Showing entry for Isobutyl isothiocyanate


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0004687
Compound NameIsobutyl isothiocyanate
Structure
FormulaC5H9NS
InchiKeyNSDDRJXKROCWRZ-UHFFFAOYSA-N
SMILESCC(C)CN=C=S
InchiInChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
IUPAC1-isothiocyanato-2-methylpropane
Molecular Weight115.2
Pubchem Id68960
Chembl IdCHEMBL3593941
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 50104736
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 - - - 69
CHEMBL CHEMBL3593941
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
Q8NER1 BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 max activation - - -
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 Activity - - -
Q8NER1 BXGT018556 Transient receptor potential cation channel subfamily V member 1 reviewed Ion channel TRPV1 EC50 - - -
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 EC50 '=' 690 nM
O75762 BXGT005151 Transient receptor potential cation channel subfamily A member 1 reviewed Ion channel TRPA1 max activation '=' 89 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00027 Chinese mustard Brassica juncea Vegetables
BXGF00380 White mustard Sinapis alba Herbs and Spices
BXGF00802 Soft-necked garlic Allium sativum L. var. sativum Herbs and Spices
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