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
CHEMBL219568
CAS Number
73-40-5
UNII
5Z93L87A1R
DrugBank ID
DB02377
TTD ID
D08NKJ
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.