Details of the Drug

General Information of Drug (ID: DM2D947)

Drug Name
Phosphoenolpyruvate
Synonyms
phosphoenolpyruvate; Phosphoenolpyruvic acid; 138-08-9; 2-(phosphonooxy)prop-2-enoic acid; Phosphopyruvic acid; 2-Propenoic acid, 2-(phosphonooxy)-; PEP; UNII-545YL308OW; 2-Phosphonooxyprop-2-enoic acid; 2-Dihydroxyphosphinoyloxyacrylic acid; CHEBI:44897; DTBNBXWJWCWCIK-UHFFFAOYSA-N; 545YL308OW; P-enol-pyruvate; Barium silver 2-(phosphonatooxy)acrylate; 2-phosphonooxyprop-2-enoate; 2-(phosphonooxy)-2-propenoic acid; 923-14-8; P-enolpyruvate; 1nhx; EINECS 213-089-8; EINECS 205-312-2; AC1L1AIQ; Phospho(enol)pyruvic acid; bmse000107
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 168.04
Logarithm of the Partition Coefficient (xlogp) -1.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C3H5O6P
IUPAC Name
2-phosphonooxyprop-2-enoic acid
Canonical SMILES
C=C(C(=O)O)OP(=O)(O)O
InChI
InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
InChIKey
DTBNBXWJWCWCIK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1005
ChEBI ID
CHEMBL1235228
CAS Number
138-08-9
UNII
545YL308OW
DrugBank ID
DB01819
TTD ID
D0T3AE
INTEDE ID
DR2123
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Deoxy-D-manno-octulosonate 8-phosphate synthase (Bact kdsA) TTVNA43 KDSA_ECOLI Inhibitor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Phosphoenolpyruvate carboxykinase (PCK1) DEPLH5Z PCKGC_HUMAN Substrate [3]
Red cell/liver pyruvate kinase (PKLR) DETH24K KPYR_HUMAN Substrate [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Amyloid-beta precursor protein (APP) OTKFD7R4 A4_HUMAN Protein Interaction/Cellular Processes [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4692).
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 Tyr235 of human cytosolic phosphoenolpyruvate carboxykinase influences catalysis through an anion-quadrupole interaction with phosphoenolpyruvate carboxylate. FEBS J. 2008 Dec;275(23):5810-9.
4 Energetic coupling between an oxidizable cysteine and the phosphorylatable N-terminus of human liver pyruvate kinase. Biochemistry. 2013 Jan 22;52(3):466-76.
5 High-energy compounds promote physiological processing of Alzheimer's amyloid- precursor protein and boost cell survival in culture. J Neurochem. 2012 Nov;123(4):525-31. doi: 10.1111/j.1471-4159.2012.07923.x. Epub 2012 Sep 21.