PHOSPHORYLETHANOLAMINE

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Search structure


Synonyms	NSC-254167 Phosphorylcolamine Phosphorylethanolamine
Status
Molecule Category	UNKNOWN
UNII	78A2BX7AEU
EPA CompTox	DTXSID5061453


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

Structure


InChI Key	SUHOOTKUPISOBE-UHFFFAOYSA-N
Smiles	NCCOP(=O)(O)O
InChI	InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C2H8NO4P
Molecular Weight	141.06
AlogP	-0.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	92.78
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	8.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized Neisseria meningitidis at 2 mM incubated for 2 hrs by fluorescence/electron microscopy relative to control	Homo sapiens	95.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized Neisseria meningitidis at 200 uM incubated for 2 hrs by fluorescence/electron microscopy relative to control	Homo sapiens	41.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized Neisseria meningitidis at 20 uM incubated for 2 hrs by fluorescence/electron microscopy relative to control	Homo sapiens	32.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized Neisseria meningitidis at 2 uM incubated for 2 hrs by fluorescence/electron microscopy relative to control	Homo sapiens	18.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized Neisseria meningitidis at 200 nM incubated for 2 hrs by fluorescence/electron microscopy relative to control	Homo sapiens	7.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized chicken erythrocyte native long chromatin at 2 mM incubated for 2 hrs by gamma counting relative to control	Homo sapiens	94.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized chicken erythrocyte native long chromatin at 200 uM incubated for 2 hrs by gamma counting relative to control	Homo sapiens	59.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized chicken erythrocyte native long chromatin at 20 uM incubated for 2 hrs by gamma counting relative to control	Homo sapiens	36.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized chicken erythrocyte native long chromatin at 2 uM incubated for 2 hrs by gamma counting relative to control	Homo sapiens	9.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized chicken erythrocyte native long chromatin at 200 nM incubated for 2 hrs by gamma counting relative to control	Homo sapiens	3.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized influenza virus A/Shanghai/24/90 at 2 mM incubated for 2 hrs by fluorescence/electron microscopy relative to control	Homo sapiens	69.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized influenza virus A/Shanghai/24/90 at 200 uM incubated for 2 hrs by fluorescence/electron microscopy relative to control	Homo sapiens	51.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized influenza virus A/Shanghai/24/90 at 20 uM incubated for 2 hrs by fluorescence/electron microscopy relative to control	Homo sapiens	42.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized influenza virus A/Shanghai/24/90 at 2 uM incubated for 2 hrs by fluorescence/electron microscopy relative to control	Homo sapiens	8.0 %
Inhibition of calcium dependent [125I]serum amyloid P-component (unknown origin) binding to immobilized influenza virus A/Shanghai/24/90 at 200 nM incubated for 2 hrs by fluorescence/electron microscopy relative to control	Homo sapiens	1.0 %

Cross References

Resources	Reference
ChEBI	17553
ChEMBL	CHEMBL146972
DrugBank	DB01738
FDA SRS	78A2BX7AEU
Human Metabolome Database	HMDB0000224
KEGG	C00346
PDB	OPE
SureChEMBL	SCHEMBL44347
ZINC	ZINC000003870166

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).