Pharmacol 79: 953-64 (1983)


BindingDB Entry DOI: 10.7270/Q2SX6BPF
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Rattus norvegicus (Rat)-RAT-NEONATAL RAT-Rattus no...)
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]WB-4101 binding to alpha adrenergic receptor from rat cerebral cortical membranes


J Med Chem 23: 648-52 (1980)


Article DOI: 10.1021/jm00180a013
More data for this
Ligand-Target Pair
Adrenergic receptor


(Homo sapiens (human))
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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n/an/a 6.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human beta1 adrenergic receptor (AR)


Bioorg Med Chem Lett 10: 2283-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00459-5
BindingDB Entry DOI: 10.7270/Q2F47NCG
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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n/an/a 6.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human beta2 adrenergic receptor (AR) in the presence of [1...


Bioorg Med Chem Lett 10: 2283-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00459-5
BindingDB Entry DOI: 10.7270/Q2F47NCG
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50093039
PNG
(4-(3,5-Diiodo-4-methoxy-benzyl)-4,5,6,7-tetrahydro...)
Show SMILES COc1c(I)cc(CC2NCCc3nc(N)sc23)cc1I
Show InChI InChI=1S/C14H15I2N3OS/c1-20-12-8(15)4-7(5-9(12)16)6-11-13-10(2-3-18-11)19-14(17)21-13/h4-5,11,18H,2-3,6H2,1H3,(H2,17,19)
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n/an/a 56n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Percent adenylyl cyclase activation at 10000 nM of compound concentration


Bioorg Med Chem Lett 10: 2283-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00459-5
BindingDB Entry DOI: 10.7270/Q2F47NCG
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50070136
PNG
(2-Chloro-N-(4-{2-[(S)-2-hydroxy-3-(4-hydroxy-pheno...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1)COc1ccc(O)cc1
Show InChI InChI=1S/C23H25ClN2O5S/c24-22-3-1-2-4-23(22)32(29,30)26-18-7-5-17(6-8-18)13-14-25-15-20(28)16-31-21-11-9-19(27)10-12-21/h1-12,20,25-28H,13-16H2/t20-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00169-3
BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50421506
PNG
(CHEMBL61861 | ORG-24598)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1)CC([O-])=O
Show InChI InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/p-1/t17-/m1/s1
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n/an/a 126n/an/an/an/an/an/a



Organon Research and Development Group

Curated by ChEMBL


Assay Description
Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter


Bioorg Med Chem Lett 11: 2007-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00355-9
BindingDB Entry DOI: 10.7270/Q2X0687Q
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50070143
PNG
(4-Bromo-N-(4-{2-[(S)-2-hydroxy-3-(4-hydroxy-phenox...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)COc1ccc(O)cc1
Show InChI InChI=1S/C23H25BrN2O5S/c24-18-3-11-23(12-4-18)32(29,30)26-19-5-1-17(2-6-19)13-14-25-15-21(28)16-31-22-9-7-20(27)8-10-22/h1-12,21,25-28H,13-16H2/t21-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00169-3
BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50070128
PNG
(CHEMBL12769 | Quinoline-3-sulfonic acid (4-{2-[(S)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2cnc3ccccc3c2)cc1)COc1ccc(O)cc1
Show InChI InChI=1S/C26H27N3O5S/c30-22-9-11-24(12-10-22)34-18-23(31)16-27-14-13-19-5-7-21(8-6-19)29-35(32,33)25-15-20-3-1-2-4-26(20)28-17-25/h1-12,15,17,23,27,29-31H,13-14,16,18H2/t23-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00169-3
BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50070130
PNG
(4-Chloro-N-(4-{2-[(S)-2-hydroxy-3-(4-hydroxy-pheno...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)COc1ccc(O)cc1
Show InChI InChI=1S/C23H25ClN2O5S/c24-18-3-11-23(12-4-18)32(29,30)26-19-5-1-17(2-6-19)13-14-25-15-21(28)16-31-22-9-7-20(27)8-10-22/h1-12,21,25-28H,13-16H2/t21-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00169-3
BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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n/an/a 282n/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against U-46,619-induced responses in human platelet aggregation (Thromboxane A2 alpha receptor)


J Med Chem 35: 466-79 (1992)


Article DOI: 10.1021/jm00081a007
BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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n/an/a 447n/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory concentration against radioligand [3H]SQ-29,548 (5 nM) binding to TP receptors in human platelets


J Med Chem 40: 85-91 (1997)


Article DOI: 10.1021/jm950896w
BindingDB Entry DOI: 10.7270/Q2DZ09KB
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50070128
PNG
(CHEMBL12769 | Quinoline-3-sulfonic acid (4-{2-[(S)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2cnc3ccccc3c2)cc1)COc1ccc(O)cc1
Show InChI InChI=1S/C26H27N3O5S/c30-22-9-11-24(12-10-22)34-18-23(31)16-27-14-13-19-5-7-21(8-6-19)29-35(32,33)25-15-20-3-1-2-4-26(20)28-17-25/h1-12,15,17,23,27,29-31H,13-14,16,18H2/t23-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand.


Bioorg Med Chem Lett 8: 1101-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00169-3
BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Adrenergic receptor


(Homo sapiens (human))
BDBM50070143
PNG
(4-Bromo-N-(4-{2-[(S)-2-hydroxy-3-(4-hydroxy-phenox...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)COc1ccc(O)cc1
Show InChI InChI=1S/C23H25BrN2O5S/c24-18-3-11-23(12-4-18)32(29,30)26-19-5-1-17(2-6-19)13-14-25-15-21(28)16-31-22-9-7-20(27)8-10-22/h1-12,21,25-28H,13-16H2/t21-/m0/s1
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n/an/a 510n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00169-3
BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Adrenergic receptor


(Homo sapiens (human))
BDBM50070136
PNG
(2-Chloro-N-(4-{2-[(S)-2-hydroxy-3-(4-hydroxy-pheno...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1)COc1ccc(O)cc1
Show InChI InChI=1S/C23H25ClN2O5S/c24-22-3-1-2-4-23(22)32(29,30)26-18-7-5-17(6-8-18)13-14-25-15-20(28)16-31-21-11-9-19(27)10-12-21/h1-12,20,25-28H,13-16H2/t20-/m0/s1
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n/an/a 610n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00169-3
BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50093038
PNG
(1-(3',4',5'-Trimethoxy-biphenyl-4-ylmethyl)-1,2,3,...)
Show SMILES COc1cc(cc(OC)c1OC)-c1ccc(CC2NCCc3cc(O)c(O)cc23)cc1
Show InChI InChI=1S/C25H27NO5/c1-29-23-12-18(13-24(30-2)25(23)31-3)16-6-4-15(5-7-16)10-20-19-14-22(28)21(27)11-17(19)8-9-26-20/h4-7,11-14,20,26-28H,8-10H2,1-3H3
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n/an/a 760n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human beta1 adrenergic receptor (AR)


Bioorg Med Chem Lett 10: 2283-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00459-5
BindingDB Entry DOI: 10.7270/Q2F47NCG
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50093039
PNG
(4-(3,5-Diiodo-4-methoxy-benzyl)-4,5,6,7-tetrahydro...)
Show SMILES COc1c(I)cc(CC2NCCc3nc(N)sc23)cc1I
Show InChI InChI=1S/C14H15I2N3OS/c1-20-12-8(15)4-7(5-9(12)16)6-11-13-10(2-3-18-11)19-14(17)21-13/h4-5,11,18H,2-3,6H2,1H3,(H2,17,19)
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n/an/a 780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human Beta-1 adrenergic receptor in the presence of [125I]...


Bioorg Med Chem Lett 10: 2283-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00459-5
BindingDB Entry DOI: 10.7270/Q2F47NCG
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50070130
PNG
(4-Chloro-N-(4-{2-[(S)-2-hydroxy-3-(4-hydroxy-pheno...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)COc1ccc(O)cc1
Show InChI InChI=1S/C23H25ClN2O5S/c24-18-3-11-23(12-4-18)32(29,30)26-19-5-1-17(2-6-19)13-14-25-15-21(28)16-31-22-9-7-20(27)8-10-22/h1-12,21,25-28H,13-16H2/t21-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand.


Bioorg Med Chem Lett 8: 1101-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00169-3
BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50093038
PNG
(1-(3',4',5'-Trimethoxy-biphenyl-4-ylmethyl)-1,2,3,...)
Show SMILES COc1cc(cc(OC)c1OC)-c1ccc(CC2NCCc3cc(O)c(O)cc23)cc1
Show InChI InChI=1S/C25H27NO5/c1-29-23-12-18(13-24(30-2)25(23)31-3)16-6-4-15(5-7-16)10-20-19-14-22(28)21(27)11-17(19)8-9-26-20/h4-7,11-14,20,26-28H,8-10H2,1-3H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human beta1 adrenergic receptor (AR) in the presence of [1...


Bioorg Med Chem Lett 10: 2283-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00459-5
BindingDB Entry DOI: 10.7270/Q2F47NCG
More data for this
Ligand-Target Pair
Adrenergic receptor


(Homo sapiens (human))
BDBM50070148
PNG
(CHEMBL274807 | Cyclohexanesulfonic acid (4-{2-[(S)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)C2CCCCC2)cc1)COc1ccc(O)cc1
Show InChI InChI=1S/C23H32N2O5S/c26-20-10-12-22(13-11-20)30-17-21(27)16-24-15-14-18-6-8-19(9-7-18)25-31(28,29)23-4-2-1-3-5-23/h6-13,21,23-27H,1-5,14-17H2/t21-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00169-3
BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
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