Showing entry for 2-Phenethyl isothiocyanate


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0002953
Compound Name2-Phenethyl isothiocyanate
Structure
FormulaC9H9NS
InchiKeyIZJDOKYDEWTZSO-UHFFFAOYSA-N
SMILESS=C=NCCC1=CC=CC=C1
InchiInChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
IUPAC(2-isothiocyanatoethyl)benzene
Molecular Weight163.24
Pubchem Id16741
Chembl IdCHEMBL151649
Targets of Information Source
DrugBank DB12695
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
P62736 BXGT011452 Actin, aortic smooth muscle reviewed Cellular structure ACTA2 investigational -
P60709 BXGT011322 Actin, cytoplasmic 1 reviewed Cellular structure ACTB investigational -
P06576 BXGT006454 ATP synthase subunit beta, mitochondrial reviewed Transporter ATP5F1B investigational -
P56385 BXGT011165 ATP synthase subunit e, mitochondrial reviewed Transporter ATP5ME investigational -
O75964 BXGT005169 ATP synthase subunit g, mitochondrial reviewed - ATP5MG investigational -
O43169 BXGT004573 Cytochrome b5 type B reviewed Enzyme CYB5B investigational -
Q9NR28 BXGT021178 Diablo homolog, mitochondrial reviewed - DIABLO investigational -
Q8TF61 BXGT018824 F-box only protein 41 reviewed - FBXO41 investigational -
P52597 BXGT010937 Heterogeneous nuclear ribonucleoprotein F reviewed Nucleic acid binding HNRNPF investigational -
P61978 BXGT011399 Heterogeneous nuclear ribonucleoprotein K reviewed Enzyme HNRNPK investigational -
P34932 BXGT009772 Heat shock 70 kDa protein 4 reviewed - HSPA4 investigational -
P04792 BXGT006264 Heat shock protein beta-1 reviewed - HSPB1 investigational -
P61604 BXGT011380 10 kDa heat shock protein, mitochondrial reviewed Chaperone HSPE1 investigational -
Q92598 BXGT019356 Heat shock protein 105 kDa reviewed - HSPH1 investigational -
P03886 BXGT006108 NADH-ubiquinone oxidoreductase chain 1 reviewed Enzyme MT-ND1 investigational -
Q9Y266 BXGT022221 Nuclear migration protein nudC reviewed Cellular structure NUDC investigational -
Q13219 BXGT013327 Pappalysin-1 reviewed - PAPPA investigational -
P25788 BXGT009070 Proteasome subunit alpha type-3 reviewed - PSMA3 investigational -
P17980 BXGT008362 26S proteasome regulatory subunit 6A reviewed Enzyme PSMC3 investigational -
P43487 BXGT010393 Ran-specific GTPase-activating protein reviewed Enzyme modulator RANBP1 investigational -
P60903 BXGT011339 Protein S100-A10 reviewed Calcium-binding protein S100A10 investigational -
Q12874 BXGT013274 Splicing factor 3A subunit 3 reviewed Nucleic acid binding SF3A3 investigational -
Q969G3 BXGT019607 SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily E member 1 reviewed - SMARCE1 investigational -
Q96I99 BXGT019676 Succinate--CoA ligase [GDP-forming] subunit beta, mitochondrial reviewed Enzyme SUCLG2 investigational -
O43399 BXGT004590 Tumor protein D54 reviewed - TPD52L2 investigational -
P09493 BXGT006900 Tropomyosin alpha-1 chain reviewed Cellular structure TPM1 investigational -
P06753 BXGT006498 Tropomyosin alpha-3 chain reviewed Cellular structure TPM3 investigational -
P67936 BXGT011570 Tropomyosin alpha-4 chain reviewed Cellular structure TPM4 investigational -
Q71U36 BXGT016705 Tubulin alpha-1A chain reviewed Cellular structure TUBA1A investigational -
P0DPH7 BXGT007527 Tubulin alpha-3C chain reviewed - TUBA3C investigational -
P68366 BXGT011595 Tubulin alpha-4A chain reviewed Cellular structure TUBA4A investigational -
Q9H4B7 BXGT020475 Tubulin beta-1 chain reviewed Cellular structure TUBB1 investigational -
Q13885 BXGT013400 Tubulin beta-2A chain reviewed Cellular structure TUBB2A investigational -
Q13509 BXGT013366 Tubulin beta-3 chain reviewed Cellular structure TUBB3 investigational -
P68371 BXGT011597 Tubulin beta-4B chain reviewed Cellular structure TUBB4B investigational -
P10599 BXGT007583 Thioredoxin reviewed - TXN investigational -
P09936 BXGT006943 Ubiquitin carboxyl-terminal hydrolase isozyme L1 reviewed Enzyme UCHL1 investigational -
P54578 BXGT011056 Ubiquitin carboxyl-terminal hydrolase 14 reviewed Enzyme USP14 investigational -
P55072 BXGT011103 Transitional endoplasmic reticulum ATPase reviewed - VCP investigational -
P08670 BXGT006810 Vimentin reviewed - VIM investigational -
P31946 BXGT009588 14-3-3 protein beta/alpha reviewed Chaperone YWHAB investigational -
P62258 BXGT011415 14-3-3 protein epsilon reviewed Chaperone YWHAE investigational -
Q04917 BXGT012791 14-3-3 protein eta reviewed Chaperone YWHAH investigational -
P27348 BXGT009173 14-3-3 protein theta reviewed Chaperone YWHAQ investigational -
P63104 BXGT011499 14-3-3 protein zeta/delta reviewed Chaperone YWHAZ investigational -
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 50240850
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 - 1600 - -
reviewed BXGT007991 Macrophage migration inhibitory factor reviewed MIF - 16000 - -
reviewed BXGT006337 Cytochrome P450 2E1 reviewed CYP2E1 11000 - - -
reviewed BXGT013658 Cytochrome P450 2A13 reviewed CYP2A13 3800 - - -
reviewed BXGT007716 Cytochrome P450 2A6 reviewed CYP2A6 1700 - - -
reviewed BXGT007716 Cytochrome P450 2A6 reviewed CYP2A6 - - 6200 -
reviewed BXGT013658 Cytochrome P450 2A13 reviewed CYP2A13 - - 430 -
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 37
reviewed BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 - - - 18
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 10000
reviewed BXGT006337 Cytochrome P450 2E1 reviewed CYP2E1 9980 - - -
CHEMBL CHEMBL151649
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 - - -
P00176 BXGT005479 Cytochrome P450 2B1 reviewed - Cyp2b1 mechanism based inhibition - - -
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Activity - - -
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Inhibition - - -
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 PPB - - -
P04637 BXGT006243 Cellular tumor antigen p53 reviewed Transcription factor TP53 Activity - - -
P14174 BXGT007991 Macrophage migration inhibitory factor reviewed - MIF IC50 '=' 16000 nM
P14174 BXGT007991 Macrophage migration inhibitory factor reviewed - MIF IC50 '=' 1600 nM
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Drug metabolism - - -
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Activity '=' 26 %
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Ratio '=' 12 -
Q9BVC4 BXGT026090 Target of rapamycin complex subunit LST8 reviewed - MLST8 Inhibition - - -
Q8N122 BXGT026091 Regulatory-associated protein of mTOR reviewed - RPTOR Inhibition - - -
P42345 BXGT010304 Serine/threonine-protein kinase mTOR reviewed Kinase MTOR Inhibition - - -
O94956 BXGT005343 Solute carrier organic anion transporter family member 2B1 reviewed Transporter SLCO2B1 Inhibition '=' -32 %
Q8NER1 BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 Activity - - -
Q16696 BXGT013658 Cytochrome P450 2A13 reviewed - CYP2A13 Ki '=' 3800 nM
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 10000 nM
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Ki '=' 11000 nM
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Activity '=' 27 %
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Ki '=' 9980 nM
Q8NER1 BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 max activation '=' 43 %
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Activity '=' 42 %
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Activity '=' 93 %
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 T1/2 '=' 0 hr
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Kinact '=' 0 min-1
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Activity '=' 64 %
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Activity '=' 82 %
Q9UGI9 BXGT021682 5'-AMP-activated protein kinase subunit gamma-3 reviewed Enzyme modulator PRKAG3 Activity - - -
Q13131 BXGT013314 5'-AMP-activated protein kinase catalytic subunit alpha-1 reviewed Kinase PRKAA1 Activity - - -
Q9Y478 BXGT022271 5'-AMP-activated protein kinase subunit beta-1 reviewed Kinase PRKAB1 Activity - - -
Q9UGJ0 BXGT021683 5'-AMP-activated protein kinase subunit gamma-2 reviewed Enzyme modulator PRKAG2 Activity - - -
P54619 BXGT011060 5'-AMP-activated protein kinase subunit gamma-1 reviewed Kinase PRKAG1 Activity - - -
O43741 BXGT004620 5'-AMP-activated protein kinase subunit beta-2 reviewed Enzyme modulator PRKAB2 Activity - - -
P54646 BXGT011062 5'-AMP-activated protein kinase catalytic subunit alpha-2 reviewed Kinase PRKAA2 Activity - - -
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 370 nM
P28482 BXGT009263 Mitogen-activated protein kinase 1 reviewed Kinase MAPK1 Activity - - -
P27361 BXGT009176 Mitogen-activated protein kinase 3 reviewed Kinase MAPK3 Activity - - -
Q99814 BXGT019965 Endothelial PAS domain-containing protein 1 reviewed Transcription factor EPAS1 Inhibition - - -
Q16665 BXGT013653 Hypoxia-inducible factor 1-alpha reviewed Transcription factor HIF1A Inhibition - - -
P33527 BXGT009728 Multidrug resistance-associated protein 1 reviewed Transporter ABCC1 Activity '=' 2 fold
Q9Y6L6 BXGT022334 Solute carrier organic anion transporter family member 1B1 reviewed Transporter SLCO1B1 Inhibition '=' -16 %
P11509 BXGT007716 Cytochrome P450 2A6 reviewed - CYP2A6 Ki '=' 1700 nM
Q92887 BXGT019389 Canalicular multispecific organic anion transporter 1 reviewed Transporter ABCC2 Activity '=' 94 %
P11509 BXGT007716 Cytochrome P450 2A6 reviewed - CYP2A6 Kd '=' 6200 nM
Q8NER1 BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 EC50 '=' 180000 nM
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Activity '=' 85 %
Q99814 BXGT019965 Endothelial PAS domain-containing protein 1 reviewed Transcription factor EPAS1 IC50 '=' 7500 nM
Q16665 BXGT013653 Hypoxia-inducible factor 1-alpha reviewed Transcription factor HIF1A IC50 '=' 7500 nM
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 Activity - - -
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Activity '=' 100 %
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 max activation '=' 94 %
Q16696 BXGT013658 Cytochrome P450 2A13 reviewed - CYP2A13 Kd '=' 430 nM
Q9NPD5 BXGT021151 Solute carrier organic anion transporter family member 1B3 reviewed Transporter SLCO1B3 Inhibition '=' 12 %
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Kinact '=' 0 /min
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00018 Horseradish Armoracia rusticana Herbs and Spices
BXGF00027 Chinese mustard Brassica juncea Vegetables
BXGF00033 Kohlrabi Brassica oleracea var. gongylodes Vegetables
BXGF00034 Broccoli Brassica oleracea var. italica Vegetables
BXGF00038 Tea Camellia sinensis Teas
BXGF00158 Watercress Rorippa nasturtium-aquaticum Herbs and Spices
BXGF00380 White mustard Sinapis alba Herbs and Spices
BXGF00803 Cabbage Brassica oleracea var. capitata Vegetables
BXGF00809 Brassicas Vegetables
BXGF00818 Herbs and Spices Herbs and Spices
BXGF00839 White cabbage Brassica oleracea L. var. capitata L. f. alba DC. Vegetables
BXGF01596 Sinapis semen Sinapis semen Others
BXGF06139 Brassica rapa subsp. oleifera Brassica rapa subsp. oleifera 0
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