Details of the Drug

General Information of Drug (ID: DMV2OJX)

Drug Name
Guanosine-5'-Triphosphate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 523.179
Logarithm of the Partition Coefficient (xlogp) -5.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C10H16N5O14P3
IUPAC Name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 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)OP(=O)(O)O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKey
XKMLYUALXHKNFT-UUOKFMHZSA-N
Cross-matching ID
PubChem CID
135398633
ChEBI ID
CHEBI:15996
CAS Number
86-01-1
UNII
01WV7J708X
DrugBank ID
DB04137
TTD ID
D0EQ4T

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial GTP-binding protein YihA (Bact engB) TTO3MV6 ENGB_ECOLI Inhibitor [2]
GTP cyclohydrolase-I (GCH1) TTLSWP6 GCH1_HUMAN Inhibitor [2]
Virus RNA-dependent RNA polymerase (Viru RdRP) TTSUKYD POLG_HCVJA Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Alpha-(1,6)-fucosyltransferase (FUT8) OTJJCVG1 FUT8_HUMAN Gene/Protein Processing [3]
Amyloid-beta precursor protein (APP) OTKFD7R4 A4_HUMAN Protein Interaction/Cellular Processes [4]
ATP-dependent translocase ABCB1 (ABCB1) OTEJROBO MDR1_HUMAN Biotransformations [5]
Glycophorin-A (GYPA) OTABU4YV GLPA_HUMAN Gene/Protein Processing [6]
GTPase KRas (KRAS) OT78QCN8 RASK_HUMAN Biotransformations [7]
Histamine H3 receptor (HRH3) OT7GF3AI HRH3_HUMAN Protein Interaction/Cellular Processes [8]
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2) OTLS7C99 LRRK2_HUMAN Drug Response [9]
Protein-glutamine gamma-glutamyltransferase 2 (TGM2) OT6MFOWF TGM2_HUMAN Protein Interaction/Cellular Processes [10]
Transforming protein RhoA (RHOA) OT6YOJ9N RHOA_HUMAN Drug Response [11]
Molecular Interaction Atlas (MIA) 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
GTP cyclohydrolase-I (GCH1) DTT GCH1 3.38E-02 -1.59 -1.53
Molecular Expression Atlas (MEA) 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: 1742).
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 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.
5 Characterization of the ATPase activity of the Mr 170,000 to 180,000 membrane glycoprotein (P-glycoprotein) associated with multidrug resistance in K562/ADM cells. Cancer Res. 1988 Sep 1;48(17):4926-32.
6 GTP induces S-phase cell-cycle arrest and inhibits DNA synthesis in K562 cells but not in normal human peripheral lymphocytes. J Biochem Mol Biol. 2006 Sep 30;39(5):492-501. doi: 10.5483/bmbrep.2006.39.5.492.
7 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.
8 Discovery and characterization of 6-{4-[3-(R)-2-methylpyrrolidin-1-yl)propoxy]phenyl}-2H-pyridazin-3-one (CEP-26401, irdabisant): a potent, selective histamine H3 receptor inverse agonist. J Med Chem. 2011 Jul 14;54(13):4781-92. doi: 10.1021/jm200401v. Epub 2011 Jun 2.
9 Arsenite stress down-regulates phosphorylation and 14-3-3 binding of leucine-rich repeat kinase 2 (LRRK2), promoting self-association and cellular redistribution. J Biol Chem. 2014 Aug 1;289(31):21386-400. doi: 10.1074/jbc.M113.528463. Epub 2014 Jun 18.
10 Overexpression of transglutaminase 2 accelerates the erythroid differentiation of human chronic myelogenous leukemia K562 cell line through PI3K/Akt signaling pathway. FEBS Lett. 2004 Nov 19;577(3):361-6. doi: 10.1016/j.febslet.2004.10.031.
11 Antioxidants prevent the RhoA inhibition evoked by crocidolite asbestos in human mesothelial and mesothelioma cells. Am J Respir Cell Mol Biol. 2011 Sep;45(3):625-31.