Details of the Drug

General Information of Drug (ID: DM0MUKQ)

Drug Name

Guanosine-5'-Diphosphate

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

443.2

Logarithm of the Partition Coefficient (xlogp)

-4.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C10H15N5O11P2
IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Canonical SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
InChI: InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKey: QGWNDRXFNXRZMB-UUOKFMHZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Celldivision protein FtsZ (Bact ftsZ)	TT4W1VJ	FTSZ_WOLSP	Inhibitor	[2]
Bacterial GTP-binding protein YihA (Bact engB)	TTO3MV6	ENGB_ECOLI	Inhibitor	[2]
Candida Elongation factor 2 (Candi EFT2)	TTCNGJ5	EF2_CANAL	Inhibitor	[2]
Plasmodium Adenylosuccinate synthetase (Malaria Adss)	TTYQ4AE	PURA_PLAFA	Inhibitor	[2]
Plasmodium Elongation factor 1-alpha 1 (Malaria MEF-1)	TTG45NU	EF1A_PLAFK	Inhibitor	[2]
Ras-related protein Rab-9A (RAB9A)	TT958S6	RAB9A_HUMAN	Inhibitor	[2]
Streptococcus Elongation factor G (Stre-coc fusA)	TT6HP1T	EFG_STRZJ	Inhibitor	[2]
Tissue transglutaminase (TG2)	TT2F4OL	TGM2_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Alpha-(1,6)-fucosyltransferase (FUT8)	OTJJCVG1	FUT8_HUMAN	Gene/Protein Processing	[3]
GDP-mannose 4,6 dehydratase (GMDS)	OTWV79YD	GMDS_HUMAN	Protein Interaction/Cellular Processes	[4]
GTPase KRas (KRAS)	OT78QCN8	RASK_HUMAN	Protein Interaction/Cellular Processes	[5]

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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: 2410).
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3	Chemical modifications of alpha1,6-fucosyltransferase define amino acid residues of catalytic importance. Biochimie. 2003 Mar-Apr;85(3-4):303-10. doi: 10.1016/s0300-9084(03)00074-9.
4	Towards a systematic analysis of human short-chain dehydrogenases/reductases (SDR): Ligand identification and structure-activity relationships. Chem Biol Interact. 2015 Jun 5;234:114-25.
5	A KRAS GTPase K104Q Mutant Retains Downstream Signaling by Offsetting Defects in Regulation. J Biol Chem. 2017 Mar 17;292(11):4446-4456. doi: 10.1074/jbc.M116.762435. Epub 2017 Jan 30.