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PubMed code 22589534

Compile data set for download or QSAR
Found 28 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
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92414
PNG
(PU01)
Show SMILES Nc1nc(SCc2cccc3ccccc23)c2[nH]cnc2n1
Show InChI InChI=1S/C16H13N5S/c17-16-20-14-13(18-9-19-14)15(21-16)22-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H3,17,18,19,20,21)
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n/an/a 490n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92415
PNG
(PU02)
Show SMILES C(Sc1ncnc2nc[nH]c12)c1cccc2ccccc12
Show InChI InChI=1S/C16H12N4S/c1-2-7-13-11(4-1)5-3-6-12(13)8-21-16-14-15(18-9-17-14)19-10-20-16/h1-7,9-10H,8H2,(H,17,18,19,20)
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n/an/a 1.30E+3n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92416
PNG
(PU03)
Show SMILES Clc1ccccc1CSc1ncnc2nc[nH]c12
Show InChI InChI=1S/C12H9ClN4S/c13-9-4-2-1-3-8(9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)
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n/an/a 2.80E+3n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92436
PNG
(PY01)
Show SMILES CCOc1ccc(CSc2ncnc(SCc3ccc(OCC)cc3)c2N)cc1
Show InChI InChI=1S/C22H25N3O2S2/c1-3-26-18-9-5-16(6-10-18)13-28-21-20(23)22(25-15-24-21)29-14-17-7-11-19(12-8-17)27-4-2/h5-12,15H,3-4,13-14,23H2,1-2H3
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n/an/a 3.40E+3n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM56655
PNG
(4-(benzylthio)thieno[2,3-d]pyrimidine | 4-(phenylm...)
Show SMILES C(Sc1ncnc2sccc12)c1ccccc1
Show InChI InChI=1S/C13H10N2S2/c1-2-4-10(5-3-1)8-17-13-11-6-7-16-12(11)14-9-15-13/h1-7,9H,8H2
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n/an/a 9.00E+3n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92424
PNG
(TH01)
Show SMILES Fc1ccccc1CSc1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C17H15FN2S2/c18-13-7-3-1-5-11(13)9-21-16-15-12-6-2-4-8-14(12)22-17(15)20-10-19-16/h1,3,5,7,10H,2,4,6,8-9H2
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n/an/a 1.20E+4n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92425
PNG
(TH02)
Show SMILES C(Sc1ncnc2sc3CCCCc3c12)c1ccccc1
Show InChI InChI=1S/C17H16N2S2/c1-2-6-12(7-3-1)10-20-16-15-13-8-4-5-9-14(13)21-17(15)19-11-18-16/h1-3,6-7,11H,4-5,8-10H2
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n/an/a 1.40E+4n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92418
PNG
(PU05)
Show SMILES C(Sc1ncnc2nc[nH]c12)c1ccccc1
Show InChI InChI=1S/C12H10N4S/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h1-5,7-8H,6H2,(H,13,14,15,16)
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n/an/a 3.00E+4n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92426
PNG
(TH03)
Show SMILES C(Sc1ncnc2sc3CCCc3c12)c1ccccc1
Show InChI InChI=1S/C16H14N2S2/c1-2-5-11(6-3-1)9-19-15-14-12-7-4-8-13(12)20-16(14)18-10-17-15/h1-3,5-6,10H,4,7-9H2
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n/an/a 3.00E+4n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92437
PNG
(PY02)
Show SMILES CC(=O)c1c(N)nc(nc1SCc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H17N3OS/c1-13(23)16-17(20)21-18(15-10-6-3-7-11-15)22-19(16)24-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H2,20,21,22)
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n/an/a 3.00E+4n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92429
PNG
(TH06)
Show SMILES Cc1sc2ncnc(SCc3ccc(C)cc3)c2c1C
Show InChI InChI=1S/C16H16N2S2/c1-10-4-6-13(7-5-10)8-19-15-14-11(2)12(3)20-16(14)18-9-17-15/h4-7,9H,8H2,1-3H3
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n/an/a 3.00E+4n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92428
PNG
(TH05)
Show SMILES Cc1sc2ncnc(SCc3c(Cl)cccc3Cl)c2c1C
Show InChI InChI=1S/C15H12Cl2N2S2/c1-8-9(2)21-15-13(8)14(18-7-19-15)20-6-10-11(16)4-3-5-12(10)17/h3-5,7H,6H2,1-2H3
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n/an/a 3.00E+4n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92433
PNG
(TH11)
Show SMILES O=Cc1ccc(Oc2ncnc3sc(cc23)-c2ccccc2)cc1
Show InChI InChI=1S/C19H12N2O2S/c22-11-13-6-8-15(9-7-13)23-18-16-10-17(14-4-2-1-3-5-14)24-19(16)21-12-20-18/h1-12H
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n/an/a>1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92440
PNG
(PY05)
Show SMILES Cc1cc(C)c2c(n1)sc1c(SCc3ccccc3)nc(C)nc21
Show InChI InChI=1S/C19H17N3S2/c1-11-9-12(2)20-18-15(11)16-17(24-18)19(22-13(3)21-16)23-10-14-7-5-4-6-8-14/h4-9H,10H2,1-3H3
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n/an/a 1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92421
PNG
(PU08)
Show SMILES CSc1ncnc2nc[nH]c12
Show InChI InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
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n/an/a>1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92417
PNG
(PU04)
Show SMILES C(Sc1ncnc2nc[nH]c12)c1ccc2OCOc2c1
Show InChI InChI=1S/C13H10N4O2S/c1-2-9-10(19-7-18-9)3-8(1)4-20-13-11-12(15-5-14-11)16-6-17-13/h1-3,5-6H,4,7H2,(H,14,15,16,17)
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n/an/a 1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92432
PNG
(TH10)
Show SMILES CC(=O)CSc1ncnc2sc(cc12)-c1ccccc1
Show InChI InChI=1S/C15H12N2OS2/c1-10(18)8-19-14-12-7-13(11-5-3-2-4-6-11)20-15(12)17-9-16-14/h2-7,9H,8H2,1H3
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n/an/a>1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92431
PNG
(TH09)
Show SMILES Cc1nc(SCc2ccccc2)c2cc(sc2n1)-c1ccccc1
Show InChI InChI=1S/C20H16N2S2/c1-14-21-19(23-13-15-8-4-2-5-9-15)17-12-18(24-20(17)22-14)16-10-6-3-7-11-16/h2-12H,13H2,1H3
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n/an/a 1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92430
PNG
(TH08)
Show SMILES Cc1cc2c(NCc3ccccc3)ncnc2s1
Show InChI InChI=1S/C14H13N3S/c1-10-7-12-13(16-9-17-14(12)18-10)15-8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,15,16,17)
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n/an/a>1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92420
PNG
(PU07)
Show SMILES Cc1ccccc1CSc1nc2nc[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C13H10N4OS/c1-8-4-2-3-5-9(8)6-19-13-16-11-10(12(18)17-13)14-7-15-11/h2-5,7H,6H2,1H3
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n/an/a>1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92419
PNG
(PU06)
Show SMILES Nc1ncnc2nc(SCc3ccccc3Cl)[nH]c12
Show InChI InChI=1S/C12H10ClN5S/c13-8-4-2-1-3-7(8)5-19-12-17-9-10(14)15-6-16-11(9)18-12/h1-4,6H,5H2,(H3,14,15,16,17,18)
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n/an/a>1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92435
PNG
(TH13)
Show SMILES CSc1ncnc2sc(C)cc12
Show InChI InChI=1S/C8H8N2S2/c1-5-3-6-7(11-2)9-4-10-8(6)12-5/h3-4H,1-2H3
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n/an/a>1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92427
PNG
(TH04)
Show SMILES C(Sc1ncnc2scc(-c3ccccc3)c12)c1ccccc1
Show InChI InChI=1S/C19H14N2S2/c1-3-7-14(8-4-1)11-22-18-17-16(15-9-5-2-6-10-15)12-23-19(17)21-13-20-18/h1-10,12-13H,11H2
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n/an/a 1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92422
PNG
(CHEMBL407391 | PU09)
Show SMILES CN(C)c1ncnc2nc[nH]c12
Show InChI InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)
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n/an/a>1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92438
PNG
(PY03)
Show SMILES Fc1ccccc1CSc1ncnc2c3ccccc3oc12
Show InChI InChI=1S/C17H11FN2OS/c18-13-7-3-1-5-11(13)9-22-17-16-15(19-10-20-17)12-6-2-4-8-14(12)21-16/h1-8,10H,9H2
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n/an/a>1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92434
PNG
(TH12)
Show SMILES CNc1ncnc2sc(C)c(C)c12
Show InChI InChI=1S/C9H11N3S/c1-5-6(2)13-9-7(5)8(10-3)11-4-12-9/h4H,1-3H3,(H,10,11,12)
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n/an/a>1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92439
PNG
(PY04)
Show SMILES CN(C)c1ccnc2sc3c(SCc4ccc(Cl)cc4)ncnc3c12
Show InChI InChI=1S/C18H15ClN4S2/c1-23(2)13-7-8-20-17-14(13)15-16(25-17)18(22-10-21-15)24-9-11-3-5-12(19)6-4-11/h3-8,10H,9H2,1-2H3
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n/an/a 1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM92423
PNG
(PU10)
Show SMILES Cc1ncnc2nc[nH]c12
Show InChI InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.437



University of Copenhagen



Assay Description
The screening of the compound library at the h5-HT3A-HEK293 cell line and the subsequent functional characterization of the compounds were performed ...


J Biol Chem 287: 25241-54 (2012)


Article DOI: 10.1074/jbc.M112.360370
BindingDB Entry DOI: 10.7270/Q2N29VHP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%