Showing entry for 3-Benzylisothiocyanate


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0002873
Compound Name3-Benzylisothiocyanate
Structure
FormulaC8H7NS
InchiKeyMDKCFLQDBWCQCV-UHFFFAOYSA-N
SMILESS=C=NCC1=CC=CC=C1
InchiInChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
IUPAC(isothiocyanatomethyl)benzene
Molecular Weight149.21
Pubchem Id2346
Chembl IdCHEMBL55285
Targets of Information Source
DrugBank n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
PDB n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Binding DB 50240520
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
reviewed BXGT007991 Macrophage migration inhibitory factor reviewed MIF 790 6500 - -
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 10965
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 27542
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 23988
reviewed BXGT005479 Cytochrome P450 2B1 reviewed Cyp2b1 5800 - - -
reviewed BXGT007991 Macrophage migration inhibitory factor reviewed MIF - 540 - -
reviewed BXGT007991 Macrophage migration inhibitory factor reviewed MIF - 530 - -
reviewed BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 - - - 223
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 25
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 319
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 15488
CHEMBL CHEMBL55285
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 Activity '=' 2 fold
Q8R4D5 BXGT018686 Transient receptor potential cation channel subfamily M member 8 reviewed - Trpm8 Activity - - -
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 250 nM
Q8NER1 BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 EC50 '=' 223000 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 5623 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 25118 nM
P04637 BXGT006243 Cellular tumor antigen p53 reviewed Transcription factor TP53 Activity - - -
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 23988 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 22387 nM
P00176 BXGT005479 Cytochrome P450 2B1 reviewed - Cyp2b1 kinact '=' 0 min-1
P00176 BXGT005479 Cytochrome P450 2B1 reviewed - Cyp2b1 partition_ratio '=' 9 -
P10649 BXGT007600 Glutathione S-transferase Mu 1 reviewed - Gstm1 Ratio '=' 1 -
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 27542 nM
P00176 BXGT005479 Cytochrome P450 2B1 reviewed - Cyp2b1 Ki '=' 5800 nM
P10649 BXGT007600 Glutathione S-transferase Mu 1 reviewed - Gstm1 Ratio '=' 1 -
P10649 BXGT007600 Glutathione S-transferase Mu 1 reviewed - Gstm1 Ratio '=' 1 -
Q9Y2Q3 BXGT022242 Glutathione S-transferase kappa 1 reviewed - GSTK1 Activity '=' 1 uM min-1 (mg of protein)-1
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 15488 nM
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 10964 nM
O94782 BXGT005332 Ubiquitin carboxyl-terminal hydrolase 1 reviewed Enzyme USP1 Potency - 44668 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 2818 nM
Q8NER1 BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 Activity - - -
Q9Y2Q3 BXGT022242 Glutathione S-transferase kappa 1 reviewed - GSTK1 Activity '=' 1 uM min-1 (mg of protein)-1
P10649 BXGT007600 Glutathione S-transferase Mu 1 reviewed - Gstm1 Ratio '=' 0 -
Q9Y2Q3 BXGT022242 Glutathione S-transferase kappa 1 reviewed - GSTK1 Activity '=' 0 uM min-1 (mg of protein)-1
P10649 BXGT007600 Glutathione S-transferase Mu 1 reviewed - Gstm1 Ratio '=' 2 -
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 Activity - - -
P14174 BXGT007991 Macrophage migration inhibitory factor reviewed - MIF IC50 '=' 540 nM
Q9Y2Q3 BXGT022242 Glutathione S-transferase kappa 1 reviewed - GSTK1 Activity '=' 1 uM min-1 (mg of protein)-1
Q9Y2Q3 BXGT022242 Glutathione S-transferase kappa 1 reviewed - GSTK1 Activity '=' 0 uM min-1 (mg of protein)-1
P10649 BXGT007600 Glutathione S-transferase Mu 1 reviewed - Gstm1 Ratio '=' 1 -
Q9Y6L6 BXGT022334 Solute carrier organic anion transporter family member 1B1 reviewed Transporter SLCO1B1 Inhibition '=' 170 %
P14174 BXGT007991 Macrophage migration inhibitory factor reviewed - MIF IC50 '=' 530 nM
P15428 BXGT008121 15-hydroxyprostaglandin dehydrogenase [NAD(+)] reviewed - HPGD Potency '=' 31622 nM
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 319 nM
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Inhibition - - -
Q9Y2Q3 BXGT022242 Glutathione S-transferase kappa 1 reviewed - GSTK1 Activity '=' 5 uM min-1 (mg of protein)-1
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 Activity - - -
Q8NER1 BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 max activation '=' 49 %
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 39810 nM
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 max activation '=' 95 %
Q9NPD5 BXGT021151 Solute carrier organic anion transporter family member 1B3 reviewed Transporter SLCO1B3 Inhibition '=' 101 %
P14174 BXGT007991 Macrophage migration inhibitory factor reviewed - MIF IC50 '=' 790 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00006 Garden onion Allium cepa Vegetables
BXGF00018 Horseradish Armoracia rusticana Herbs and Spices
BXGF00027 Chinese mustard Brassica juncea Vegetables
BXGF00041 Papaya Carica papaya Fruits
BXGF00099 Garden cress Lepidium sativum Vegetables
BXGF00346 Horseradish tree Moringa oleifera Vegetables
BXGF00803 Cabbage Brassica oleracea var. capitata Vegetables
BXGF00809 Brassicas Vegetables
BXGF00824 Green vegetables Vegetables
BXGF00839 White cabbage Brassica oleracea L. var. capitata L. f. alba DC. Vegetables
BXGF00908 Tropaeolum majus Tropaeolum majus Medicinal Plant
BXGF01064 Lepidium apetalum Lepidium apetalum Medicinal Plant
BXGF01369 Descurainia sophia Descurainia sophia Medicinal Plant
BXGF01596 Sinapis semen Sinapis semen Others
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease