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Compile Data Set for Download or QSAR

Found 8011 hits Enz. Inhib. hit(s) with Target = 'ADRB2'   
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
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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PubMed
0.0100n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50379086
PNG
(CHEMBL2012521 | CHEMBL2012522 | LY-377604)
Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
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Article
0.0120n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]Iodocyanopindolol from human adrenergic beta2 receptor expressed in insect sf9 cells by scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50327601
PNG
(6-(3-(4-(8-fluoronaphthalen-1-yl)piperazin-1-yl)pr...)
Show SMILES Fc1cccc2cccc(N3CCN(CCCOc4ccc5CNC(=O)c5c4)CC3)c12
Show InChI InChI=1S/C25H26FN3O2/c26-22-6-1-4-18-5-2-7-23(24(18)22)29-13-11-28(12-14-29)10-3-15-31-20-9-8-19-17-27-25(30)21(19)16-20/h1-2,4-9,16H,3,10-15,17H2,(H,27,30)
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0.0141n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells


Bioorg Med Chem Lett 20: 5666-9 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50327602
PNG
(6-(3-(4-(naphthalen-1-yl)piperazin-1-yl)propoxy)is...)
Show SMILES O=C1NCc2ccc(OCCCN3CCN(CC3)c3cccc4ccccc34)cc12
Show InChI InChI=1S/C25H27N3O2/c29-25-23-17-21(10-9-20(23)18-26-25)30-16-4-11-27-12-14-28(15-13-27)24-8-3-6-19-5-1-2-7-22(19)24/h1-3,5-10,17H,4,11-16,18H2,(H,26,29)
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0.0152n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells


Bioorg Med Chem Lett 20: 5666-9 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50274835
PNG
(CHEMBL511857 | trans-1-(4-(3-methoxyphenyl)cyclohe...)
Show SMILES COc1cccc(c1)[C@H]1CC[C@@H](CC1)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C22H29N3O/c1-26-21-6-4-5-19(17-21)18-8-10-20(11-9-18)24-13-15-25(16-14-24)22-7-2-3-12-23-22/h2-7,12,17-18,20H,8-11,13-16H2,1H3/t18-,20-
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0.0280n/an/an/an/an/an/an/an/a



Karolinska Institute and Karolinska University Hospital

Curated by ChEMBL


Assay Description
Agonist activity at human 5-HT1A receptor expressed in human HeLa cell membranes assessed as stimulation of [35S]GTPgammaS binding after 20 mins by l...


Bioorg Med Chem 23: 4824-30 (2015)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50373901
PNG
(CHEMBL271987)
Show SMILES COc1ccccc1N1CCN(CCCCCNc2ccc3ccccc3n2)CC1
Show InChI InChI=1S/C25H32N4O/c1-30-24-12-6-5-11-23(24)29-19-17-28(18-20-29)16-8-2-7-15-26-25-14-13-21-9-3-4-10-22(21)27-25/h3-6,9-14H,2,7-8,15-20H2,1H3,(H,26,27)
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0.0300n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins


J Med Chem 51: 1492-5 (2008)

More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50167072
PNG
(CHEMBL3799125)
Show SMILES COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12
Show InChI InChI=1/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/s2
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0.0340n/an/an/an/an/an/an/an/a



Department of Chemistry and Pharmacy, Medicinal Chemistry, Emil Fischer Center, Friedrich-Alexander University, Schuhstraße 19, 91052 Erlangen, Germany.

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells


Bioorg Med Chem 24: 2641-53 (2016)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50327603
PNG
(6-(3-(4-(7-fluoronaphthalen-1-yl)piperazin-1-yl)pr...)
Show SMILES Fc1ccc2cccc(N3CCN(CCCOc4ccc5CNC(=O)c5c4)CC3)c2c1
Show InChI InChI=1S/C25H26FN3O2/c26-20-7-5-18-3-1-4-24(22(18)15-20)29-12-10-28(11-13-29)9-2-14-31-21-8-6-19-17-27-25(30)23(19)16-21/h1,3-8,15-16H,2,9-14,17H2,(H,27,30)
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0.0447n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells


Bioorg Med Chem Lett 20: 5666-9 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50327604
PNG
(6-(3-(4-(chroman-8-yl)piperazin-1-yl)propoxy)isoin...)
Show SMILES O=C1NCc2ccc(OCCCN3CCN(CC3)c3cccc4CCCOc34)cc12
Show InChI InChI=1S/C24H29N3O3/c28-24-21-16-20(8-7-19(21)17-25-24)29-15-3-9-26-10-12-27(13-11-26)22-6-1-4-18-5-2-14-30-23(18)22/h1,4,6-8,16H,2-3,5,9-15,17H2,(H,25,28)
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0.0501n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 5666-9 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50327605
PNG
(6-(4-(4-(8-fluoronaphthalen-1-yl)piperazin-1-yl)bu...)
Show SMILES Fc1cccc2cccc(N3CCN(CCCCOc4ccc5CNC(=O)c5c4)CC3)c12
Show InChI InChI=1S/C26H28FN3O2/c27-23-7-3-5-19-6-4-8-24(25(19)23)30-14-12-29(13-15-30)11-1-2-16-32-21-10-9-20-18-28-26(31)22(20)17-21/h3-10,17H,1-2,11-16,18H2,(H,28,31)
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0.0504n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells


Bioorg Med Chem Lett 20: 5666-9 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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0.0600n/an/an/an/an/an/an/an/a



University of Alberta

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50412441
PNG
(CHEMBL490417 | SB-744185)
Show SMILES Cc1ccc2c(cccc2n1)N1CCN(CCc2ccc3OCC(=O)Nc3c2)CC1
Show InChI InChI=1S/C24H26N4O2/c1-17-5-7-19-20(25-17)3-2-4-22(19)28-13-11-27(12-14-28)10-9-18-6-8-23-21(15-18)26-24(29)16-30-23/h2-8,15H,9-14,16H2,1H3,(H,26,29)
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0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT


Bioorg Med Chem Lett 19: 2338-42 (2009)

More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM85818
PNG
(Fluorocarazolol,(R) | Fluorocarazolol,(S))
Show SMILES CC(CF)NCC(O)COc1cccc2[nH]c3ccccc3c12
Show InChI InChI=1S/C18H21FN2O2/c1-12(9-19)20-10-13(22)11-23-17-8-4-7-16-18(17)14-5-2-3-6-15(14)21-16/h2-8,12-13,20-22H,9-11H2,1H3
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0.0790n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50413077
PNG
(CHEMBL522257)
Show SMILES CN1C(=O)COc2ccc(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cc12
Show InChI InChI=1S/C25H28N4O2/c1-18-6-8-20-21(26-18)4-3-5-22(20)29-14-12-28(13-15-29)11-10-19-7-9-24-23(16-19)27(2)25(30)17-31-24/h3-9,16H,10-15,17H2,1-2H3
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0.0794n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT


Bioorg Med Chem Lett 19: 2338-42 (2009)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50033852
PNG
(1-[3-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)c3ccccn3)CCCc12
Show InChI InChI=1S/C23H31N3O/c1-27-22-11-5-9-20-19(7-4-10-21(20)22)8-6-14-25-15-17-26(18-16-25)23-12-2-3-13-24-23/h2-3,5,9,11-13,19H,4,6-8,10,14-18H2,1H3
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0.0800n/an/an/an/an/an/an/an/a



Università Bari

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined on human cloned 5-hydroxytryptamine 1A receptor transfected in human cell lines (He La)


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50413555
PNG
(CHEMBL469568)
Show SMILES Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc3N(C4CC4)C(=O)COc23)CC1
Show InChI InChI=1S/C27H30N4O2/c1-19-8-11-22-23(28-19)5-3-6-24(22)30-16-14-29(15-17-30)13-12-20-4-2-7-25-27(20)33-18-26(32)31(25)21-9-10-21/h2-8,11,21H,9-10,12-18H2,1H3
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT


Bioorg Med Chem Lett 19: 2338-42 (2009)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50037272
PNG
((R)-8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[e]...)
Show SMILES CCCN(CCC)[C@@H]1CCc2ccc3[nH]c(cc3c2C1)C#N
Show InChI InChI=1S/C19H25N3/c1-3-9-22(10-4-2)16-7-5-14-6-8-19-18(17(14)12-16)11-15(13-20)21-19/h6,8,11,16,21H,3-5,7,9-10,12H2,1-2H3/t16-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50016777
PNG
(((R)-8-Hydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)...)
Show SMILES CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3/t14-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at 5-hydroxytryptamine 1A receptor in bovine hippocampal preparation using [3H]8-OH-DPAT


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50191633
PNG
((3S)-3-{(cyclopropylmethyl)[3-(5-fluoro-1H-indol-3...)
Show SMILES NC(=O)c1ccc(F)c2OC[C@H](Cc12)N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1
Show InChI InChI=1S/C25H27F2N3O2/c26-17-5-8-23-20(10-17)16(12-29-23)2-1-9-30(13-15-3-4-15)18-11-21-19(25(28)31)6-7-22(27)24(21)32-14-18/h5-8,10,12,15,18,29H,1-4,9,11,13-14H2,(H2,28,31)/t18-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 49: 4785-9 (2006)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50034342
PNG
((3aR,9bS) 3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benz...)
Show SMILES CCCN1CC[C@@H]2[C@H]1CCc1cccc(O)c21
Show InChI InChI=1S/C15H21NO/c1-2-9-16-10-8-12-13(16)7-6-11-4-3-5-14(17)15(11)12/h3-5,12-13,17H,2,6-10H2,1H3/t12-,13-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against 5-hydroxytryptamine 1A receptor


Bioorg Med Chem Lett 7: 763-768 (1997)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50034332
PNG
((3aS,9bS)-3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benz...)
Show SMILES CCCN1CC[C@@H]2[C@@H]1CCc1cccc(O)c21
Show InChI InChI=1S/C15H21NO/c1-2-9-16-10-8-12-13(16)7-6-11-4-3-5-14(17)15(11)12/h3-5,12-13,17H,2,6-10H2,1H3/t12-,13+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Arris Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50040175
PNG
(3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-...)
Show SMILES CCCN1CCC2[C@H]1CCc1cccc(O)c21
Show InChI InChI=1S/C15H21NO/c1-2-9-16-10-8-12-13(16)7-6-11-4-3-5-14(17)15(11)12/h3-5,12-13,17H,2,6-10H2,1H3/t12?,13-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50318987
PNG
(1-(9H-carbazol-4-yloxy)-3-(4-(pyridin-3-ylmethyl)p...)
Show SMILES OC(COc1cccc2[nH]c3ccccc3c12)CN1CCC(Cc2cccnc2)CC1
Show InChI InChI=1S/C26H29N3O2/c30-21(17-29-13-10-19(11-14-29)15-20-5-4-12-27-16-20)18-31-25-9-3-8-24-26(25)22-6-1-2-7-23(22)28-24/h1-9,12,16,19,21,28,30H,10-11,13-15,17-18H2
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0.100n/an/an/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 20: 3399-404 (2010)

More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50098668
PNG
(4-(3-tert-Butylamino-2-hydroxy-propoxy)-1,3-dihydr...)
Show SMILES CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)/t9-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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0.100n/an/an/an/an/an/an/an/a



INSERM U.288

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50034342
PNG
((3aR,9bS) 3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benz...)
Show SMILES CCCN1CC[C@@H]2[C@H]1CCc1cccc(O)c21
Show InChI InChI=1S/C15H21NO/c1-2-9-16-10-8-12-13(16)7-6-11-4-3-5-14(17)15(11)12/h3-5,12-13,17H,2,6-10H2,1H3/t12-,13-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50327607
PNG
(5-(3-(4-(7-fluoronaphthalen-1-yl)piperazin-1-yl)pr...)
Show SMILES Fc1ccc2cccc(N3CCN(CCCOc4ccc5CNCc5c4)CC3)c2c1
Show InChI InChI=1S/C25H28FN3O/c26-22-7-5-19-3-1-4-25(24(19)16-22)29-12-10-28(11-13-29)9-2-14-30-23-8-6-20-17-27-18-21(20)15-23/h1,3-8,15-16,27H,2,9-14,17-18H2
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0.102n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells


Bioorg Med Chem Lett 20: 5666-9 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50327608
PNG
(6-(3-(4-(isochroman-8-yl)piperazin-1-yl)propoxy)is...)
Show SMILES O=C1NCc2ccc(OCCCN3CCN(CC3)c3cccc4CCOCc34)cc12
Show InChI InChI=1S/C24H29N3O3/c28-24-21-15-20(6-5-19(21)16-25-24)30-13-2-8-26-9-11-27(12-10-26)23-4-1-3-18-7-14-29-17-22(18)23/h1,3-6,15H,2,7-14,16-17H2,(H,25,28)
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0.108n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells


Bioorg Med Chem Lett 20: 5666-9 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50002173
PNG
(3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-...)
Show SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1
Show InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2
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0.110n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 791-804 (2002)

More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50027663
PNG
(1-(9H-Carbazol-4-yloxy)-3-isopropylamino-propan-2-...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
Show InChI InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3
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0.114n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DHA from human beta2 adrenoceptor by liquid scintillation counter


Bioorg Med Chem Lett 18: 5391-5 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50327593
PNG
(5-fluoro-6-(4-(4-(8-fluoronaphthalen-1-yl)piperazi...)
Show SMILES Fc1cc2CNC(=O)c2cc1OCCCCN1CCN(CC1)c1cccc2cccc(F)c12
Show InChI InChI=1S/C26H27F2N3O2/c27-21-7-3-5-18-6-4-8-23(25(18)21)31-12-10-30(11-13-31)9-1-2-14-33-24-16-20-19(15-22(24)28)17-29-26(20)32/h3-8,15-16H,1-2,9-14,17H2,(H,29,32)
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0.118n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 5666-9 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50097891
PNG
(4-Fluoro-5-methoxy-3-(2-pyrrolidin-1-yl-ethyl)-1H-...)
Show SMILES COc1ccc2[nH]cc(CCN3CCCC3)c2c1F
Show InChI InChI=1S/C15H19FN2O/c1-19-13-5-4-12-14(15(13)16)11(10-17-12)6-9-18-7-2-3-8-18/h4-5,10,17H,2-3,6-9H2,1H3
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0.120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinitty towards human 5-hydroxytryptamine 1A receptor was determined using [3H]-8-OH-DPAT-as radioligand


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50413553
PNG
(CHEMBL472290)
Show SMILES CCN1C(=O)COc2c(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cccc12
Show InChI InChI=1S/C26H30N4O2/c1-3-30-24-9-4-6-20(26(24)32-18-25(30)31)12-13-28-14-16-29(17-15-28)23-8-5-7-22-21(23)11-10-19(2)27-22/h4-11H,3,12-18H2,1-2H3
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0.126n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT


Bioorg Med Chem Lett 19: 2338-42 (2009)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50413086
PNG
(CHEMBL484260)
Show SMILES Cc1cc(N2CCN(CCc3ccc4OCC(=O)Nc4c3)CC2)c2ccc(C)nc2c1
Show InChI InChI=1S/C25H28N4O2/c1-17-13-21-20(5-3-18(2)26-21)23(14-17)29-11-9-28(10-12-29)8-7-19-4-6-24-22(15-19)27-25(30)16-31-24/h3-6,13-15H,7-12,16H2,1-2H3,(H,27,30)
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0.126n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 5653-6 (2008)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50327609
PNG
(7-fluoro-6-(3-(4-(naphthalen-1-yl)piperazin-1-yl)p...)
Show SMILES Fc1c2C(=O)NCc2ccc1OCCCN1CCN(CC1)c1cccc2ccccc12
Show InChI InChI=1S/C25H26FN3O2/c26-24-22(10-9-19-17-27-25(30)23(19)24)31-16-4-11-28-12-14-29(15-13-28)21-8-3-6-18-5-1-2-7-20(18)21/h1-3,5-10H,4,11-17H2,(H,27,30)
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0.128n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 5666-9 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50415777
PNG
(CHEMBL1086156)
Show SMILES COc1ccccc1OCCNCC1CSC(S1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H27NO2S2/c1-27-23-14-8-9-15-24(23)28-17-16-26-18-22-19-29-25(30-22,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,22,26H,16-19H2,1H3
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0.129n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells


Bioorg Med Chem Lett 20: 2017-20 (2010)

More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM85818
PNG
(Fluorocarazolol,(R) | Fluorocarazolol,(S))
Show SMILES CC(CF)NCC(O)COc1cccc2[nH]c3ccccc3c12
Show InChI InChI=1S/C18H21FN2O2/c1-12(9-19)20-10-13(22)11-23-17-8-4-7-16-18(17)14-5-2-3-6-15(14)21-16/h2-8,12-13,20-22H,9-11H2,1H3
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0.138n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50274012
PNG
(1-tert-Butylamino-3-(dibenzofuran-1-yloxy)-propan-...)
Show SMILES CC(C)(C)NCC(O)COc1cccc2oc3ccccc3c12
Show InChI InChI=1S/C19H23NO3/c1-19(2,3)20-11-13(21)12-22-16-9-6-10-17-18(16)14-7-4-5-8-15(14)23-17/h4-10,13,20-21H,11-12H2,1-3H3
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0.145n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DHA from human beta2 adrenoceptor by liquid scintillation counter


Bioorg Med Chem Lett 18: 5391-5 (2008)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50327588
PNG
(5-(3-(4-(naphthalen-1-yl)piperazin-1-yl)propoxy)is...)
Show SMILES C(COc1ccc2CNCc2c1)CN1CCN(CC1)c1cccc2ccccc12
Show InChI InChI=1S/C25H29N3O/c1-2-7-24-20(5-1)6-3-8-25(24)28-14-12-27(13-15-28)11-4-16-29-23-10-9-21-18-26-19-22(21)17-23/h1-3,5-10,17,26H,4,11-16,18-19H2
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0.149n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells


Bioorg Med Chem Lett 20: 5666-9 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM86757
PNG
(CAS_0 | NSC_11603174 | [11C]MMP)
Show SMILES COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
Show InChI InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-6-5-9-22-11-13-23(14-12-22)16-7-3-4-8-17(16)27-2/h3-4,7-8,15H,5-6,9-14H2,1-2H3
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0.150n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay


Bioorg Med Chem Lett 24: 4759-62 (2014)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM22867
PNG
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)
Show SMILES CCN(CC)C(=O)N[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 791-804 (2002)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50327582
PNG
(6-(4-(4-(naphthalen-1-yl)piperazin-1-yl)butoxy)iso...)
Show SMILES O=C1NCc2ccc(OCCCCN3CCN(CC3)c3cccc4ccccc34)cc12
Show InChI InChI=1S/C26H29N3O2/c30-26-24-18-22(11-10-21(24)19-27-26)31-17-4-3-12-28-13-15-29(16-14-28)25-9-5-7-20-6-1-2-8-23(20)25/h1-2,5-11,18H,3-4,12-17,19H2,(H,27,30)
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0.151n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells


Bioorg Med Chem Lett 20: 5666-9 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50413550
PNG
(CHEMBL469345)
Show SMILES CN1C(=O)COc2c(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cccc12
Show InChI InChI=1S/C25H28N4O2/c1-18-9-10-20-21(26-18)6-4-7-22(20)29-15-13-28(14-16-29)12-11-19-5-3-8-23-25(19)31-17-24(30)27(23)2/h3-10H,11-17H2,1-2H3
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0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT


Bioorg Med Chem Lett 19: 2338-42 (2009)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50413550
PNG
(CHEMBL469345)
Show SMILES CN1C(=O)COc2c(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cccc12
Show InChI InChI=1S/C25H28N4O2/c1-18-9-10-20-21(26-18)6-4-7-22(20)29-15-13-28(14-16-29)12-11-19-5-3-8-23-25(19)31-17-24(30)27(23)2/h3-10H,11-17H2,1-2H3
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0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay


Bioorg Med Chem Lett 20: 7092-6 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor


J Med Chem 51: 2887-90 (2008)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50107249
PNG
(1-[2-(7-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl...)
Show SMILES COc1ccc2CCC(CCN3CCN(CC3)c3ccccn3)Cc2c1
Show InChI InChI=1S/C22H29N3O/c1-26-21-8-7-19-6-5-18(16-20(19)17-21)9-11-24-12-14-25(15-13-24)22-4-2-3-10-23-22/h2-4,7-8,10,17-18H,5-6,9,11-16H2,1H3
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0.160n/an/an/an/an/an/an/an/a



Karolinska Institute and Karolinska University Hospital

Curated by ChEMBL


Assay Description
Agonist activity at human 5-HT1A receptor expressed in human HeLa cell membranes assessed as stimulation of [35S]GTPgammaS binding after 20 mins by l...


Bioorg Med Chem 23: 4824-30 (2015)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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0.170n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor


J Med Chem 54: 5320-34 (2011)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50327610
PNG
(6-(3-(4-(6,7-difluoronaphthalen-1-yl)piperazin-1-y...)
Show SMILES Fc1cc2cccc(N3CCN(CCCOc4ccc5CNC(=O)c5c4)CC3)c2cc1F
Show InChI InChI=1S/C25H25F2N3O2/c26-22-13-17-3-1-4-24(20(17)15-23(22)27)30-10-8-29(9-11-30)7-2-12-32-19-6-5-18-16-28-25(31)21(18)14-19/h1,3-6,13-15H,2,7-12,16H2,(H,28,31)
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0.179n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells


Bioorg Med Chem Lett 20: 5666-9 (2010)

More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(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
PDB
MMDB

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0.180n/an/an/an/an/an/an/an/a



Department of Chemistry and Pharmacy, Medicinal Chemistry, Emil Fischer Center, Friedrich-Alexander University, Schuhstraße 19, 91052 Erlangen, Germany.

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells


Bioorg Med Chem 24: 2641-53 (2016)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50058306
PNG
(CHEMBL3331390)
Show SMILES COc1ccccc1N1CCN(CCCCCCCn2c3ccccc3oc2=O)CC1
Show InChI InChI=1S/C25H33N3O3/c1-30-23-13-7-5-11-21(23)27-19-17-26(18-20-27)15-9-3-2-4-10-16-28-22-12-6-8-14-24(22)31-25(28)29/h5-8,11-14H,2-4,9-10,15-20H2,1H3
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0.190n/an/an/an/an/an/an/an/a



Universit£ di Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry


Eur J Med Chem 85: 716-26 (2014)

More data for this
Ligand-Target Pair
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