Details of the Drug

General Information of Drug (ID: DMIWLJE)

Drug Name
Guanine
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 151.13
Logarithm of the Partition Coefficient (xlogp) -1.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C5H5N5O
IUPAC Name
2-amino-1,7-dihydropurin-6-one
Canonical SMILES
C1=NC2=C(N1)C(=O)NC(=N2)N
InChI
InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
InChIKey
UYTPUPDQBNUYGX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135398634
ChEBI ID
CHEBI:16235
CAS Number
73-40-5
UNII
5Z93L87A1R
DrugBank ID
DB02377
TTD ID
D08NKJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GTP cyclohydrolase-I (GCH1) TTLSWP6 GCH1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
DNA polymerase delta catalytic subunit (POLD1) OTWO4UCJ DPOD1_HUMAN Gene/Protein Processing [2]
DNA polymerase iota (POLI) OTBA4DCE POLI_HUMAN Gene/Protein Processing [2]
DNA polymerase kappa (POLK) OTKZ38JH POLK_HUMAN Gene/Protein Processing [2]
DNA repair protein REV1 (REV1) OTHIKICX REV1_HUMAN Gene/Protein Processing [2]
Methylated-DNA--protein-cysteine methyltransferase (MGMT) OT40A9WH MGMT_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

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 GTP cyclohydrolase I feedback regulatory protein-dependent and -independent inhibitors of GTP cyclohydrolase I. Arch Biochem Biophys. 2001 Apr 1;388(1):67-73.
2 Analysis of nucleotide insertion opposite 2,2,4-triamino-5(2H)-oxazolone by eukaryotic B- and Y-family DNA polymerases. Chem Res Toxicol. 2015 Jun 15;28(6):1307-16. doi: 10.1021/acs.chemrestox.5b00114. Epub 2015 Jun 3.
3 Inactivation of O(6)-alkylguanine-DNA alkyltransferase by folate esters of O(6)-benzyl-2'-deoxyguanosine and of O(6)-[4-(hydroxymethyl)benzyl]guanine. J Med Chem. 2007 Oct 18;50(21):5193-201. doi: 10.1021/jm0705859. Epub 2007 Sep 20.