Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02031"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(6s)-5,6,7,8-Tetrahydrofolate"
|
| rdf:type | |
| ns1:description |
"
135-16-0
experimental
This compound belongs to the pteroic acids and derivatives. These are compounds that are composed of a pterin with a 4-aminobenzoic acid (or derviative) at the 6 position on the pteridine ring.
Pteroic Acids and Derivatives
Organic Compounds
Heterocyclic Compounds
Pteridines and Derivatives
Pterins and Derivatives
N-acyl-alpha Amino Acids
Hippuric Acid Derivatives
Benzoyl Derivatives
Amino Fatty Acids
Pyrimidones
Dicarboxylic Acids and Derivatives
Primary Aromatic Amines
Polyols
Secondary Carboxylic Acid Amides
Polyamines
Carboxylic Acids
Secondary Amines
Enolates
n-acyl-alpha amino acid or derivative
n-acyl-alpha-amino acid
hippurate
alpha-amino acid or derivative
benzamide
benzoyl
pyrimidone
benzene
dicarboxylic acid derivative
pyrimidine
primary aromatic amine
secondary carboxylic acid amide
carboxamide group
polyol
polyamine
secondary amine
enolate
carboxylic acid
carboxylic acid derivative
primary amine
amine
organonitrogen compound
logP
-1.5
ALOGPS
logS
-3.2
ALOGPS
Water Solubility
2.88e-01 g/l
ALOGPS
logP
-3.2
ChemAxon
IUPAC Name
(2R)-2-{[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid
ChemAxon
Traditional IUPAC Name
(2R)-2-{[4-({[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid
ChemAxon
Molecular Weight
445.4292
ChemAxon
Monoisotopic Weight
445.170981503
ChemAxon
SMILES
NC1=NC2=C(N[C@H](CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
ChemAxon
Molecular Formula
C19H23N7O6
ChemAxon
InChI
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m1/s1
ChemAxon
InChIKey
InChIKey=MSTNYGQPCMXVAQ-VXGBXAGGSA-N
ChemAxon
Polar Surface Area (PSA)
207.27
ChemAxon
Refractivity
121.59
ChemAxon
Polarizability
43.98
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
11
ChemAxon
H Bond Donor Count
8
ChemAxon
pKa (strongest acidic)
3.2
ChemAxon
pKa (strongest basic)
4.62
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
ChEBI
15635
PubChem Compound
46936291
PubChem Substance
46508587
KEGG Compound
C00101
PDB
THG
BE0001433
Nitric oxide synthase oxygenase
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
Nitric oxide synthase oxygenase
Involved in nitric-oxide synthase activity
Catalyzes the production of nitric oxide
nos
None
5.78
38751.0
Bacillus subtilis (strain 168)
GenBank Gene Database
D86417
GenBank Protein Database
2443234
UniProtKB
O34453
UniProt Accession
NOSO_BACSU
EC 1.-.-.-
NOSoxy-like protein
>Nitric oxide synthase oxygenase
MKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKE
EVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPA
SCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSD
LELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGI
AADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDW
TWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE
>1011 bp
TTACTCATAAGGCTTATCTTGATAAAAATAGTTCGGCTTAACGATTGAGTTATCATAGGA
GCGGTGGAAGATATGAGTGGCAGCGGGTGAAATTGGCGGAATCAGCCACGTCCAGTCCCC
CGTCAGCTTTCTGCCCGCTTCTTCCTCCTGTTCTTCAAACCGTTTAAACTGGCTTGCCGC
TGTATGATGGTCAACGATGCTGACACCCTGCTTTTTATACGAGTGCAGCACAGCTTTATT
CAATTCAACTAGCGCTTGATCCTTCCATAAATCCGTATTGTAATCAGCGGCGATGCCGAT
CACGGACGCTACTTTTTTGAGCTTGTCGTACCGCTTTTCATCTGCGAGGTTTCTCGCTCC
GATCTCCGTGCCCATATACCAGCCGTTAAATGGCGCGGCATTATAATGAATGCCCCCGAC
CTCAAGCTTCATATCAGAAATAATAGGCACGCCGTACCACTTCAGCTCCAAATCAGAAAA
CGCCTCGATGTCCGGATGTGTGATTGGAACCTCAATCACAAGTGAACGCGGCAGCTCATA
CCAGACAGGCTGCTCGTCCCCTTTCATGCGAAAAATGAGCGGCAGCAGGTCAAAATCCGT
TCGCTCTCCGCGCCAGCCGAGCTCTTCGCAGGCTGCTGTCAGGGAACAGGAAGCCGGGTC
GCCGATTCTTTCTCCGTCTGACTCATATCCAGCGTACCGGATCAGCTGATGATTCCAGAT
CTCGACTTGCTTTTCACCCTTCTCTTCCGGAGGGAAAATCGTAATGGTCGGTCTGATTTT
CCCGTTATTGGTGGCGGTTTCAATATGGTGAAAGAGGGCATCACGCACTTCCTCCTTCGT
CCGGACGTCTCGTCTGTCGATAACATTCAGCGAATTCCAGAACAATCTGCCGATGCAGCG
GTTGCTGTTTCTCCAAGCCATTTTCGCTCCGTGCTCCAGCTCTTCCTTCGTATGTACATA
GCTTCCGGTCAGGTCAATTTCACTTTTAATGTCCGCGAGACGGTCTTTCAC
PF02898
NO_synthase
function
oxidoreductase activity
function
monooxygenase activity
function
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen
function
nitric-oxide synthase activity
function
catalytic activity
process
metabolism
process
biosynthesis
process
nitric oxide biosynthesis
process
physiological process
BE0001438
Thymidylate synthase
Escherichia coli (strain K12)
# 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
Thymidylate synthase
Nucleotide transport and metabolism
Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation
thyA
Cytoplasm
None
5.94
30480.0
Escherichia coli (strain K12)
GenBank Gene Database
J01710
GenBank Protein Database
147987
UniProtKB
P0A884
UniProt Accession
TYSY_ECOLI
EC 2.1.1.45
TS
TSase
>Thymidylate synthase
MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELL
WFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLK
NDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIAS
YALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIF
DYRFEDFEIEGYDPHPGIKAPVAI
>795 bp
ATGAAACAGTATTTAGAACTGATGCAAAAAGTGCTCGACGAAGGCACACAGAAAAACGAC
CGTACCGGAACCGGAACGCTTTCCATTTTTGGTCATCAGATGCGTTTTAACCTGCAAGAT
GGATTCCCGCTGGTGACAACTAAACGTTGCCACCTGCGTTCCATCATCCATGAACTGCTG
TGGTTTCTGCAGGGCGACACTAACATTGCTTATCTACACGAAAACAATGTCACCATCTGG
GACGAATGGGCCGATGAAAACGGCGACCTCGGGCCAGTGTATGGTAAACAGTGGCGCGCC
TGGCCAACGCCAGATGGTCGTCATATTGACCAGATCACTACGGTACTGAACCAGCTGAAA
AACGACCCGGATTCGCGCCGCATTATTGTTTCAGCGTGGAACGTAGGCGAACTGGATAAA
ATGGCGCTGGCACCGTGCCATGCATTCTTCCAGTTCTATGTGGCAGACGGCAAACTCTCT
TGCCAGCTTTATCAGCGCTCCTGTGACGTCTTCCTCGGCCTGCCGTTCAACATTGCCAGC
TACGCGTTATTGGTGCATATGATGGCGCAGCAGTGCGATCTGGAAGTGGGTGATTTTGTC
TGGACCGGTGGCGACACGCATCTGTACAGCAACCATATGGATCAAACTCATCTGCAATTA
AGCCGCGAACCGCGTCCGCTGCCGAAGTTGATTATCAAACGTAAACCCGAATCCATCTTC
GACTACCGTTTCGAAGACTTTGAGATTGAAGGCTACGATCCGCATCCGGGCATTAAAGCG
CCGGTGGCTATCTAA
PF00303
Thymidylat_synt
function
transferase activity
function
transferase activity, transferring one-carbon groups
function
methyltransferase activity
function
5,10-methylenetetrahydrofolate-dependent methyltransferase activity
function
thymidylate synthase activity
function
catalytic activity
process
metabolism
process
pyrimidine nucleoside monophosphate biosynthesis
process
cellular metabolism
process
pyrimidine deoxyribonucleoside monophosphate biosynthesis
process
dTMP biosynthesis
process
nucleobase, nucleoside, nucleotide and nucleic acid metabolism
process
nucleotide metabolism
process
physiological process
process
pyrimidine nucleotide metabolism
process
pyrimidine nucleotide biosynthesis
"
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| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object