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

SMILES: S=C=NCCc1ccccc1

InChI Key: InChIKey=IZJDOKYDEWTZSO-UHFFFAOYSA-N

Data: 4 KI  3 IC50  2 Kd  3 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50240850   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50240850 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 2E1 (Homo sapiens (Human))	BDBM50240850 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	PubMed	9.98E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2VQ33X3
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50240850 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50240850 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	18	n/a	n/a	n/a	n/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
Replicase polyprotein 1ab (2019-nCoV)	BDBM50240850 ((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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents		n/a	n/a	1.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Macrophage migration inhibitory factor (MIF) (Homo sapiens (Human))	BDBM50240850 ((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	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/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
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50240850 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	6.20E+3	n/a	n/a	n/a	n/a	n/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 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	430	n/a	n/a	n/a	n/a	n/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 (Homo sapiens (Human))	BDBM50240850 ((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	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/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
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha (Homo sapiens (Human))	BDBM50240850 ((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	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton Faculty of Medicine Curated by ChEMBL					Assay 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...				J Nat Prod 75: 1051-7 (2012) Article DOI: 10.1021/np300049b BindingDB Entry DOI: 10.7270/Q2F47S1N
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50240850 ((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	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	37	n/a	n/a	n/a	n/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
Macrophage migration inhibitory factor (MIF) (Homo sapiens (Human))	BDBM50240850 ((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	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/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