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BDBM50240948 CHEMBL359965::S-allyl prop-2-ene-1-sulfinothioate::allicin::thio-2-propene-1-sulfinic acid S-allyl ester

SMILES: C=CCSS(=O)CC=C

InChI Key: InChIKey=JDLKFOPOAOFWQN-UHFFFAOYNA-N

Data: 3 KI  3 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50240948   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50240948
PNG
(CHEMBL359965 | S-allyl prop-2-ene-1-sulfinothioate...)
Show SMILES C=CCSS(=O)CC=C
Show InChI InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
PDB
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PubMed
5.31E+3n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 20: 5541-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.062
BindingDB Entry DOI: 10.7270/Q2QR4XBW
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50240948
PNG
(CHEMBL359965 | S-allyl prop-2-ene-1-sulfinothioate...)
Show SMILES C=CCSS(=O)CC=C
Show InChI InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
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PubMed
8.60E+3n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


Bioorg Med Chem Lett 20: 5541-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.062
BindingDB Entry DOI: 10.7270/Q2QR4XBW
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50240948
PNG
(CHEMBL359965 | S-allyl prop-2-ene-1-sulfinothioate...)
Show SMILES C=CCSS(=O)CC=C
Show InChI InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
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PubMed
9.30E+3n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


Bioorg Med Chem Lett 20: 5541-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.062
BindingDB Entry DOI: 10.7270/Q2QR4XBW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50240948
PNG
(CHEMBL359965 | S-allyl prop-2-ene-1-sulfinothioate...)
Show SMILES C=CCSS(=O)CC=C
Show InChI InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
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Article
PubMed
n/an/an/an/a 5.12E+4n/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Activation of rat TRPV1 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Mus musculus)
BDBM50240948
PNG
(CHEMBL359965 | S-allyl prop-2-ene-1-sulfinothioate...)
Show SMILES C=CCSS(=O)CC=C
Show InChI InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
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n/an/an/an/a 1.32E+3n/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Activation of mouse TRPA1 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50240948
PNG
(CHEMBL359965 | S-allyl prop-2-ene-1-sulfinothioate...)
Show SMILES C=CCSS(=O)CC=C
Show InChI InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
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CHEBI
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UniChem

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Article
PubMed
n/an/an/an/a 1.91E+3n/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Activation of human TRPA1 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair