AMINOETHOXYVINYLGLYCINE


Molecule Category	Free-form
UNII	OW5H814Y1I
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	USGUVNUTPWXWBA-HNQUOIGGSA-N
Smiles	NCCO\C=C\C(N)C(=O)O
InChI	InChI=1S/C6H12N2O3/c7-2-4-11-3-1-5(8)6(9)10/h1,3,5H,2,4,7-8H2,(H,9,10)/b3-1+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C6H12N2O3
Molecular Weight	160.17
AlogP	-4.35
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	98.57
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity
Competitive inhibition of Arabidopsis thaliana recombinant ACS5 expressed in Escherichia coli (BL21) assessed as oxidation of ACC to ethylene by Lineweaver-Burk plot analysis	Arabidopsis thaliana	15.0 nM
Inhibition of Arabidopsis thaliana recombinant ACS5 expressed in Escherichia coli (BL21) assessed as oxidation of ACC to ethylene preincubated for 30 min measured after 10 min by gas chromatography	Arabidopsis thaliana	700.0 nM
Inhibition of triple response phenotype in Arabidopsis thaliana seedlings expressing eto2-1 mutant by measuring hypocotyl elongation at 10 to 30 uM 3 days after germination in dark	Arabidopsis thaliana	None
Inhibition of triple response phenotype in Arabidopsis thaliana seedlings expressing eto1-4 mutant and 5 x EBS::LUC by measuring hypocotyl elongation at 1 to 5 uM 3 days after germination in dark	Arabidopsis thaliana	None
Inhibition of triple response phenotype in Arabidopsis thaliana seedlings expressing eto1-4 mutant and 5 x EBS::LUC at 10 uM 3 days after germination in dark by luminescence based luciferase assay	Arabidopsis thaliana	None
Inhibition of triple response phenotype in Arabidopsis thaliana seedlings expressing eto1-4 mutant by measuring hypocotyl elongation at 10 uM 3 days after germination in dark	Arabidopsis thaliana	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1972647
FDA SRS	OW5H814Y1I
SureChEMBL	SCHEMBL721664

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).