Showing entry for 3-Isothiocyanato-1-propene


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0006092
Compound Name3-Isothiocyanato-1-propene
Structure
FormulaC4H5NS
InchiKeyZOJBYZNEUISWFT-UHFFFAOYSA-N
SMILESC=CCN=C=S
InchiInChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
IUPAC3-isothiocyanatoprop-1-ene
Molecular Weight99.15
Pubchem Id5971
Chembl IdCHEMBL233248
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 50203072
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 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 398
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 12023
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 5754
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 22387
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 1120
reviewed BXGT007991 Macrophage migration inhibitory factor reviewed MIF - 250 - -
reviewed BXGT007991 Macrophage migration inhibitory factor reviewed MIF - 1100 - -
reviewed BXGT016509 Transient receptor potential cation channel subfamily A member 1 reviewed Trpa1 - - - 2000
reviewed BXGT016509 Transient receptor potential cation channel subfamily A member 1 reviewed Trpa1 - 85900 - -
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 58
reviewed BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 - - - 16
reviewed BXGT016509 Transient receptor potential cation channel subfamily A member 1 reviewed Trpa1 - - - 5813
reviewed BXGT016509 Transient receptor potential cation channel subfamily A member 1 reviewed Trpa1 - - - 2500
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 33500
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 1900
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 10471
reviewed BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 - - - 500
CHEMBL CHEMBL233248
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
P21397 BXGT008644 Amine oxidase [flavin-containing] A reviewed - MAOA FC '=' 1 -
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 '=' 1900 nM
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 Activity - - -
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 580 nM
P16473 BXGT008234 Thyrotropin receptor reviewed G-protein coupled receptor TSHR Potency '=' 39810 nM
P27338 BXGT009172 Amine oxidase [flavin-containing] B reviewed - MAOB FC '=' 1 -
Q6RI86 BXGT016509 Transient receptor potential cation channel subfamily A member 1 reviewed - Trpa1 IC50 '=' 85900 nM
Q8NER1 BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 EC50 '=' 160000 nM
Q92830 BXGT019379 Histone acetyltransferase KAT2A reviewed - KAT2A Potency - 39810 nM
Q8BLA8 BXGT017916 Transient receptor potential cation channel subfamily A member 1 reviewed - Trpa1 Activity - - -
P14174 BXGT007991 Macrophage migration inhibitory factor reviewed - MIF IC50 '=' 1100 nM
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 1120 nM
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Inhibition - - -
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 398 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 39810 nM
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 22387 nM
Q8NER1 BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 Activity - - -
Q6RI86 BXGT016509 Transient receptor potential cation channel subfamily A member 1 reviewed - Trpa1 Activity - - -
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 500 nM
Q6RI86 BXGT016509 Transient receptor potential cation channel subfamily A member 1 reviewed - Trpa1 Efficacy '=' 41 %
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 12022 nM
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 max activation '=' 97 %
P14174 BXGT007991 Macrophage migration inhibitory factor reviewed - MIF IC50 '=' 250 nM
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 33500 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Potency - 3981 nM
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 K '=' 2 /M/s
Q06124 BXGT012856 Tyrosine-protein phosphatase non-receptor type 11 reviewed - PTPN11 Kapp '=' 9 /M/s
Q6RI86 BXGT016509 Transient receptor potential cation channel subfamily A member 1 reviewed - Trpa1 EC50 '=' 5813 nM
Q06124 BXGT012856 Tyrosine-protein phosphatase non-receptor type 11 reviewed - PTPN11 Inhibition - - -
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 10471 nM
P27338 BXGT009172 Amine oxidase [flavin-containing] B reviewed - MAOB FC '=' 0 -
Q6RI86 BXGT016509 Transient receptor potential cation channel subfamily A member 1 reviewed - Trpa1 EC50 '=' 2000 nM
Q06124 BXGT012856 Tyrosine-protein phosphatase non-receptor type 11 reviewed - PTPN11 Kapp '=' 16 /M/s
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 K '=' 2 /M/s
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 K '=' 8 10'-5/s
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 Activity '=' 10 uM
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 K '=' 2 10'-4/s
Q8R4D5 BXGT018686 Transient receptor potential cation channel subfamily M member 8 reviewed - Trpm8 Activity - - -
Q8NER1 BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 max activation '=' 25 %
Q6RI86 BXGT016509 Transient receptor potential cation channel subfamily A member 1 reviewed - Trpa1 Efficacy '=' 38 %
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 5754 nM
Q6RI86 BXGT016509 Transient receptor potential cation channel subfamily A member 1 reviewed - Trpa1 EC50 '=' 2500 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00002 Savoy cabbage Brassica oleracea var. sabauda Vegetables
BXGF00018 Horseradish Armoracia rusticana Herbs and Spices
BXGF00027 Chinese mustard Brassica juncea Vegetables
BXGF00032 Brussel sprouts Brassica oleracea var. gemmifera Vegetables
BXGF00034 Broccoli Brassica oleracea var. italica Vegetables
BXGF00077 Rocket salad (ssp.) Eruca vesicaria ssp. sativa Vegetables
BXGF00121 Olive Olea europaea Vegetables
BXGF00179 Cloves Syzygium aromaticum Herbs and Spices
BXGF00380 White mustard Sinapis alba Herbs and Spices
BXGF00458 Wasabi Wasabia japonica Herbs and Spices
BXGF00803 Cabbage Brassica oleracea var. capitata Vegetables
BXGF00809 Brassicas Vegetables
BXGF00839 White cabbage Brassica oleracea L. var. capitata L. f. alba DC. Vegetables
BXGF01369 Descurainia sophia Descurainia sophia Medicinal Plant
BXGF01596 Sinapis semen Sinapis semen Others
BXGF03296 Woodsia manchuriensis Woodsia manchuriensis Others
BXGF04238 Capsella bursa-pastoris Capsella bursa-pastoris Medicinal Plant
BXGF04511 Eritrichium sericeum Eritrichium sericeum Others
BXGF04550 Chrysosplenium americanum Chrysosplenium americanum Medicinal Plant
BXGF04580 Phlogacanthus tubiflorus Phlogacanthus tubiflorus Human Edible Plant
BXGF04606 Anemone tomentosa Anemone tomentosa Others
BXGF04653 Sabia japonica Sabia japonica Others
BXGF05289 Allium macrostemon Allium macrostemon Medicinal Plant
BXGF06004 Allium chinense Allium chinense Medicinal Plant
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