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Compile Data Set for Download or QSAR

Found 19 hits of ic50 for monomerid = 94597   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histamine H1 receptor


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Dainippon Sumitomo Phrama. Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting


Bioorg Med Chem Lett 19: 2766-71 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.124
BindingDB Entry DOI: 10.7270/Q2GM87BK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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US Patent
n/an/a 2.30E+3n/an/an/an/an/an/a



BRIDGE PHARMA, INC.

US Patent


Assay Description
The specific binding of the radioactive ligand to the receptor was defined as the difference between total binding and nonspecific binding, determine...


US Patent US9333199 (2016)


BindingDB Entry DOI: 10.7270/Q2639NMV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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US Patent
n/an/a 2.30E+3n/an/an/an/an/an/a



BRIDGE PHARMA, INC.

US Patent


Assay Description
Affinities of the test compounds for peripheral human histamine H-4-receptors were assessed using receptor-binding assays. The specific binding of th...


US Patent US9138431 (2015)


BindingDB Entry DOI: 10.7270/Q26W98WT
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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5.20E+3n/a 8.00E+3n/an/an/an/an/an/a



Ataturk University



Assay Description
Ketotifen, dacarbazine, thiocolchicoside, meloxicam, methotrexate, furosemide, olanzapine, methylprednizolone acetate, paricalcitol, ritodrine hydroc...


J Enzyme Inhib Med Chem 25: 871-5 (2010)


Article DOI: 10.3109/14756360903489581
BindingDB Entry DOI: 10.7270/Q24M93D3
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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8.30E+3n/a 8.40E+3n/an/an/an/an/an/a



Ataturk University



Assay Description
In order to determine the effects of some drugs on human 6PGD, concentrations of ketotifen (0.0018-0.0282 mM), dacarbazine (0.0049-0.054 mM), meloxic...


J Enzyme Inhib Med Chem 25: 476-9 (2010)


Article DOI: 10.3109/14756360903257900
BindingDB Entry DOI: 10.7270/Q21V5CV6
More data for this
Ligand-Target Pair
Glutathione reductase, mitochondrial


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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800 -34.8 1.20E+4n/an/an/an/a8.025



Ataturk University



Assay Description
GR activity was determined by the method of Carlberg and Mannervik [Carlberg et al., FL:Academic Press, 72:248-254] with a Shimadzu Spectrophotometer...


J Enzyme Inhib Med Chem 27: 18-23 (2012)


Article DOI: 10.3109/14756366.2011.572879
BindingDB Entry DOI: 10.7270/Q20K27GD
More data for this
Ligand-Target Pair
Perilipin-5


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q24B2ZW9
More data for this
Ligand-Target Pair
Perilipin-5


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a 1.21E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q24B2ZW9
More data for this
Ligand-Target Pair
Perilipin-1


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a 1.29E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2CV4GBF
More data for this
Ligand-Target Pair
Perilipin-1


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a 1.58E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2CV4GBF
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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US Patent
n/an/a 2.10E+4n/an/an/an/an/an/a



BRIDGE PHARMA, INC.

US Patent


Assay Description
Histamine H-4 Receptor Binding Assay


US Patent US9138431 (2015)


BindingDB Entry DOI: 10.7270/Q26W98WT
More data for this
Ligand-Target Pair
Hepatocyte nuclear factor 4-alpha


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2736PH3
More data for this
Ligand-Target Pair
Hepatocyte nuclear factor 4-alpha


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2736PH3
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 4


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 3


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a 7.38E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM94597
PNG
((Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
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Ligand-Target Pair