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Compile Data Set for Download or QSAR

Found 380 hits with Last Name = 'lubelska' and Initial = 'a'   
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
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50535225
PNG
(CHEMBL4516622)
Show SMILES C[C@@H]1CCCN1[C@H]1C[C@@H](C1)c1ccc(cc1)-c1ccc(cc1)C#N |r,wU:8.11,1.0,wD:6.6,(34.83,-7.94,;35.15,-9.44,;34.11,-10.59,;34.88,-11.92,;36.39,-11.6,;36.55,-10.07,;37.88,-9.3,;39.37,-9.7,;39.77,-8.21,;38.28,-7.81,;41.1,-7.45,;41.1,-5.9,;42.43,-5.13,;43.77,-5.9,;43.77,-7.45,;42.43,-8.22,;45.09,-5.12,;46.43,-5.89,;47.76,-5.12,;47.75,-3.58,;46.41,-2.81,;45.08,-3.59,;49.08,-2.8,;50.41,-2.03,)|
Show InChI InChI=1S/C22H24N2/c1-16-3-2-12-24(16)22-13-21(14-22)20-10-8-19(9-11-20)18-6-4-17(15-23)5-7-18/h4-11,16,21-22H,2-3,12-14H2,1H3/t16-,21-,22-/m1/s1
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 0.170n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Binding affinity to human H3R

Bioorg Med Chem 25: 5341-5354 (2017)


Article DOI: 10.1016/j.bmc.2017.07.058
BindingDB Entry DOI: 10.7270/Q29W0K0D
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50247053
PNG
(1-(3-(3-(4-chlorophenyl)propoxy)propyl)piperidine ...)
Show SMILES Clc1ccc(CCCOCCCN2CCCCC2)cc1
Show InChI InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
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 0.300n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of human H3 receptor

Eur J Med Chem 152: 223-234 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.043
BindingDB Entry DOI: 10.7270/Q2697632
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50158595
PNG
((4'-(3-((2R,5R)-2,5-dimethylpyrrolidin-1-yl)propox...)
Show SMILES C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(cc1)-c1ccc(cc1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C26H34N2O3/c1-20-4-5-21(2)28(20)14-3-17-31-25-12-10-23(11-13-25)22-6-8-24(9-7-22)26(29)27-15-18-30-19-16-27/h6-13,20-21H,3-5,14-19H2,1-2H3/t20-,21-/m1/s1
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 0.420n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Binding affinity to human H3R expressed in rat C6 cells

Bioorg Med Chem 25: 5341-5354 (2017)


Article DOI: 10.1016/j.bmc.2017.07.058
BindingDB Entry DOI: 10.7270/Q29W0K0D
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50533199
PNG
(CHEMBL4527011)
Show SMILES [H][C@]12CCN(c3ccc(cc3)-c3ccc(cc3)-n3ncccc3=O)[C@@]1([H])CN(C)C2 |r|
Show InChI InChI=1S/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3/t19-,22+/m1/s1
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 1.90n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human H3R expressed in rat C6 cells incubated for 20 mins by [35S]GTPgammaS binding assay

Bioorg Med Chem 25: 5341-5354 (2017)


Article DOI: 10.1016/j.bmc.2017.07.058
BindingDB Entry DOI: 10.7270/Q29W0K0D
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM22914
PNG
(CHEMBL260374 | N-cyclohexyl-4-(1H-imidazol-5-yl)pi...)
Show SMILES S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1
Show InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
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 2.10n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)alpha-MeHA from rat brain H3 receptor

Bioorg Med Chem 26: 2573-2585 (2018)


Article DOI: 10.1016/j.bmc.2018.04.023
BindingDB Entry DOI: 10.7270/Q2TQ641P
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50247053
PNG
(1-(3-(3-(4-chlorophenyl)propoxy)propyl)piperidine ...)
Show SMILES Clc1ccc(CCCOCCCN2CCCCC2)cc1
Show InChI InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
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 2.70n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodoproxyfan from human striatal full length H3 receptor after 60 mins by gamma counting method

Bioorg Med Chem 26: 2573-2585 (2018)


Article DOI: 10.1016/j.bmc.2018.04.023
BindingDB Entry DOI: 10.7270/Q2TQ641P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM50274767
PNG
(CHEMBL4125735)
Show SMILES Clc1cccc(c1)S(=O)(=O)n1ccc2c(N[C@H]3CCNC3)nc3ccccc3c12 |r|
Show InChI InChI=1S/C21H19ClN4O2S/c22-14-4-3-5-16(12-14)29(27,28)26-11-9-18-20(26)17-6-1-2-7-19(17)25-21(18)24-15-8-10-23-13-15/h1-7,9,11-12,15,23H,8,10,13H2,(H,24,25)/t15-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay

Eur J Med Chem 178: 740-751 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.022
BindingDB Entry DOI: 10.7270/Q22F7RSS
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50520939
PNG
(CHEMBL4449790)
Show SMILES CCC(=O)c1ccc(OCCCN2CCN(CC2)c2ccncc2)cc1
Show InChI InChI=1S/C21H27N3O2/c1-2-21(25)18-4-6-20(7-5-18)26-17-3-12-23-13-15-24(16-14-23)19-8-10-22-11-9-19/h4-11H,2-3,12-17H2,1H3
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 5.20n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintilla...

Bioorg Med Chem 26: 6056-6066 (2018)


Article DOI: 10.1016/j.bmc.2018.11.010
BindingDB Entry DOI: 10.7270/Q2NV9NNX
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50272040
PNG
(CHEMBL4129950)
Show SMILES C[C@@H](NCc1ccc(OCc2ccc(OCCCN3CCCCC3)cc2)cc1)C(N)=O |r|
Show InChI InChI=1S/C25H35N3O3/c1-20(25(26)29)27-18-21-6-10-24(11-7-21)31-19-22-8-12-23(13-9-22)30-17-5-16-28-14-3-2-4-15-28/h6-13,20,27H,2-5,14-19H2,1H3,(H2,26,29)/t20-/m1/s1
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 5.40n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [125I]-Nalpha-MeHA from human H3 receptor expressed in HEK293 cell membranes by scintillation counting method

Bioorg Med Chem 26: 2573-2585 (2018)


Article DOI: 10.1016/j.bmc.2018.04.023
BindingDB Entry DOI: 10.7270/Q2TQ641P
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM22914
PNG
(CHEMBL260374 | N-cyclohexyl-4-(1H-imidazol-5-yl)pi...)
Show SMILES S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1
Show InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
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 6.5n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodoproxyfan from human striatal full length H3 receptor expressed in CHOK1 cells after 60 mins

Bioorg Med Chem 26: 2573-2585 (2018)


Article DOI: 10.1016/j.bmc.2018.04.023
BindingDB Entry DOI: 10.7270/Q2TQ641P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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 7n/an/an/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay

Eur J Med Chem 178: 740-751 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.022
BindingDB Entry DOI: 10.7270/Q22F7RSS
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50565201
PNG
(CHEMBL4782285)
Show SMILES Cl.COc1ccccc1N1CCN(CCCCC(=O)Nc2ccc(cc2)C(C)C)CC1
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 8n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112437
BindingDB Entry DOI: 10.7270/Q2NS0ZP0
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50405715
PNG
(CHEMBL4173079)
Show SMILES CCC(C)(C)c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C19H21NO3S2/c1-12(11-24)18(21)20-10-16(9-17(20)19(22)23)25-15-7-6-13-4-2-3-5-14(13)8-15/h2-8,12,16-17,24H,9-11H2,1H3,(H,22,23)/t12-,16+,17+/m1/s1
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 8.40n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation countin...

Eur J Med Chem 152: 223-234 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.043
BindingDB Entry DOI: 10.7270/Q2697632
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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 9n/an/an/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay

Eur J Med Chem 178: 740-751 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.022
BindingDB Entry DOI: 10.7270/Q22F7RSS
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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 9n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells

Eur J Med Chem 112: 258-69 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.024
BindingDB Entry DOI: 10.7270/Q2KH0Q50
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50151315
PNG
(CHEMBL3769534)
Show SMILES CCOc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(C2=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C25H31FN4O4/c1-3-34-22-7-5-4-6-21(22)29-14-12-28(13-15-29)16-20(31)17-30-23(32)25(2,27-24(30)33)18-8-10-19(26)11-9-18/h4-11,20,31H,3,12-17H2,1-2H3,(H,27,33)
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 10n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells

Eur J Med Chem 112: 258-69 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.024
BindingDB Entry DOI: 10.7270/Q2KH0Q50
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50520922
PNG
(CHEMBL4547780)
Show SMILES CC(=O)c1ccc(OCCCN2CCN(CC2)c2ccncc2)cc1
Show InChI InChI=1S/C20H25N3O2/c1-17(24)18-3-5-20(6-4-18)25-16-2-11-22-12-14-23(15-13-22)19-7-9-21-10-8-19/h3-10H,2,11-16H2,1H3
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 10n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintilla...

Bioorg Med Chem 26: 6056-6066 (2018)


Article DOI: 10.1016/j.bmc.2018.11.010
BindingDB Entry DOI: 10.7270/Q2NV9NNX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM50516529
PNG
(CHEMBL4520796)
Show SMILES CC(C)c1ccc(C)cc1OCc1nc(N)nc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C19H28N6O/c1-13(2)15-6-5-14(3)11-16(15)26-12-17-21-18(20)23-19(22-17)25-9-7-24(4)8-10-25/h5-6,11,13H,7-10,12H2,1-4H3,(H2,20,21,22,23)
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 11n/an/an/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay

Eur J Med Chem 178: 740-751 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.022
BindingDB Entry DOI: 10.7270/Q22F7RSS
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50247053
PNG
(1-(3-(3-(4-chlorophenyl)propoxy)propyl)piperidine ...)
Show SMILES Clc1ccc(CCCOCCCN2CCCCC2)cc1
Show InChI InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
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 12n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liqui...

Bioorg Med Chem 25: 5341-5354 (2017)


Article DOI: 10.1016/j.bmc.2017.07.058
BindingDB Entry DOI: 10.7270/Q29W0K0D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50151314
PNG
(CHEMBL3770639)
Show SMILES CC1(NC(=O)N(CC(O)CN2CCN(CC2)c2ccccc2C#N)C1=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H26FN5O3/c1-24(18-6-8-19(25)9-7-18)22(32)30(23(33)27-24)16-20(31)15-28-10-12-29(13-11-28)21-5-3-2-4-17(21)14-26/h2-9,20,31H,10-13,15-16H2,1H3,(H,27,33)
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 14n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells

Eur J Med Chem 112: 258-69 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.024
BindingDB Entry DOI: 10.7270/Q2KH0Q50
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50565202
PNG
(CHEMBL4776078)
Show SMILES Cl.CCC(C)c1ccc(NC(=O)CCCCN2CCN(CC2)c2ccccc2OC)cc1
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 14n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112437
BindingDB Entry DOI: 10.7270/Q2NS0ZP0
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)		BDBM50247053
PNG
(1-(3-(3-(4-chlorophenyl)propoxy)propyl)piperidine ...)
Show SMILES Clc1ccc(CCCOCCCN2CCCCC2)cc1
Show InChI InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
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 14n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodoproxyfan from mouse brain cortex H3 receptor after 60 mins by gamma counting method

Bioorg Med Chem 26: 2573-2585 (2018)


Article DOI: 10.1016/j.bmc.2018.04.023
BindingDB Entry DOI: 10.7270/Q2TQ641P
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50520936
PNG
(CHEMBL4593213)
Show SMILES CCC(=O)c1ccc(OCCCCN2CCN(CC2)c2ccncc2)cc1
Show InChI InChI=1S/C22H29N3O2/c1-2-22(26)19-5-7-21(8-6-19)27-18-4-3-13-24-14-16-25(17-15-24)20-9-11-23-12-10-20/h5-12H,2-4,13-18H2,1H3
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 15n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintilla...

Bioorg Med Chem 26: 6056-6066 (2018)


Article DOI: 10.1016/j.bmc.2018.11.010
BindingDB Entry DOI: 10.7270/Q2NV9NNX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50565198
PNG
(CHEMBL4784726)
Show SMILES Cl.COc1ccccc1N1CCN(CCCCC(=O)Nc2cccc(c2)C(C)(C)C)CC1
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 16n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112437
BindingDB Entry DOI: 10.7270/Q2NS0ZP0
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50405713
PNG
(CHEMBL4173854)
Show SMILES CC(C)(C)c1ccc(OCCCN2CCN(CC2)c2ccncc2)cc1
Show InChI InChI=1S/C15H18ClNO3S2/c1-9(8-21)14(18)17-7-12(6-13(17)15(19)20)22-11-4-2-10(16)3-5-11/h2-5,9,12-13,21H,6-8H2,1H3,(H,19,20)/t9-,12+,13+/m1/s1
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 16n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation countin...

Eur J Med Chem 152: 223-234 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.043
BindingDB Entry DOI: 10.7270/Q2697632
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50151313
PNG
(CHEMBL3771309)
Show SMILES CC1(NC(=O)N(CC(O)CN2CCN(CC2)c2cccc(Cl)c2Cl)C1=O)c1ccc(F)cc1
Show InChI InChI=1S/C23H25Cl2FN4O3/c1-23(15-5-7-16(26)8-6-15)21(32)30(22(33)27-23)14-17(31)13-28-9-11-29(12-10-28)19-4-2-3-18(24)20(19)25/h2-8,17,31H,9-14H2,1H3,(H,27,33)
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 17n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells

Eur J Med Chem 112: 258-69 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.024
BindingDB Entry DOI: 10.7270/Q2KH0Q50
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50247053
PNG
(1-(3-(3-(4-chlorophenyl)propoxy)propyl)piperidine ...)
Show SMILES Clc1ccc(CCCOCCCN2CCCCC2)cc1
Show InChI InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
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 17n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodoproxyfan from rat brain cortex H3 receptor after 60 mins by gamma counting method

Bioorg Med Chem 26: 2573-2585 (2018)


Article DOI: 10.1016/j.bmc.2018.04.023
BindingDB Entry DOI: 10.7270/Q2TQ641P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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 18n/an/an/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding...

Eur J Med Chem 178: 740-751 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.022
BindingDB Entry DOI: 10.7270/Q22F7RSS
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50535226
PNG
(CHEMBL4445028)
Show SMILES OC(=O)C(O)=O.C(CCCN1CCCCCC1)CCOc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C24H33NO/c1-2-9-18-25(17-8-1)19-10-3-4-11-20-26-24-16-12-15-23(21-24)22-13-6-5-7-14-22/h5-7,12-16,21H,1-4,8-11,17-20H2
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 18n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liqui...

Bioorg Med Chem 25: 5341-5354 (2017)


Article DOI: 10.1016/j.bmc.2017.07.058
BindingDB Entry DOI: 10.7270/Q29W0K0D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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 18n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells

Eur J Med Chem 112: 258-69 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.024
BindingDB Entry DOI: 10.7270/Q2KH0Q50
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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 18n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112437
BindingDB Entry DOI: 10.7270/Q2NS0ZP0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM50516514
PNG
(CHEMBL4515075)
Show SMILES CC(Sc1ccccc1Cl)c1nc(N)nc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C16H21ClN6S/c1-11(24-13-6-4-3-5-12(13)17)14-19-15(18)21-16(20-14)23-9-7-22(2)8-10-23/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20,21)
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 19n/an/an/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay

Eur J Med Chem 178: 740-751 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.022
BindingDB Entry DOI: 10.7270/Q22F7RSS
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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 20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112437
BindingDB Entry DOI: 10.7270/Q2NS0ZP0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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 20n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


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

Eur J Med Chem 112: 258-69 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.024
BindingDB Entry DOI: 10.7270/Q2KH0Q50
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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 20n/an/an/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand bi...

Eur J Med Chem 178: 740-751 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.022
BindingDB Entry DOI: 10.7270/Q22F7RSS
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50272087
PNG
(CHEMBL4125793)
Show SMILES C[C@H](NCc1ccc(OCc2ccc(OCCCN3CCCCC3)cc2)cc1)C(N)=O |r|
Show InChI InChI=1S/C25H35N3O3/c1-20(25(26)29)27-18-21-6-10-24(11-7-21)31-19-22-8-12-23(13-9-22)30-17-5-16-28-14-3-2-4-15-28/h6-13,20,27H,2-5,14-19H2,1H3,(H2,26,29)/t20-/m0/s1
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 21n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [125I]-Nalpha-MeHA from human H3 receptor expressed in HEK293 cell membranes by scintillation counting method

Bioorg Med Chem 26: 2573-2585 (2018)


Article DOI: 10.1016/j.bmc.2018.04.023
BindingDB Entry DOI: 10.7270/Q2TQ641P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50565200
PNG
(CHEMBL4795248)
Show SMILES Cl.COc1ccccc1N1CCN(CCCCC(=O)Nc2ccc(cc2)C(C)(C)C)CC1
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 21n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112437
BindingDB Entry DOI: 10.7270/Q2NS0ZP0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50565199
PNG
(CHEMBL4787400)
Show SMILES Cl.COc1ccccc1N1CCN(CCCCC(=O)Nc2cccc(c2)C(C)C)CC1
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 21n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112437
BindingDB Entry DOI: 10.7270/Q2NS0ZP0
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50272054
PNG
(CHEMBL4129589)
Show SMILES C(CCOc1cccc2ccccc12)CCN1CCCCCC1
Show InChI InChI=1S/C21H29NO/c1-2-7-16-22(15-6-1)17-8-3-9-18-23-21-14-10-12-19-11-4-5-13-20(19)21/h4-5,10-14H,1-3,6-9,15-18H2
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 22n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins

Bioorg Med Chem 26: 2573-2585 (2018)


Article DOI: 10.1016/j.bmc.2018.04.023
BindingDB Entry DOI: 10.7270/Q2TQ641P
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50405716
PNG
(CHEMBL4159018)
Show SMILES CC(C)(C)c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C19H21NO4S/c1-12(11-25)18(21)20-10-16(9-17(20)19(22)23)24-15-7-6-13-4-2-3-5-14(13)8-15/h2-8,12,16-17,25H,9-11H2,1H3,(H,22,23)/t12-,16+,17+/m1/s1
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 22n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation countin...

Eur J Med Chem 152: 223-234 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.043
BindingDB Entry DOI: 10.7270/Q2697632
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM50516522
PNG
(CHEMBL4447416)
Show SMILES CC(Oc1ccccc1Cl)c1nc(N)nc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C16H21ClN6O/c1-11(24-13-6-4-3-5-12(13)17)14-19-15(18)21-16(20-14)23-9-7-22(2)8-10-23/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20,21)
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 23n/an/an/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay

Eur J Med Chem 178: 740-751 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.022
BindingDB Entry DOI: 10.7270/Q22F7RSS
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50535224
PNG
(CHEMBL4540849)
Show SMILES OC(=O)C(O)=O.C(CCOc1ccc(cc1)-c1ccccc1)CCN1CCCCC1
Show InChI InChI=1S/C22H29NO/c1-4-10-20(11-5-1)21-12-14-22(15-13-21)24-19-9-3-8-18-23-16-6-2-7-17-23/h1,4-5,10-15H,2-3,6-9,16-19H2
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 25n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liqui...

Bioorg Med Chem 25: 5341-5354 (2017)


Article DOI: 10.1016/j.bmc.2017.07.058
BindingDB Entry DOI: 10.7270/Q29W0K0D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM50516521
PNG
(CHEMBL4557247)
Show SMILES CN1CCN(CC1)c1nc(N)nc(CSc2ccccc2)n1
Show InChI InChI=1S/C15H20N6S/c1-20-7-9-21(10-8-20)15-18-13(17-14(16)19-15)11-22-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,16,17,18,19)
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 26n/an/an/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay

Eur J Med Chem 178: 740-751 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.022
BindingDB Entry DOI: 10.7270/Q22F7RSS
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50565213
PNG
(CHEMBL4791207)
Show SMILES Cl.COc1ccccc1N1CCN(CCCCC(=O)Nc2cccc(c2)C(=O)OC(C)(C)C)CC1
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 29n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112437
BindingDB Entry DOI: 10.7270/Q2NS0ZP0
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50405709
PNG
(CHEMBL4165880)
Show SMILES CCC(C)(C)c1ccc(OCCCN2CCN(CC2)c2ccncc2)cc1
Show InChI InChI=1S/C18H23NO4S/c1-12(11-24-13(2)20)17(21)19-10-15(9-16(19)18(22)23)8-14-6-4-3-5-7-14/h3-7,12,15-16H,8-11H2,1-2H3,(H,22,23)/t12-,15+,16+/m1/s1
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 31n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation countin...

Eur J Med Chem 152: 223-234 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.043
BindingDB Entry DOI: 10.7270/Q2697632
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50565214
PNG
(CHEMBL4792591)
Show SMILES Cl.COc1ccccc1N1CCN(CCCCC(=O)Nc2ccccc2O)CC1
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 31n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112437
BindingDB Entry DOI: 10.7270/Q2NS0ZP0
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50272075
PNG
(CHEMBL4126298)
Show SMILES CC1CCCN(CCCCCOc2cccc3ccccc23)C1
Show InChI InChI=1S/C21H29NO/c1-18-9-8-15-22(17-18)14-5-2-6-16-23-21-13-7-11-19-10-3-4-12-20(19)21/h3-4,7,10-13,18H,2,5-6,8-9,14-17H2,1H3
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 33n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins

Bioorg Med Chem 26: 2573-2585 (2018)


Article DOI: 10.1016/j.bmc.2018.04.023
BindingDB Entry DOI: 10.7270/Q2TQ641P
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50535223
PNG
(CHEMBL4586133)
Show SMILES OC(=O)C(O)=O.C(CCOc1ccc(cc1)-c1ccccc1)CCN1CCCCCC1
Show InChI InChI=1S/C23H31NO/c1-2-8-18-24(17-7-1)19-9-4-10-20-25-23-15-13-22(14-16-23)21-11-5-3-6-12-21/h3,5-6,11-16H,1-2,4,7-10,17-20H2
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 34n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liqui...

Bioorg Med Chem 25: 5341-5354 (2017)


Article DOI: 10.1016/j.bmc.2017.07.058
BindingDB Entry DOI: 10.7270/Q29W0K0D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50565221
PNG
(CHEMBL4795807)
Show SMILES Cl.COc1ccccc1N1CCN(CCCCCC(=O)Nc2cccc(c2)C(C)C)CC1
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 34n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112437
BindingDB Entry DOI: 10.7270/Q2NS0ZP0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Rattus norvegicus (rat))		BDBM50157767
PNG
(CHEMBL376662 | N-(5-methoxy-1,2,3,4-tetrahydronaph...)
Show SMILES COc1cccc2C(CCCc12)NC(=O)CCCN1CCN(CC1)c1ccccc1OC
Show InChI InChI=1S/C26H35N3O3/c1-31-24-13-6-8-20-21(24)9-5-10-22(20)27-26(30)14-7-15-28-16-18-29(19-17-28)23-11-3-4-12-25(23)32-2/h3-4,6,8,11-13,22H,5,7,9-10,14-19H2,1-2H3,(H,27,30)
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 35n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]LSD from rat cloned 5HT7 receptor incubated for 60 mins by competitive binding assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112437
BindingDB Entry DOI: 10.7270/Q2NS0ZP0
More data for this
Ligand-Target Pair
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