Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02921"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| ns1:description |
"
experimental
This compound belongs to the pyrimidones. These are compounds whose pyrimidine ring bears a ketone.
Pyrimidones
Organic Compounds
Heterocyclic Compounds
Diazines
Pyrimidines and Pyrimidine Derivatives
Cyclohexanols
Hydropyrimidines
Cyclic Alcohols and Derivatives
Polyamines
Primary Alcohols
hydropyrimidine
cyclic alcohol
secondary alcohol
polyamine
primary alcohol
amine
alcohol
organonitrogen compound
logP
-0.83
ALOGPS
logS
-0.81
ALOGPS
Water Solubility
3.87e+01 g/l
ALOGPS
logP
-1.6
ChemAxon
IUPAC Name
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
ChemAxon
Traditional IUPAC Name
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]-5-methyl-3H-pyrimidine-2,4-dione
ChemAxon
Molecular Weight
252.2664
ChemAxon
Monoisotopic Weight
252.11100701
ChemAxon
SMILES
CC1=CN(C(=O)NC1=O)[C@]12C[C@H]1[C@H](CO)[C@@H](O)C2
ChemAxon
Molecular Formula
C12H16N2O4
ChemAxon
InChI
InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
ChemAxon
InChIKey
InChIKey=XRMLXZVSFIBRRJ-PEFMBERDSA-N
ChemAxon
Polar Surface Area (PSA)
89.87
ChemAxon
Refractivity
62.19
ChemAxon
Polarizability
25.29
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
10.3
ChemAxon
pKa (strongest basic)
-2.6
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
447628
PubChem Substance
46504656
PDB
SCT
BE0001403
Thymidine kinase
HHV-1
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
Thymidine kinase
Involved in thymidine kinase activity
In latent infection, may allow the virus to be reactivated and to grow in cells lacking a high concentration of phosphorylated nucleic acid precursors, such as nerve cells that do not replicate their genome
TK
-
None
7.96
40973.0
HHV-1
GenBank Gene Database
X14112
GenBank Protein Database
59524
UniProtKB
P03176
UniProt Accession
KITH_HHV11
EC 2.7.1.21
>Thymidine kinase
MASYPCHQHASAFDQAARSRGHNNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGM
GKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVV
MTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMG
SMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYG
LLANTVRYLQCGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAP
NGDLYNVFAWALDVLAKRLRSMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPT
ICDLARTFAREMGEAN
>1131 bp
TCAGTTAGCCTCCCCCATCTCCCGGGCAAACGTGCGCGCCAGGTCGCAGATCGTCGGTAT
GGAGCCTGGGGTGGTGACGTGGGTCTGGACCATCCCGGAGGTAAGTTGCAGCAGGGCGTC
CCGGCAGCCGGCGGGCGATTGGTCGTAATCCAGGATAAAGACATGCATGGGACGGAGGCG
TTTGGCCAAGACGTCCAAAGCCCAGGCAAACACGTTATACAGGTCGCCGTTGGGGGCCAG
CAACTCGGGGGCCCGAAACAGGGTAAATAACGTGTCCCCGATATGGGGTCGTGGGCCCGC
GTTGCTCTGGGGCTCGGCACCCTGGGGCGGCACGGCCGCCCCCGAAAGCTGTCCCCAATC
CTCCCGCCACGACCCGCCGCCCTGCAGATACCGCACCGTATTGGCAAGCAGCCCATAAAC
GCGGCGAATCGCGGCCAGCATAGCCAGGTCAAGCCGCTCGCCGGGGCGCTGGCGTTTGGC
CAGGCGGTCGATGTGTCTGTCCTCCGGAAGGGCCCCCAACACGATGTTTGTGCCGGGCAA
GGTCGGCGGGATGAGGGCCACGAACGCCAGCACGGCCTGGGGGGTCATGCTGCCCATAAG
GTATCGCGCGGCCGGGTAGCACAGGAGGGCGGCGATGGGATGGCGGTCGAAGATGAGGGT
GAGGGCCGGGGGCGGGGCATGTGAGCTCCCAGCCTCCCCCCCGATATGAGGAGCCAGAAC
GGCGTCGGTCACGGCATAAGGCATGCCCATTGTTATCTGGGCGCTTGTCATTACCACCGC
CGCGTCCCCGGCCGATATCTCACCCTGGTCGAGGCGGTGTTGTGTGGTGTAGATGTTCGC
GATTGTCTCGGAAGCCCCCAACACCCGCCAGTAAGTCATCGGCTCGGGTACGTAGACGAT
ATCGTCGCGCGAACCCAGGGCCACCAGCAGTTGCGTGGTGGTGGTTTTCCCCATCCCGTG
GGGACCGTCTATATAAACCCGCAGTAGCGTGGGCATTTTCTGCTCCAGGCGGACTTCCGT
GGCTTTTTGTTGCCGGCGAGGGCGCAACGCCGTACGTCGGTTGTTATGGCCGCGAGAACG
CGCAGCCTGGTCGAACGCAGACGCGTGTTGATGGCAGGGGTACGAAGCCAT
PF00693
Herpes_TK
function
catalytic activity
function
nucleotide binding
function
purine nucleotide binding
function
adenyl nucleotide binding
function
nucleobase, nucleoside, nucleotide kinase activity
function
transferase activity
function
nucleoside kinase activity
function
ATP binding
function
deoxynucleoside kinase activity
function
transferase activity, transferring phosphorus-containing groups
function
thymidine kinase activity
function
binding
function
kinase activity
process
nucleotide metabolism
process
metabolism
process
pyrimidine nucleotide metabolism
process
cellular metabolism
process
pyrimidine nucleotide biosynthesis
process
pyrimidine nucleoside monophosphate biosynthesis
process
pyrimidine ribonucleoside monophosphate biosynthesis
process
TMP biosynthesis
process
physiological process
process
nucleobase, nucleoside, nucleotide and nucleic acid metabolism
"
|
| rdfs:label |
"(South)-Methanocarba-Thymidine"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object