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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 118.2
BDBM50095999
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Wt: 99.1
BDBM50203072
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Wt: 136.1
BDBM50209082
Wt: 150.1
BDBM50209093
Wt: 149.2
BDBM50240520
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Wt: 163.2
BDBM50240850
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Wt: 163.2
BDBM50073653
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Wt: 147.1
BDBM50073656
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Wt: 167.2
BDBM50073663
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Wt: 167.2
BDBM50073664
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Wt: 159.2
BDBM50073712
Wt: 177.2
BDBM50073732
Wt: 163.2
BDBM50073733
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Wt: 149.2
BDBM50073737
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Wt: 135.1
BDBM50073665
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Displayed 1 to 15 (of 303 total )  |  Next  |  Last  >>

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

Found 56 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50240520
PNG
((isothiocyanatomethyl)benzene | BITC, 17 | Benzyls...)
Show SMILES S=C=NCc1ccccc1
Show InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
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790n/a 6.50E+3n/an/an/an/a6.5n/a



Ecole Polytechnique Fédérale de Lausanne



Assay Description
The assay principle is based on measuring the absorbance of D-dopachrome methyl ester (red), which is transformed by enzymatically active MIF to the ...


J Biol Chem 285: 26581-98 (2010)


Article DOI: 10.1074/jbc.M110.113951
BindingDB Entry DOI: 10.7270/Q2XD1083
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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1.70E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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3.80E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A13 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2B1


(Rattus norvegicus)
BDBM50240520
PNG
((isothiocyanatomethyl)benzene | BITC, 17 | Benzyls...)
Show SMILES S=C=NCc1ccccc1
Show InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
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5.80E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP2B1 measured by 7-EFC O-deethylation activity


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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9.98E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2E1


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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1.10E+4n/an/an/an/an/an/an/an/a



University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of human CYP2E1 expressed in Escherichia coli MV1304 assessed as reduction in 7-EFC O-de-ethylation activity by spectrofluorometry based d...


Drug Metab Dispos 41: 858-69 (2013)


Article DOI: 10.1124/dmd.112.050609
BindingDB Entry DOI: 10.7270/Q2V69MBS
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/a 250n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50240520
PNG
((isothiocyanatomethyl)benzene | BITC, 17 | Benzyls...)
Show SMILES S=C=NCc1ccccc1
Show InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
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n/an/a 530n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli DH5alpha using L-dopachrome...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073664
PNG
(CHEMBL3409226)
Show SMILES Fc1ccc(CN=C=S)cc1
Show InChI InChI=1S/C8H6FNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
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n/an/a 540n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50240520
PNG
((isothiocyanatomethyl)benzene | BITC, 17 | Benzyls...)
Show SMILES S=C=NCc1ccccc1
Show InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
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n/an/a 540n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073653
PNG
(1-PHENYLETHYL ISOTHIOCYANATE)
Show SMILES CC(N=C=S)c1ccccc1
Show InChI InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli DH5alpha using L-dopachrome...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073733
PNG
((R)-(1-Isothiocyanatoethyl)Benzene | CHEMBL2151314)
Show SMILES C[C@@H](N=C=S)c1ccccc1
Show InChI InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli DH5alpha using L-dopachrome...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073663
PNG
(CHEMBL3409227)
Show SMILES Fc1cccc(CN=C=S)c1
Show InChI InChI=1S/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073653
PNG
(1-PHENYLETHYL ISOTHIOCYANATE)
Show SMILES CC(N=C=S)c1ccccc1
Show InChI InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073712
PNG
(CHEMBL572728)
Show SMILES OCCCCCCN=C=S
Show InChI InChI=1S/C7H13NOS/c9-6-4-2-1-3-5-8-7-10/h9H,1-6H2
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n/an/a 5.10E+3n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073664
PNG
(CHEMBL3409226)
Show SMILES Fc1ccc(CN=C=S)cc1
Show InChI InChI=1S/C8H6FNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
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n/an/a 9.60E+3n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073663
PNG
(CHEMBL3409227)
Show SMILES Fc1cccc(CN=C=S)c1
Show InChI InChI=1S/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073665
PNG
(CHEBI:85103 | Isothiocyanato-Benzene | Isothiocyan...)
Show SMILES S=C=Nc1ccccc1
Show InChI InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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n/an/a 1.60E+4n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli DH5alpha using L-dopachrome...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073732
PNG
(CHEMBL3409409)
Show SMILES CCC(N=C=S)c1ccccc1
Show InChI InChI=1S/C10H11NS/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
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n/an/a 2.10E+4n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073664
PNG
(CHEMBL3409226)
Show SMILES Fc1ccc(CN=C=S)cc1
Show InChI InChI=1S/C8H6FNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
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n/an/a 3.10E+4n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli DH5alpha using L-dopachrome...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50209093
PNG
(4-hydroxybenzaldehyde methylhydrazone | CHEMBL2233...)
Show SMILES CN=NCc1ccc(O)cc1
Show InChI InChI=1S/C8H10N2O/c1-9-10-6-7-2-4-8(11)5-3-7/h2-5,11H,6H2,1H3
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n/an/a 4.30E+4n/an/an/an/an/an/a



and The New York School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of MIF tautomerase activity by spectrophotometric assay


J Med Chem 50: 1993-7 (2007)


Article DOI: 10.1021/jm061477+
BindingDB Entry DOI: 10.7270/Q23X869D
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073663
PNG
(CHEMBL3409227)
Show SMILES Fc1cccc(CN=C=S)c1
Show InChI InChI=1S/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
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n/an/a 5.40E+4n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli DH5alpha using L-dopachrome...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/a 8.59E+4n/an/an/an/an/an/a



Universit£ del Piemonte Orientale

Curated by ChEMBL


Assay Description
Antagonist activity against rat recombinant TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced Ca2+ influx pre-treated 5 mins bef...


Bioorg Med Chem Lett 25: 1009-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.039
BindingDB Entry DOI: 10.7270/Q2VD717Q
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073737
PNG
(BENZYL THIOCYANATE | CHEBI:16017)
Show SMILES N#CSCc1ccccc1
Show InChI InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50073656
PNG
(CHEBI:60067 | PHENETHYL ISOCYANATE)
Show SMILES O=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...


Eur J Med Chem 93: 501-10 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.012
BindingDB Entry DOI: 10.7270/Q26Q1ZZ7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50209082
PNG
(4-hydroxybenzaldehyde hydrazone | CHEMBL222174)
Show SMILES Oc1ccc(CN=N)cc1
Show InChI InChI=1S/C7H8N2O/c8-9-5-6-1-3-7(10)4-2-6/h1-4,8,10H,5H2
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n/an/a>5.00E+5n/an/an/an/an/an/a



and The New York School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of MIF tautomerase activity by spectrophotometric assay


J Med Chem 50: 1993-7 (2007)


Article DOI: 10.1021/jm061477+
BindingDB Entry DOI: 10.7270/Q23X869D
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50095999
PNG
(CHEMBL153339 | Hexane-1-thiol)
Show SMILES CCCCCCS
Show InChI InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
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n/an/a 1.74E+7n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)


J Med Chem 44: 540-7 (2001)


Article DOI: 10.1021/jm000386o
BindingDB Entry DOI: 10.7270/Q2W66MGR
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/an/an/a 398n/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay


J Med Chem 53: 7011-20 (2010)


Article DOI: 10.1021/jm100477n
BindingDB Entry DOI: 10.7270/Q2474B2T
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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n/an/an/a 6.20E+3n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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n/an/an/a 430n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/an/an/a 5.81E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence ...


Bioorg Med Chem Lett 21: 4857-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.035
BindingDB Entry DOI: 10.7270/Q21Z44S2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/an/an/a 2.50E+3n/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry


Bioorg Med Chem Lett 22: 1674-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.113
BindingDB Entry DOI: 10.7270/Q20002JM
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/an/an/a 500n/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Agonist activity at TRPA1 isolated from human W138 cells expressed in HEK293T cells assessed as intracellular Ca2+ influx by Fluo-4 AM staining-based...


J Nat Prod 77: 285-97 (2014)


Article DOI: 10.1021/np400885u
BindingDB Entry DOI: 10.7270/Q20P11H1
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/an/an/a 3.35E+4n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Activation of TRPA1


Nature 445: 541-545 (2007)


Article DOI: 10.1038/nature05544
BindingDB Entry DOI: 10.7270/Q2D21ZHQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50240520
PNG
((isothiocyanatomethyl)benzene | BITC, 17 | Benzyls...)
Show SMILES S=C=NCc1ccccc1
Show InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
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n/an/an/an/a 1.55E+4n/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at -30 mV holding potential by patch-clamp electrophysiology


J Med Chem 53: 7011-20 (2010)


Article DOI: 10.1021/jm100477n
BindingDB Entry DOI: 10.7270/Q2474B2T
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/an/an/a 1.05E+4n/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at 75 mV holding potential by patch-clamp electrophysiology


J Med Chem 53: 7011-20 (2010)


Article DOI: 10.1021/jm100477n
BindingDB Entry DOI: 10.7270/Q2474B2T
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/an/an/a 1.90E+3n/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Activation of TRPA1 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50240520
PNG
((isothiocyanatomethyl)benzene | BITC, 17 | Benzyls...)
Show SMILES S=C=NCc1ccccc1
Show InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
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n/an/an/an/a 319n/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Activation of TRPA1 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/an/an/a 1.20E+4n/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at -30 mV holding potential by patch-clamp electrophysiology


J Med Chem 53: 7011-20 (2010)


Article DOI: 10.1021/jm100477n
BindingDB Entry DOI: 10.7270/Q2474B2T
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/an/an/a 2.00E+3n/an/an/an/a



Universit£ del Piemonte Orientale

Curated by ChEMBL


Assay Description
Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as Ca2+ influx by Fluo-4 dye based assay


Bioorg Med Chem Lett 25: 1009-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.039
BindingDB Entry DOI: 10.7270/Q2VD717Q
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50240520
PNG
((isothiocyanatomethyl)benzene | BITC, 17 | Benzyls...)
Show SMILES S=C=NCc1ccccc1
Show InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
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n/an/an/an/a 25n/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay


J Nat Prod 78: 1937-41 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00272
BindingDB Entry DOI: 10.7270/Q27946FQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/an/an/a 16n/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Activation of human TRPV1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay


J Nat Prod 78: 1937-41 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00272
BindingDB Entry DOI: 10.7270/Q27946FQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/an/an/a 58n/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay


J Nat Prod 78: 1937-41 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00272
BindingDB Entry DOI: 10.7270/Q27946FQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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n/an/an/an/a 18n/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Activation of human TRPV1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay


J Nat Prod 78: 1937-41 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00272
BindingDB Entry DOI: 10.7270/Q27946FQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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n/an/an/an/a 37n/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay


J Nat Prod 78: 1937-41 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00272
BindingDB Entry DOI: 10.7270/Q27946FQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50240520
PNG
((isothiocyanatomethyl)benzene | BITC, 17 | Benzyls...)
Show SMILES S=C=NCc1ccccc1
Show InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
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MMDB

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n/an/an/an/a 223n/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Activation of human TRPV1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay


J Nat Prod 78: 1937-41 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00272
BindingDB Entry DOI: 10.7270/Q27946FQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50203072
PNG
(3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...)
Show SMILES C=CCN=C=S
Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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n/an/an/an/a 5.75E+3n/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as time point of maximal current amplitude by patch-clamp electrophysiology


J Med Chem 53: 7011-20 (2010)


Article DOI: 10.1021/jm100477n
BindingDB Entry DOI: 10.7270/Q2474B2T
More data for this
Ligand-Target Pair
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