BDBM50240850 (2-Isothiocyanato-ethyl)-benzene::CHEMBL151649::Phenethyl isothiocyanate::phenethylisothiocyanate::phenylethyl isothiocyanate

SMILES S=C=NCCc1ccccc1

InChI Key InChIKey=IZJDOKYDEWTZSO-UHFFFAOYSA-N

Data  4 KI  4 IC50  2 Kd  3 EC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50240850   

TargetMacrophage migration inhibitory factor(Human)
University of Otago

Curated by ChEMBL
LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataIC50: 1.60E+3nMAssay Description:Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incuba...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/23/2016
Entry Details Article
PubMed
TargetMacrophage migration inhibitory factor(Human)
University of Otago

Curated by ChEMBL
LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataIC50: 1.60E+4nMAssay Description:Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli DH5alpha using L-dopachrome...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/23/2016
Entry Details Article
PubMed
LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataEC50:  370nMAssay Description:Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/18/2016
Entry Details Article
PubMed
LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataEC50:  1.80E+5nMAssay Description:Activation of human TRPV1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/18/2016
Entry Details Article
PubMed
TargetCytochrome P450 2A6(Human)
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataKd:  6.20E+3nMAssay 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 nmMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/31/2016
Entry Details Article
PubMed
TargetCytochrome P450 2A13(Human)
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataKd:  430nMAssay 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 nmMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/31/2016
Entry Details Article
PubMed
LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataEC50:  1.00E+4nMAssay Description:Activation of TRPA1 channelMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/31/2012
Entry Details Article
PubMed
TargetEndothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha(Human)
University of Southampton Faculty of Medicine

Curated by ChEMBL
LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataIC50: 7.50E+3nMAssay Description:Inhibition of Serine/threonine-protein kinase mTOR complex 1-mediated HIF1alpha RNA translation in human MCF7 cells pretreated for 1 hr prior to meta...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/30/2020
Entry Details Article
PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Michigan State University

LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataIC50: 1.01E+4nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/27/2022
Entry Details Article
PubMed
TargetCytochrome P450 2A6(Human)
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataKi:  1.70E+3nMAssay Description:Mixed inhibition of CYP2A6 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
10/31/2016
Entry Details Article
PubMed
TargetCytochrome P450 2A13(Human)
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataKi:  3.80E+3nMAssay Description:Mixed inhibition of CYP2A13 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
10/31/2016
Entry Details Article
PubMed
TargetCytochrome P450 2E1(Human)
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataKi:  9.98E+3nMAssay Description:Mechanism based inhibition of human cytochrome P450 2E1More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
TargetCytochrome P450 2E1(Human)
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50240850(phenethylisothiocyanate | Phenethyl isothiocyanate...)
Affinity DataKi:  1.10E+4nMAssay Description:Inhibition of human CYP2E1 expressed in Escherichia coli MV1304 assessed as reduction in 7-EFC O-de-ethylation activity by spectrofluorometry based d...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/8/2016
Entry Details Article
PubMed