BDBM50240520 (isothiocyanatomethyl)benzene::BITC, 17::Benzylsenfoel::CHEMBL55285::Isothiocyanic acid, benzyl ester::alpha-isothiocyanatotoluene::benzyl isothiocyanate

SMILES: S=C=NCc1ccccc1

InChI Key: InChIKey=MDKCFLQDBWCQCV-UHFFFAOYSA-N

Data: 2 KI  4 IC50  7 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 12 hits for monomerid = 50240520   

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
Macrophage migration inhibitory factor (MIF) (Homo sapiens (Human))	BDBM50240520 ((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	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	790	n/a	6.50E+3	n/a	n/a	n/a	n/a	6.5	n/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 2B1 (Rattus norvegicus)	BDBM50240520 ((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	PDB UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	PubMed	5.80E+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 rat cytochrome P450 CYP2B1 measured by 7-EFC O-deethylation activity				Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3
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Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50240520 ((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	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/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
Macrophage migration inhibitory factor (MIF) (Homo sapiens (Human))	BDBM50240520 ((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	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of recombinant human MIF expressed in Escherichia coli BL21(DE3) using L-dopa as substrate				J Med Chem 61: 8104-8119 (2018) Article DOI: 10.1021/acs.jmedchem.8b00589 BindingDB Entry DOI: 10.7270/Q2KS6V5P
					More data for this Ligand-Target Pair
Macrophage migration inhibitory factor (MIF) (Homo sapiens (Human))	BDBM50240520 ((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	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	530	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
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50240520 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	223	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
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50240520 ((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	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	25	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
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50240520 ((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	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	1.55E+4	n/a	n/a	n/a	n/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))	BDBM50240520 ((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	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	319	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
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50240520 ((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	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	2.75E+4	n/a	n/a	n/a	n/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))	BDBM50240520 ((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	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/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
Macrophage migration inhibitory factor (MIF) (Homo sapiens (Human))	BDBM50240520 ((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	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	540	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