3-(DIPHOSPHONOMETHYLAMINO)BENZOIC ACID


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	RGRAOBYQRRSZDI-UHFFFAOYSA-N
Smiles	OC(=O)c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChI	InChI=1S/C8H11NO8P2/c10-7(11)5-2-1-3-6(4-5)9-8(18(12,13)14)19(15,16)17/h1-4,8-9H,(H,10,11)(H2,12,13,14)(H2,15,16,17)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H11NO8P2
Molecular Weight	311.12
AlogP	0.51
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	184.01
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Inhibition of Arabidopsis thaliana P5C reductase catalytic activity assessed as inhibition of NADPH oxidation at 340 nm OD at 0.2 mM by NADPH oxidation assay	Arabidopsis thaliana	95.0 %
Inhibition of Arabidopsis thaliana P5C reductase catalytic activity assessed as residual concentration of enzyme at 535 nm OD at 0.5 mM by P5C utilization assay	Arabidopsis thaliana	92.4 %
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase assessed as inhibition of glutamine synthesis from glutamic acid at 1 mM after 15 min by biosynthetic assay	Oryza sativa	62.5 %
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase at 1 mM after 30 min by hemibiosynthetic assay	Oryza sativa	99.0 %
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase at 1 mM by transferase assay	Oryza sativa	104.4 %
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase assessed as inhibition of glutamine synthesis from glutamic acid after 15 min by biosynthetic assay	Oryza sativa	1800000.0 nM
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase after 30 min by hemibiosynthetic assay	Oryza sativa	None
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase by transferase assay	Oryza sativa	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2251371
PubChem	76315433

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).