Showing entry for Methyl isothiocyanate


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0006045
Compound NameMethyl isothiocyanate
Structure
FormulaC2H3NS
InchiKeyLGDSHSYDSCRFAB-UHFFFAOYSA-N
SMILESCN=C=S
InchiInChI=1S/C2H3NS/c1-3-2-4/h1H3
IUPACisothiocyanatomethane
Molecular Weight73.12
Pubchem Id11167
Chembl IdCHEMBL396000
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 CHEMBL396000
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
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Inhibition - - -
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency - 1 nM
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Potency - 19952 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 35481 nM
P10145 BXGT007542 Interleukin-8 reviewed Signaling CXCL8 Potency - 66824 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
BXGF00039 Capers Capparis spinosa Herbs and Spices
BXGF05442 Zanthoxylum bungeanum Zanthoxylum bungeanum 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