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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 324.4
BDBM50121975
Purchase
Wt: 324.3
BDBM50446172
Wt: 334.2
BDBM50446177
Wt: 338.3
BDBM50134443
Wt: 339.3
BDBM50148728
Wt: 336.2
BDBM50148831
Wt: 275.7
BDBM50148852
Wt: 319.3
BDBM50154943
Wt: 324.7
BDBM50201022
Wt: 308.3
BDBM50206243
Wt: 338.7
BDBM50201021
Wt: 338.7
BDBM50201024
Wt: 324.7
BDBM50201023
Wt: 308.7
BDBM50201025
Wt: 308.2
BDBM50201028
Displayed 1 to 15 (of 509 total )  |  Next  |  Last  >>

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

Found 183 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
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50206243
PNG
(CHEMBL3918431)
Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2
Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1
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4.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr54-alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes co-expressing human RIC3 measured after 2 hrs...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50148831
PNG
(CHEMBL3770342)
Show SMILES NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
Show InChI InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
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6.20n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences, Beijing

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method


J Med Chem 59: 707-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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9.80n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by Lineweaver-Burk plot


J Med Chem 52: 626-36 (2009)


Article DOI: 10.1021/jm801084u
BindingDB Entry DOI: 10.7270/Q29C6X9P
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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27n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2C receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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29n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2C receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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30n/an/an/an/an/an/an/an/a



University of Leicester

Curated by ChEMBL


Assay Description
Binding affinity for cytochrome P450 2D6


J Med Chem 47: 5340-6 (2004)


Article DOI: 10.1021/jm049934e
BindingDB Entry DOI: 10.7270/Q2R49RJH
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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68n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2B receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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69n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2B receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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111n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT6 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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115n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT6 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50148831
PNG
(CHEMBL3770342)
Show SMILES NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
Show InChI InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
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156n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences, Beijing

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5-HT2C receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method


J Med Chem 59: 707-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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166n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-2A adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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195n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor (unknown origin) by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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201n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor (unknown origin) by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50148831
PNG
(CHEMBL3770342)
Show SMILES NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
Show InChI InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
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211n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences, Beijing

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method


J Med Chem 59: 707-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50148831
PNG
(CHEMBL3770342)
Show SMILES NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
Show InChI InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
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227n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences, Beijing

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5-HT5A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method


J Med Chem 59: 707-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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275n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-2C adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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278n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-2C adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50148831
PNG
(CHEMBL3770342)
Show SMILES NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
Show InChI InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
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320n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences, Beijing

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method


J Med Chem 59: 707-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens)
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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380n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-2B adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50148831
PNG
(CHEMBL3770342)
Show SMILES NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
Show InChI InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
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401n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences, Beijing

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5-HT7A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method


J Med Chem 59: 707-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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661n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-2A adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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750n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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MMDB

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807n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human beta-2 adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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MMDB

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813n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human beta-2 adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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933n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.02E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.26E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human SERT by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.26E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human SERT by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.27E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens)
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.55E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-2B adrenergic receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.57E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin) by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.59E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin) by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.69E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D4 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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1.70E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D4 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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2.60E+3n/an/an/an/an/an/an/an/a



Bulgarian Academy of Sciences

Curated by ChEMBL


Assay Description
High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity model


J Med Chem 45: 5671-86 (2002)


Article DOI: 10.1021/jm020941h
BindingDB Entry DOI: 10.7270/Q23B60VG
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens)
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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2.82E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human muscarinic acetylcholine M5 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens)
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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2.84E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human muscarinic acetylcholine M5 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50148831
PNG
(CHEMBL3770342)
Show SMILES NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
Show InChI InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
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2.90E+3n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences, Beijing

Curated by ChEMBL


Assay Description
Displacement of [3H]GR127543 from 5-HT1D receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method


J Med Chem 59: 707-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50148831
PNG
(CHEMBL3770342)
Show SMILES NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
Show InChI InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
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3.03E+3n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences, Beijing

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5-HT6 receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method


J Med Chem 59: 707-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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3.39E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to histamine H2 receptor (unknown origin) by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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3.39E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to histamine H2 receptor (unknown origin) by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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4.90E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D2 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50148852
PNG
(CHEMBL3769968)
Show SMILES Cl.NCC1CC1c1cc(F)c(F)cc1OCC=C
Show InChI InChI=1S/C13H15F2NO.ClH/c1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;/h2,5-6,8-9H,1,3-4,7,16H2;1H
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4.90E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D2 receptor by radioligand binding assay


J Med Chem 59: 578-91 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01153
BindingDB Entry DOI: 10.7270/Q28C9Z4P
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Bulgarian Academy of Sciences

Curated by ChEMBL


Assay Description
Concentration giving half of the maximal ATPase activity calculated for the high-affinity binding site of the CHO P-Glycoprotein (P-gp) in two-affini...


J Med Chem 45: 5671-86 (2002)


Article DOI: 10.1021/jm020941h
BindingDB Entry DOI: 10.7270/Q23B60VG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50148831
PNG
(CHEMBL3770342)
Show SMILES NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
Show InChI InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences, Beijing

Curated by ChEMBL


Assay Description
Displacement of [3H]GR127543 from 5-HT1B receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method


J Med Chem 59: 707-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens)
BDBM50148831
PNG
(CHEMBL3770342)
Show SMILES NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
Show InChI InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences, Beijing

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-HT from 5-HT1E receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method


J Med Chem 59: 707-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50148831
PNG
(CHEMBL3770342)
Show SMILES NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
Show InChI InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences, Beijing

Curated by ChEMBL


Assay Description
Displacement of [3H]LY278584 from 5-HT3 receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method


J Med Chem 59: 707-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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n/an/a 0.0180n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Eur J Med Chem 101: 627-39 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.029
BindingDB Entry DOI: 10.7270/Q2QF8VPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal CYP2D6 using {3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4-methylcoumarin} as substrate assessed as ...


J Med Chem 56: 7851-61 (2013)


Article DOI: 10.1021/jm400766k
BindingDB Entry DOI: 10.7270/Q290257C
More data for this
Ligand-Target Pair
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