Showing entry for Isopropyl isothiocyanate


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0004689
Compound NameIsopropyl isothiocyanate
Structure
FormulaC4H7NS
InchiKeyVHBFEIBMZHEWSX-UHFFFAOYSA-N
SMILESCC(C)N=C=S
InchiInChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
IUPAC2-isothiocyanatopropane
Molecular Weight101.17
Pubchem Id75263
Chembl IdCHEMBL2208211
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 n.a
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
CHEMBL CHEMBL2208211
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
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 max activation '=' 82 %
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 Activity - - -
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 EC50 '=' 100000 nM
Q8NER1 BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 max activation '=' 50 %
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 530 nM
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
BXGF00032 Brussel sprouts Brassica oleracea var. gemmifera Vegetables
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