Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03145"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"4-Methyl-5-Hydroxyethylthiazole Phosphate"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.
4,5-disubstituted Thiazoles
Organic Compounds
Heterocyclic Compounds
Azoles
Thiazoles
Organic Phosphoric Acids
Organophosphate Esters
Polyamines
organic phosphate
phosphoric acid ester
polyamine
organonitrogen compound
logP
0.09
ALOGPS
logS
-1.9
ALOGPS
Water Solubility
2.73e+00 g/l
ALOGPS
logP
-0.51
ChemAxon
IUPAC Name
[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid
ChemAxon
Traditional IUPAC Name
2-(4-methyl-1,3-thiazol-5-yl)ethoxyphosphonic acid
ChemAxon
Molecular Weight
223.187
ChemAxon
Monoisotopic Weight
223.006815015
ChemAxon
SMILES
CC1=C(CCOP(O)(O)=O)SC=N1
ChemAxon
Molecular Formula
C6H10NO4PS
ChemAxon
InChI
InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)
ChemAxon
InChIKey
InChIKey=OCYMERZCMYJQQO-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
79.65
ChemAxon
Refractivity
48.2
ChemAxon
Polarizability
19.25
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
1.61
ChemAxon
pKa (strongest basic)
2.58
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
ChEBI
17857
PubChem Compound
1137
PubChem Substance
46508962
PDB
TZP
BE0001327
Thiamine-phosphate synthase
Bacillus subtilis (strain 168)
# 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
Thiamine-phosphate synthase
Coenzyme transport and metabolism
Condenses 4-methyl-5-(beta-hydroxyethyl)thiazole monophosphate (THZ-P) and 4-amino-5-hydroxymethyl pyrimidine pyrophosphate (HMP-PP) to form thiamine monophosphate (TMP)
thiE
None
4.99
23681.0
Bacillus subtilis (strain 168)
GenBank Gene Database
X73124
UniProtKB
P39594
UniProt Accession
THIE_BACSU
EC 2.5.1.3
Thiamine-phosphate synthase
TMP pyrophosphorylase
TMP-PPase
>Thiamine-phosphate pyrophosphorylase
MTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFREKGGDALTGEARIK
FAEKAQAACREAGVPFIVNDDVELALNLKADGIHIGQEDANAKEVRAAIGDMILGVSAHT
MSEVKQAEEDGADYVGLGPIYPTETKKDTRAVQGVSLIEAVRRQGISIPIVGIGGITIDN
AAPVIQAGADGVSMISAISQAEDPESAARKFREEIQTYKTGR
>669 bp
ATGACTCGTATTTCTCGGGAAATGATGAAAGAGTTATTATCTGTATACTTCATTATGGGG
TCAAACAATACGAAAGCCGATCCTGTTACAGTTGTACAAAAAGCGTTAAAAGGCGGTGCC
ACCCTGTACCAGTTCCGTGAAAAAGGCGGGGATGCGCTGACAGGAGAGGCTCGGATTAAA
TTTGCTGAAAAAGCGCAGGCAGCTTGCCGTGAAGCTGGTGTTCCGTTCATTGTCAATGAT
GATGTGGAATTGGCTCTGAATCTGAAAGCTGATGGTATCCACATCGGCCAGGAAGACGCA
AATGCGAAAGAGGTAAGAGCTGCCATAGGTGATATGATTCTCGGCGTTTCTGCCCATACG
ATGTCTGAGGTGAAGCAAGCCGAAGAAGACGGAGCGGATTATGTCGGGCTTGGGCCGATC
TATCCGACTGAAACGAAAAAAGATACGAGAGCGGTACAGGGTGTATCTCTTATCGAAGCA
GTGCGCCGCCAAGGCATCAGCATTCCAATTGTCGGCATCGGCGGAATCACAATAGATAAT
GCCGCACCTGTTATCCAAGCGGGGGCCGATGGCGTCAGTATGATCAGCGCCATCAGTCAG
GCGGAGGATCCTGAGAGTGCTGCACGCAAGTTTCGTGAGGAAATTCAAACGTATAAAACA
GGAAGATAA
PF02581
TMP-TENI
function
metal ion binding
function
catalytic activity
function
thiamin-phosphate diphosphorylase activity
function
magnesium ion binding
function
ion binding
function
transferase activity
function
transferase activity, transferring alkyl or aryl (other than methyl) groups
function
binding
process
metabolism
process
cellular metabolism
process
thiamin biosynthesis
process
vitamin metabolism
process
water-soluble vitamin metabolism
process
thiamin and derivative metabolism
process
thiamin metabolism
process
physiological process
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object