Details of the Drug

General Information of Drug (ID: DMB9LE1)

Drug Name

Geranyl Diphosphate

Synonyms

Geranyl diphosphate; geranyl pyrophosphate; 763-10-0; Neryl pyrophosphate; Polyprenyl diphosphate; CHEBI:17211; Polyisopentenyldiphosphate; Polyisopentenylpyrophosphate; trans-Geranyl pyrophosphate; trans-Polyisopentenyldiphosphate; geranyl-PP; all-trans-Polyprenyl diphosphate; GPP; GVVPGTZRZFNKDS-JXMROGBWSA-N; geranyl-diphosphate; (2E)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate; geranyl-pyrophosphate; trans-3,7-Dimethyl-2,6-octadienyl pyrophosphate; [(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

314.21

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C10H20O7P2
IUPAC Name: [(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
Canonical SMILES: CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C
InChI: InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
InChIKey: GVVPGTZRZFNKDS-JXMROGBWSA-N

Cross-matching ID

PubChem CID: 445995
ChEBI ID: CHEBI:17211
CAS Number: 763-10-0
DrugBank ID: DB02552
TTD ID: D02YHA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Geranyltranstransferase (FDPS)	TTIKWV4	FPPS_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR)	OTRT3F3U	HMDH_HUMAN	Regulation of Drug Effects	[3]
Mevalonate kinase (MVK)	OTHJCUKT	KIME_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Geranyltranstransferase (FDPS)	DTT	FDPS	7.06E-03	-0.73	-2.57

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 3051).
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3	Quantitative determination of geranyl diphosphate levels in cultured human cells. Lipids. 2009 Nov;44(11):1055-62. doi: 10.1007/s11745-009-3355-x. Epub 2009 Oct 24.
4	Post-translational regulation of mevalonate kinase by intermediates of the cholesterol and nonsterol isoprene biosynthetic pathways. J Lipid Res. 1997 Nov;38(11):2216-23.