NEREISTOXIN

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Molecule Category Free-form
UNII ZU7BQ8TC6K
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key DSOOGBGKEWZRIH-UHFFFAOYSA-N
Smiles CN(C)C1CSSC1
InChI
InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H11NS2
Molecular Weight 149.28
AlogP 1.37
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 53.84
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 8.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
- 953000-1068000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Apis mellifera
- 30700-228000 - 254000 -
Musca domestica
- - - 187000 -
Torpedo nobiliana
- 953000-1068000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2285758
FDA SRS ZU7BQ8TC6K
PubChem 15402
SureChEMBL SCHEMBL10646903
CONTENTS