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PubMed code 21486038

Compile data set for download or QSAR
Found 177 hits of Enzyme Inhibition Constant Data   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human SERT


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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2.80n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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3.70n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3A receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400899
PNG
(CHEMBL2204363)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2S/c1-13-6-7-16(14(18)12-13)21-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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7.30n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400901
PNG
(CHEMBL2204361)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2OS/c1-21-13-6-7-16(14(18)12-13)22-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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12n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400895
PNG
(CHEMBL2205051)
Show SMILES Cc1ccccc1Sc1ccccc1N1CCNCC1
Show InChI InChI=1S/C17H20N2S/c1-14-6-2-4-8-16(14)20-17-9-5-3-7-15(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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14n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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15n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400900
PNG
(CHEMBL2204362)
Show SMILES COc1cc(C)ccc1Sc1ccccc1N1CCNCC1
Show InChI InChI=1S/C18H22N2OS/c1-14-7-8-18(16(13-14)21-2)22-17-6-4-3-5-15(17)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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17n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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19n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(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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21n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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23n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400903
PNG
(CHEMBL2204359)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-5-6-15(13(18)11-12)21-16-4-2-1-3-14(16)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2
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26n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400906
PNG
(CHEMBL2205034)
Show SMILES Cc1ccc(Sc2ccccc2N2CCCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-15-8-9-18(16(2)14-15)22-19-7-4-3-6-17(19)21-12-5-10-20-11-13-21/h3-4,6-9,14,20H,5,10-13H2,1-2H3
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27n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400889
PNG
(CHEMBL2204357)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1C
Show InChI InChI=1S/C18H22N2S/c1-14-6-5-9-17(15(14)2)21-18-8-4-3-7-16(18)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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29n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400884
PNG
(CHEMBL2205041)
Show SMILES C1CN(CCN1)c1ccccc1Sc1ccccc1
Show InChI InChI=1S/C16H18N2S/c1-2-6-14(7-3-1)19-16-9-5-4-8-15(16)18-12-10-17-11-13-18/h1-9,17H,10-13H2
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30n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400889
PNG
(CHEMBL2204357)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1C
Show InChI InChI=1S/C18H22N2S/c1-14-6-5-9-17(15(14)2)21-18-8-4-3-7-16(18)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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31n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400895
PNG
(CHEMBL2205051)
Show SMILES Cc1ccccc1Sc1ccccc1N1CCNCC1
Show InChI InChI=1S/C17H20N2S/c1-14-6-2-4-8-16(14)20-17-9-5-3-7-15(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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32n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400904
PNG
(CHEMBL2204358)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)c(OC)c1
Show InChI InChI=1S/C18H22N2O2S/c1-21-14-7-8-18(16(13-14)22-2)23-17-6-4-3-5-15(17)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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32n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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33n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity at human 5HT1B receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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33n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400882
PNG
(CHEMBL2205043)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C16H17ClN2S/c17-13-5-7-14(8-6-13)20-16-4-2-1-3-15(16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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36n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400883
PNG
(CHEMBL2205042)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H20N2OS/c1-20-14-6-8-15(9-7-14)21-17-5-3-2-4-16(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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36n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400881
PNG
(CHEMBL2205044)
Show SMILES Fc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C16H17FN2S/c17-13-5-7-14(8-6-13)20-16-4-2-1-3-15(16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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39n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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39n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400880
PNG
(CHEMBL2205045)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H20N2S/c1-14-6-8-15(9-7-14)20-17-5-3-2-4-16(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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44n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400909
PNG
(CHEMBL2205031)
Show SMILES Cc1ccc(Sc2cc(C)ccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-14-5-7-18(16(3)12-14)22-19-13-15(2)4-6-17(19)21-10-8-20-9-11-21/h4-7,12-13,20H,8-11H2,1-3H3
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45n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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46n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human beta 1 adrenergic receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400896
PNG
(CHEMBL2205050)
Show SMILES COc1ccccc1Sc1ccccc1N1CCNCC1
Show InChI InChI=1S/C17H20N2OS/c1-20-15-7-3-5-9-17(15)21-16-8-4-2-6-14(16)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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52n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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53n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400881
PNG
(CHEMBL2205044)
Show SMILES Fc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C16H17FN2S/c17-13-5-7-14(8-6-13)20-16-4-2-1-3-15(16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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53n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400880
PNG
(CHEMBL2205045)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H20N2S/c1-14-6-8-15(9-7-14)20-17-5-3-2-4-16(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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56n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400896
PNG
(CHEMBL2205050)
Show SMILES COc1ccccc1Sc1ccccc1N1CCNCC1
Show InChI InChI=1S/C17H20N2OS/c1-20-15-7-3-5-9-17(15)21-16-8-4-2-6-14(16)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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59n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400898
PNG
(CHEMBL2205048)
Show SMILES COc1cccc(Sc2ccccc2N2CCNCC2)c1
Show InChI InChI=1S/C17H20N2OS/c1-20-14-5-4-6-15(13-14)21-17-8-3-2-7-16(17)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3
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62n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400884
PNG
(CHEMBL2205041)
Show SMILES C1CN(CCN1)c1ccccc1Sc1ccccc1
Show InChI InChI=1S/C16H18N2S/c1-2-6-14(7-3-1)19-16-9-5-4-8-15(16)18-12-10-17-11-13-18/h1-9,17H,10-13H2
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64n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400897
PNG
(CHEMBL2205049)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1
Show InChI InChI=1S/C17H20N2S/c1-14-5-4-6-15(13-14)20-17-8-3-2-7-16(17)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3
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64n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400905
PNG
(CHEMBL2205035)
Show SMILES Cc1ccc(Oc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2O/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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65n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400890
PNG
(CHEMBL2204356)
Show SMILES Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-4-3-7-15(16(12)18)21-14-6-2-1-5-13(14)20-10-8-19-9-11-20/h1-7,19H,8-11H2
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67n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400893
PNG
(CHEMBL2205053)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)cc1Cl
Show InChI InChI=1S/C16H16Cl2N2S/c17-13-6-5-12(11-14(13)18)21-16-4-2-1-3-15(16)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2
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68n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400891
PNG
(CHEMBL2204355)
Show SMILES COc1cccc(Sc2ccccc2N2CCNCC2)c1OC
Show InChI InChI=1S/C18H22N2O2S/c1-21-15-7-5-9-17(18(15)22-2)23-16-8-4-3-6-14(16)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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68n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400882
PNG
(CHEMBL2205043)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C16H17ClN2S/c17-13-5-7-14(8-6-13)20-16-4-2-1-3-15(16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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69n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400890
PNG
(CHEMBL2204356)
Show SMILES Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-4-3-7-15(16(12)18)21-14-6-2-1-5-13(14)20-10-8-19-9-11-20/h1-7,19H,8-11H2
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75n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400903
PNG
(CHEMBL2204359)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-5-6-15(13(18)11-12)21-16-4-2-1-3-14(16)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2
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78n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400899
PNG
(CHEMBL2204363)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2S/c1-13-6-7-16(14(18)12-13)21-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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78n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400891
PNG
(CHEMBL2204355)
Show SMILES COc1cccc(Sc2ccccc2N2CCNCC2)c1OC
Show InChI InChI=1S/C18H22N2O2S/c1-21-15-7-5-9-17(18(15)22-2)23-16-8-4-3-6-14(16)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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80n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400894
PNG
(CHEMBL2205052)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)cc1OC
Show InChI InChI=1S/C18H22N2O2S/c1-21-16-8-7-14(13-17(16)22-2)23-18-6-4-3-5-15(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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86n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400901
PNG
(CHEMBL2204361)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2OS/c1-21-13-6-7-16(14(18)12-13)22-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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94n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50400888
PNG
(CHEMBL2205037)
Show SMILES COc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1
Show InChI InChI=1S/C18H22N2OS/c1-14-3-8-18(17(13-14)20-11-9-19-10-12-20)22-16-6-4-15(21-2)5-7-16/h3-8,13,19H,9-12H2,1-2H3
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<100n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to rat alpha1 adrenergic receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50400888
PNG
(CHEMBL2205037)
Show SMILES COc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1
Show InChI InChI=1S/C18H22N2OS/c1-14-3-8-18(17(13-14)20-11-9-19-10-12-20)22-16-6-4-15(21-2)5-7-16/h3-8,13,19H,9-12H2,1-2H3
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<100n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2C receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400897
PNG
(CHEMBL2205049)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1
Show InChI InChI=1S/C17H20N2S/c1-14-5-4-6-15(13-14)20-17-8-3-2-7-16(17)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3
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100n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400893
PNG
(CHEMBL2205053)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)cc1Cl
Show InChI InChI=1S/C16H16Cl2N2S/c17-13-6-5-12(11-14(13)18)21-16-4-2-1-3-15(16)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2
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110n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400907
PNG
(CHEMBL2205033)
Show SMILES CN1CCN(CC1)c1ccccc1Sc1ccc(C)cc1C
Show InChI InChI=1S/C19H24N2S/c1-15-8-9-18(16(2)14-15)22-19-7-5-4-6-17(19)21-12-10-20(3)11-13-21/h4-9,14H,10-13H2,1-3H3
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120n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400883
PNG
(CHEMBL2205042)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H20N2OS/c1-20-14-6-8-15(9-7-14)21-17-5-3-2-4-16(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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130n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400907
PNG
(CHEMBL2205033)
Show SMILES CN1CCN(CC1)c1ccccc1Sc1ccc(C)cc1C
Show InChI InChI=1S/C19H24N2S/c1-15-8-9-18(16(2)14-15)22-19-7-5-4-6-17(19)21-12-10-20(3)11-13-21/h4-9,14H,10-13H2,1-3H3
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130n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400898
PNG
(CHEMBL2205048)
Show SMILES COc1cccc(Sc2ccccc2N2CCNCC2)c1
Show InChI InChI=1S/C17H20N2OS/c1-20-14-5-4-6-15(13-14)21-17-8-3-2-7-16(17)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3
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140n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400879
PNG
(CHEMBL2205046)
Show SMILES FC(F)(F)c1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H17F3N2S/c18-17(19,20)13-5-7-14(8-6-13)23-16-4-2-1-3-15(16)22-11-9-21-10-12-22/h1-8,21H,9-12H2
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140n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400910
PNG
(CHEMBL2204365)
Show SMILES Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-14-4-6-18(16(3)12-14)22-19-7-5-15(2)13-17(19)21-10-8-20-9-11-21/h4-7,12-13,20H,8-11H2,1-3H3
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150n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400894
PNG
(CHEMBL2205052)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)cc1OC
Show InChI InChI=1S/C18H22N2O2S/c1-21-16-8-7-14(13-17(16)22-2)23-18-6-4-3-5-15(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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160n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400911
PNG
(CHEMBL2204364)
Show SMILES Cc1ccc(Sc2cccc(C)c2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-14-7-8-17(16(3)13-14)22-18-6-4-5-15(2)19(18)21-11-9-20-10-12-21/h4-8,13,20H,9-12H2,1-3H3
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160n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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180n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H1 receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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180n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2C receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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180n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H2 receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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180n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2A receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400888
PNG
(CHEMBL2205037)
Show SMILES COc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1
Show InChI InChI=1S/C18H22N2OS/c1-14-3-8-18(17(13-14)20-11-9-19-10-12-20)22-16-6-4-15(21-2)5-7-16/h3-8,13,19H,9-12H2,1-2H3
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190n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400900
PNG
(CHEMBL2204362)
Show SMILES COc1cc(C)ccc1Sc1ccccc1N1CCNCC1
Show InChI InChI=1S/C18H22N2OS/c1-14-7-8-18(16(13-14)21-2)22-17-6-4-3-5-15(17)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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210n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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220n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT5A receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(RAT)
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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230n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT3A receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400879
PNG
(CHEMBL2205046)
Show SMILES FC(F)(F)c1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H17F3N2S/c18-17(19,20)13-5-7-14(8-6-13)23-16-4-2-1-3-15(16)22-11-9-21-10-12-22/h1-8,21H,9-12H2
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240n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400885
PNG
(CHEMBL2205040)
Show SMILES Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1
Show InChI InChI=1S/C18H22N2S/c1-14-3-6-16(7-4-14)21-18-8-5-15(2)13-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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260n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400905
PNG
(CHEMBL2205035)
Show SMILES Cc1ccc(Oc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2O/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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270n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400877
PNG
(CHEMBL2205036)
Show SMILES Cc1ccc(Sc2ccccc2)c(c1)N1CCNCC1
Show InChI InChI=1S/C17H20N2S/c1-14-7-8-17(20-15-5-3-2-4-6-15)16(13-14)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3
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310n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400906
PNG
(CHEMBL2205034)
Show SMILES Cc1ccc(Sc2ccccc2N2CCCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-15-8-9-18(16(2)14-15)22-19-7-4-3-6-17(19)21-12-5-10-20-11-13-21/h3-4,6-9,14,20H,5,10-13H2,1-2H3
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310n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400904
PNG
(CHEMBL2204358)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)c(OC)c1
Show InChI InChI=1S/C18H22N2O2S/c1-21-14-7-8-18(16(13-14)22-2)23-17-6-4-3-5-15(17)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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330n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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330n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT6 receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400911
PNG
(CHEMBL2204364)
Show SMILES Cc1ccc(Sc2cccc(C)c2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-14-7-8-17(16(3)13-14)22-18-6-4-5-15(2)19(18)21-11-9-20-10-12-21/h4-8,13,20H,9-12H2,1-3H3
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420n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400886
PNG
(CHEMBL2205039)
Show SMILES Cc1ccc(Sc2ccc(F)cc2)c(c1)N1CCNCC1
Show InChI InChI=1S/C17H19FN2S/c1-13-2-7-17(21-15-5-3-14(18)4-6-15)16(12-13)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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440n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400878
PNG
(CHEMBL2205047)
Show SMILES CC(C)(C)c1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C20H26N2S/c1-20(2,3)16-8-10-17(11-9-16)23-19-7-5-4-6-18(19)22-14-12-21-13-15-22/h4-11,21H,12-15H2,1-3H3
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450n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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450n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT7 receptor expressed in HEK-CNG cells assessed as effect on cAMP production by fluorescence based assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400887
PNG
(CHEMBL2205038)
Show SMILES Cc1ccc(Sc2ccc(Cl)cc2)c(c1)N1CCNCC1
Show InChI InChI=1S/C17H19ClN2S/c1-13-2-7-17(21-15-5-3-14(18)4-6-15)16(12-13)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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500n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400908
PNG
(CHEMBL2205032)
Show SMILES Cc1ccc(Sc2c(C)cccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-14-7-8-18(16(3)13-14)22-19-15(2)5-4-6-17(19)21-11-9-20-10-12-21/h4-8,13,20H,9-12H2,1-3H3
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540n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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560n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human beta 2 adrenergic receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400908
PNG
(CHEMBL2205032)
Show SMILES Cc1ccc(Sc2c(C)cccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-14-7-8-18(16(3)13-14)22-19-15(2)5-4-6-17(19)21-11-9-20-10-12-21/h4-8,13,20H,9-12H2,1-3H3
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670n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400877
PNG
(CHEMBL2205036)
Show SMILES Cc1ccc(Sc2ccccc2)c(c1)N1CCNCC1
Show InChI InChI=1S/C17H20N2S/c1-14-7-8-17(20-15-5-3-2-4-6-15)16(13-14)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3
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1.10E+3n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400886
PNG
(CHEMBL2205039)
Show SMILES Cc1ccc(Sc2ccc(F)cc2)c(c1)N1CCNCC1
Show InChI InChI=1S/C17H19FN2S/c1-13-2-7-17(21-15-5-3-14(18)4-6-15)16(12-13)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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1.10E+3n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400909
PNG
(CHEMBL2205031)
Show SMILES Cc1ccc(Sc2cc(C)ccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-14-5-7-18(16(3)12-14)22-19-13-15(2)4-6-17(19)21-10-8-20-9-11-21/h4-7,12-13,20H,8-11H2,1-3H3
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1.40E+3n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400878
PNG
(CHEMBL2205047)
Show SMILES CC(C)(C)c1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C20H26N2S/c1-20(2,3)16-8-10-17(11-9-16)23-19-7-5-4-6-18(19)22-14-12-21-13-15-22/h4-11,21H,12-15H2,1-3H3
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2.50E+3n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400887
PNG
(CHEMBL2205038)
Show SMILES Cc1ccc(Sc2ccc(Cl)cc2)c(c1)N1CCNCC1
Show InChI InChI=1S/C17H19ClN2S/c1-13-2-7-17(21-15-5-3-14(18)4-6-15)16(12-13)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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2.50E+3n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400910
PNG
(CHEMBL2204365)
Show SMILES Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-14-4-6-18(16(3)12-14)22-19-7-5-15(2)13-17(19)21-10-8-20-9-11-21/h4-7,12-13,20H,8-11H2,1-3H3
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2.70E+3n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400885
PNG
(CHEMBL2205040)
Show SMILES Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1
Show InChI InChI=1S/C18H22N2S/c1-14-3-6-16(7-4-14)21-18-8-5-15(2)13-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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2.80E+3n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400888
PNG
(CHEMBL2205037)
Show SMILES COc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1
Show InChI InChI=1S/C18H22N2OS/c1-14-3-8-18(17(13-14)20-11-9-19-10-12-20)22-16-6-4-15(21-2)5-7-16/h3-8,13,19H,9-12H2,1-2H3
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4.00E+3n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(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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>1.00E+4n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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n/an/a 0.0900n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT3A receptor expressed in xenopus oocytes assessed as inhibition of 5HT-induced effect by electrophysiological method


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(RAT)
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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n/an/a 0.160n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT3A receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(RAT)
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 0.180n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT3A receptor


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
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n/an/a 3.90n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400901
PNG
(CHEMBL2204361)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2OS/c1-21-13-6-7-16(14(18)12-13)22-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400889
PNG
(CHEMBL2204357)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1C
Show InChI InChI=1S/C18H22N2S/c1-14-6-5-9-17(15(14)2)21-18-8-4-3-7-16(18)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400893
PNG
(CHEMBL2205053)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)cc1Cl
Show InChI InChI=1S/C16H16Cl2N2S/c17-13-6-5-12(11-14(13)18)21-16-4-2-1-3-15(16)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400903
PNG
(CHEMBL2204359)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-5-6-15(13(18)11-12)21-16-4-2-1-3-14(16)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 5.30n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 5.40n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Binding affinity to human SERT


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 5.80n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400879
PNG
(CHEMBL2205046)
Show SMILES FC(F)(F)c1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H17F3N2S/c18-17(19,20)13-5-7-14(8-6-13)23-16-4-2-1-3-15(16)22-11-9-21-10-12-22/h1-8,21H,9-12H2
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n/an/a 6.90n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400904
PNG
(CHEMBL2204358)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)c(OC)c1
Show InChI InChI=1S/C18H22N2O2S/c1-21-14-7-8-18(16(13-14)22-2)23-17-6-4-3-5-15(17)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400888
PNG
(CHEMBL2205037)
Show SMILES COc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1
Show InChI InChI=1S/C18H22N2OS/c1-14-3-8-18(17(13-14)20-11-9-19-10-12-20)22-16-6-4-15(21-2)5-7-16/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400883
PNG
(CHEMBL2205042)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H20N2OS/c1-20-14-6-8-15(9-7-14)21-17-5-3-2-4-16(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400887
PNG
(CHEMBL2205038)
Show SMILES Cc1ccc(Sc2ccc(Cl)cc2)c(c1)N1CCNCC1
Show InChI InChI=1S/C17H19ClN2S/c1-13-2-7-17(21-15-5-3-14(18)4-6-15)16(12-13)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400899
PNG
(CHEMBL2204363)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2S/c1-13-6-7-16(14(18)12-13)21-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400900
PNG
(CHEMBL2204362)
Show SMILES COc1cc(C)ccc1Sc1ccccc1N1CCNCC1
Show InChI InChI=1S/C18H22N2OS/c1-14-7-8-18(16(13-14)21-2)22-17-6-4-3-5-15(17)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT3A receptor expressed in xenopus oocytes assessed as inhibition of 5HT-induced effect by electrophysiological method


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400882
PNG
(CHEMBL2205043)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C16H17ClN2S/c17-13-5-7-14(8-6-13)20-16-4-2-1-3-15(16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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n/an/a 13n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400894
PNG
(CHEMBL2205052)
Show SMILES COc1ccc(Sc2ccccc2N2CCNCC2)cc1OC
Show InChI InChI=1S/C18H22N2O2S/c1-21-16-8-7-14(13-17(16)22-2)23-18-6-4-3-5-15(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400890
PNG
(CHEMBL2204356)
Show SMILES Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-4-3-7-15(16(12)18)21-14-6-2-1-5-13(14)20-10-8-19-9-11-20/h1-7,19H,8-11H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400880
PNG
(CHEMBL2205045)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H20N2S/c1-14-6-8-15(9-7-14)20-17-5-3-2-4-16(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400885
PNG
(CHEMBL2205040)
Show SMILES Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1
Show InChI InChI=1S/C18H22N2S/c1-14-3-6-16(7-4-14)21-18-8-5-15(2)13-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50400890
PNG
(CHEMBL2204356)
Show SMILES Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-4-3-7-15(16(12)18)21-14-6-2-1-5-13(14)20-10-8-19-9-11-20/h1-7,19H,8-11H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of DAT-mediated [3H]DA in rat synaptomsomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400910
PNG
(CHEMBL2204365)
Show SMILES Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-14-4-6-18(16(3)12-14)22-19-7-5-15(2)13-17(19)21-10-8-20-9-11-21/h4-7,12-13,20H,8-11H2,1-3H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50400882
PNG
(CHEMBL2205043)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C16H17ClN2S/c17-13-5-7-14(8-6-13)20-16-4-2-1-3-15(16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of DAT-mediated [3H]DA in rat synaptomsomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400891
PNG
(CHEMBL2204355)
Show SMILES COc1cccc(Sc2ccccc2N2CCNCC2)c1OC
Show InChI InChI=1S/C18H22N2O2S/c1-21-15-7-5-9-17(18(15)22-2)23-16-8-4-3-6-14(16)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400911
PNG
(CHEMBL2204364)
Show SMILES Cc1ccc(Sc2cccc(C)c2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-14-7-8-17(16(3)13-14)22-18-6-4-5-15(2)19(18)21-11-9-20-10-12-21/h4-8,13,20H,9-12H2,1-3H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50400882
PNG
(CHEMBL2205043)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C16H17ClN2S/c17-13-5-7-14(8-6-13)20-16-4-2-1-3-15(16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of DAT-mediated [3H]DA in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400895
PNG
(CHEMBL2205051)
Show SMILES Cc1ccccc1Sc1ccccc1N1CCNCC1
Show InChI InChI=1S/C17H20N2S/c1-14-6-2-4-8-16(14)20-17-9-5-3-7-15(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400898
PNG
(CHEMBL2205048)
Show SMILES COc1cccc(Sc2ccccc2N2CCNCC2)c1
Show InChI InChI=1S/C17H20N2OS/c1-20-14-5-4-6-15(13-14)21-17-8-3-2-7-16(17)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400897
PNG
(CHEMBL2205049)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1
Show InChI InChI=1S/C17H20N2S/c1-14-5-4-6-15(13-14)20-17-8-3-2-7-16(17)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400881
PNG
(CHEMBL2205044)
Show SMILES Fc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C16H17FN2S/c17-13-5-7-14(8-6-13)20-16-4-2-1-3-15(16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400886
PNG
(CHEMBL2205039)
Show SMILES Cc1ccc(Sc2ccc(F)cc2)c(c1)N1CCNCC1
Show InChI InChI=1S/C17H19FN2S/c1-13-2-7-17(21-15-5-3-14(18)4-6-15)16(12-13)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50400880
PNG
(CHEMBL2205045)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H20N2S/c1-14-6-8-15(9-7-14)20-17-5-3-2-4-16(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of DAT-mediated [3H]DA in rat synaptomsomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of DAT-mediated [3H]DA in rat synaptomsomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400906
PNG
(CHEMBL2205034)
Show SMILES Cc1ccc(Sc2ccccc2N2CCCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-15-8-9-18(16(2)14-15)22-19-7-4-3-6-17(19)21-12-5-10-20-11-13-21/h3-4,6-9,14,20H,5,10-13H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400877
PNG
(CHEMBL2205036)
Show SMILES Cc1ccc(Sc2ccccc2)c(c1)N1CCNCC1
Show InChI InChI=1S/C17H20N2S/c1-14-7-8-17(20-15-5-3-2-4-6-15)16(13-14)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50400889
PNG
(CHEMBL2204357)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1C
Show InChI InChI=1S/C18H22N2S/c1-14-6-5-9-17(15(14)2)21-18-8-4-3-7-16(18)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of DAT-mediated [3H]DA in rat synaptomsomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400909
PNG
(CHEMBL2205031)
Show SMILES Cc1ccc(Sc2cc(C)ccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-14-5-7-18(16(3)12-14)22-19-13-15(2)4-6-17(19)21-10-8-20-9-11-21/h4-7,12-13,20H,8-11H2,1-3H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400905
PNG
(CHEMBL2205035)
Show SMILES Cc1ccc(Oc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2O/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50400903
PNG
(CHEMBL2204359)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-5-6-15(13(18)11-12)21-16-4-2-1-3-14(16)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of DAT-mediated [3H]DA in rat synaptomsomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50400899
PNG
(CHEMBL2204363)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2S/c1-13-6-7-16(14(18)12-13)21-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of DAT-mediated [3H]DA in rat synaptomsomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400896
PNG
(CHEMBL2205050)
Show SMILES COc1ccccc1Sc1ccccc1N1CCNCC1
Show InChI InChI=1S/C17H20N2OS/c1-20-15-7-3-5-9-17(15)21-16-8-4-2-6-14(16)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400884
PNG
(CHEMBL2205041)
Show SMILES C1CN(CCN1)c1ccccc1Sc1ccccc1
Show InChI InChI=1S/C16H18N2S/c1-2-6-14(7-3-1)19-16-9-5-4-8-15(16)18-12-10-17-11-13-18/h1-9,17H,10-13H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50400882
PNG
(CHEMBL2205043)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C16H17ClN2S/c17-13-5-7-14(8-6-13)20-16-4-2-1-3-15(16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectro...


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50400890
PNG
(CHEMBL2204356)
Show SMILES Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-4-3-7-15(16(12)18)21-14-6-2-1-5-13(14)20-10-8-19-9-11-20/h1-7,19H,8-11H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectro...


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400908
PNG
(CHEMBL2205032)
Show SMILES Cc1ccc(Sc2c(C)cccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C19H24N2S/c1-14-7-8-18(16(3)13-14)22-19-15(2)5-4-6-17(19)21-11-9-20-10-12-21/h4-8,13,20H,9-12H2,1-3H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400907
PNG
(CHEMBL2205033)
Show SMILES CN1CCN(CC1)c1ccccc1Sc1ccc(C)cc1C
Show InChI InChI=1S/C19H24N2S/c1-15-8-9-18(16(2)14-15)22-19-7-5-4-6-17(19)21-12-10-20(3)11-13-21/h4-9,14H,10-13H2,1-3H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of DAT-mediated [3H]DA in rat synaptomsomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50400903
PNG
(CHEMBL2204359)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-5-6-15(13(18)11-12)21-16-4-2-1-3-14(16)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectro...


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
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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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50400899
PNG
(CHEMBL2204363)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2S/c1-13-6-7-16(14(18)12-13)21-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectro...


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50400878
PNG
(CHEMBL2205047)
Show SMILES CC(C)(C)c1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C20H26N2S/c1-20(2,3)16-8-10-17(11-9-16)23-19-7-5-4-6-18(19)22-14-12-21-13-15-22/h4-11,21H,12-15H2,1-3H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50400880
PNG
(CHEMBL2205045)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H20N2S/c1-14-6-8-15(9-7-14)20-17-5-3-2-4-16(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectro...


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectro...


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50400889
PNG
(CHEMBL2204357)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1C
Show InChI InChI=1S/C18H22N2S/c1-14-6-5-9-17(15(14)2)21-18-8-4-3-7-16(18)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectro...


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50400903
PNG
(CHEMBL2204359)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-5-6-15(13(18)11-12)21-16-4-2-1-3-14(16)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50400899
PNG
(CHEMBL2204363)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2S/c1-13-6-7-16(14(18)12-13)21-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50400890
PNG
(CHEMBL2204356)
Show SMILES Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-4-3-7-15(16(12)18)21-14-6-2-1-5-13(14)20-10-8-19-9-11-20/h1-7,19H,8-11H2
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50400882
PNG
(CHEMBL2205043)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C16H17ClN2S/c17-13-5-7-14(8-6-13)20-16-4-2-1-3-15(16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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n/an/a 6.80E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50400889
PNG
(CHEMBL2204357)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1C
Show InChI InChI=1S/C18H22N2S/c1-14-6-5-9-17(15(14)2)21-18-8-4-3-7-16(18)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectro...


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50400880
PNG
(CHEMBL2205045)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H20N2S/c1-14-6-8-15(9-7-14)20-17-5-3-2-4-16(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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n/an/a 1.60E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50400889
PNG
(CHEMBL2204357)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1C
Show InChI InChI=1S/C18H22N2S/c1-14-6-5-9-17(15(14)2)21-18-8-4-3-7-16(18)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 2.60E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50400903
PNG
(CHEMBL2204359)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-5-6-15(13(18)11-12)21-16-4-2-1-3-14(16)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2
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n/an/a 2.70E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50400882
PNG
(CHEMBL2205043)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C16H17ClN2S/c17-13-5-7-14(8-6-13)20-16-4-2-1-3-15(16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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n/an/a 3.10E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50400890
PNG
(CHEMBL2204356)
Show SMILES Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-4-3-7-15(16(12)18)21-14-6-2-1-5-13(14)20-10-8-19-9-11-20/h1-7,19H,8-11H2
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n/an/a 3.20E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50400892
PNG
(CHEMBL2205054)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 3.40E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50400899
PNG
(CHEMBL2204363)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2S/c1-13-6-7-16(14(18)12-13)21-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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n/an/a 3.40E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50400903
PNG
(CHEMBL2204359)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-5-6-15(13(18)11-12)21-16-4-2-1-3-14(16)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2
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n/an/a 3.40E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 3.90E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50400899
PNG
(CHEMBL2204363)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN2S/c1-13-6-7-16(14(18)12-13)21-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50400889
PNG
(CHEMBL2204357)
Show SMILES Cc1cccc(Sc2ccccc2N2CCNCC2)c1C
Show InChI InChI=1S/C18H22N2S/c1-14-6-5-9-17(15(14)2)21-18-8-4-3-7-16(18)20-12-10-19-11-13-20/h3-9,19H,10-13H2,1-2H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50400880
PNG
(CHEMBL2205045)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H20N2S/c1-14-6-8-15(9-7-14)20-17-5-3-2-4-16(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50400890
PNG
(CHEMBL2204356)
Show SMILES Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
Show InChI InChI=1S/C16H16Cl2N2S/c17-12-4-3-7-15(16(12)18)21-14-6-2-1-5-13(14)20-10-8-19-9-11-20/h1-7,19H,8-11H2
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n/an/a 4.00E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50400880
PNG
(CHEMBL2205045)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C17H20N2S/c1-14-6-8-15(9-7-14)20-17-5-3-2-4-16(17)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50400882
PNG
(CHEMBL2205043)
Show SMILES Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
Show InChI InChI=1S/C16H17ClN2S/c17-13-5-7-14(8-6-13)20-16-4-2-1-3-15(16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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n/an/a 5.30E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/an/an/a 120n/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Partial agonist activity at human 5HT1B receptor expressed in CHO cells assessed as [35S]GTPgammaS binding


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as [35S]GTPgammaS binding


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50400902
PNG
(1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine...)
Show SMILES Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Show InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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n/an/an/an/a 2.10E+3n/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Agonist activity at human 5HT3A receptor expressed in xenopus oocytes by electrophysiological method


J Med Chem 54: 3206-21 (2011)


Article DOI: 10.1021/jm101459g
BindingDB Entry DOI: 10.7270/Q2W37XFC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%