Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04503"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the hippuric acid derivatives. These are compounds containing an hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
Hippuric Acid Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzamides
N-acyl-alpha Amino Acids
Benzenesulfonamides
Tricarboxylic Acids and Derivatives
Benzoyl Derivatives
Pyrrolidine Carboxylic Acids
Amino Fatty Acids
Sulfonamides
Sulfonyls
Secondary Carboxylic Acid Amides
Polyols
Carboxylic Acids
Enolates
Polyamines
alpha-amino acid or derivative
benzenesulfonamide
tricarboxylic acid derivative
pyrrolidine carboxylic acid or derivative
pyrrolidine carboxylic acid
benzoyl
sulfonyl
sulfonic acid derivative
sulfonamide
pyrrolidine
secondary carboxylic acid amide
carboxamide group
polyol
carboxylic acid
polyamine
carboxylic acid derivative
enolate
amine
organonitrogen compound
logP
-0.47
ALOGPS
logS
-2.9
ALOGPS
Water Solubility
6.11e-01 g/l
ALOGPS
logP
-0.11
ChemAxon
IUPAC Name
(2S)-2-({4-[(2R)-2-carboxypyrrolidine-1-sulfonyl]phenyl}formamido)pentanedioic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-({4-[(2R)-2-carboxypyrrolidine-1-sulfonyl]phenyl}formamido)pentanedioic acid
ChemAxon
Molecular Weight
428.414
ChemAxon
Monoisotopic Weight
428.088950938
ChemAxon
SMILES
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)S(=O)(=O)N1CCC[C@]1([H])C(O)=O)C(O)=O
ChemAxon
Molecular Formula
C17H20N2O9S
ChemAxon
InChI
InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1
ChemAxon
InChIKey
InChIKey=NDDOUBGQRWFVQM-QWHCGFSZSA-N
ChemAxon
Polar Surface Area (PSA)
178.38
ChemAxon
Refractivity
96.72
ChemAxon
Polarizability
40.68
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
9
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
2.4
ChemAxon
pKa (strongest basic)
-1.3
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
445505
PubChem Substance
46506700
ChemSpider
393128
PDB
TP3
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
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
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
"
|
| rdf:type | |
| rdfs:label |
"Sp-722"
|
| 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