Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03558"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Sp-876"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta).
Hybrid Peptides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
N-acyl-alpha Amino Acids
Hippuric Acid Derivatives
Alpha Amino Acid Amides
Beta Amino Acids and Derivatives
Benzenesulfonamides
Tricarboxylic Acids and Derivatives
Pyrrolidinecarboxamides
Benzoyl Derivatives
Amino Fatty Acids
Sulfonyls
Sulfonamides
Secondary Carboxylic Acid Amides
Polyols
Polyamines
Carboxylic Acids
Enolates
n-acyl-alpha-amino acid
n-acyl-alpha amino acid or derivative
hippurate
alpha-amino acid amide
beta amino acid or derivative
alpha-amino acid or derivative
benzenesulfonamide
benzamide
tricarboxylic acid derivative
pyrrolidine-2-carboxamide
benzoyl
pyrrolidine carboxylic acid or derivative
benzene
sulfonamide
pyrrolidine
sulfonyl
sulfonic acid derivative
carboxamide group
secondary carboxylic acid amide
polyol
carboxylic acid
polyamine
enolate
amine
alcohol
organonitrogen compound
logP
-0.89
ALOGPS
logS
-3.1
ALOGPS
Water Solubility
3.53e-01 g/l
ALOGPS
logP
-0.98
ChemAxon
IUPAC Name
(2R)-2-({4-[(2S)-2-[(2-carboxyethyl)carbamoyl]pyrrolidine-1-sulfonyl]phenyl}formamido)pentanedioic acid
ChemAxon
Traditional IUPAC Name
(2R)-2-({4-[(2S)-2-[(2-carboxyethyl)carbamoyl]pyrrolidine-1-sulfonyl]phenyl}formamido)pentanedioic acid
ChemAxon
Molecular Weight
499.492
ChemAxon
Monoisotopic Weight
499.126064725
ChemAxon
SMILES
OC(=O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O
ChemAxon
Molecular Formula
C20H25N3O10S
ChemAxon
InChI
InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m1/s1
ChemAxon
InChIKey
InChIKey=SRAHBOKVSSZEHQ-CABCVRRESA-N
ChemAxon
Polar Surface Area (PSA)
207.48
ChemAxon
Refractivity
114.23
ChemAxon
Polarizability
47.04
ChemAxon
Rotatable Bond Count
11
ChemAxon
H Bond Acceptor Count
10
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
2.58
ChemAxon
pKa (strongest basic)
-1.3
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
0
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936716
PubChem Substance
46504915
PDB
TP4
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
"
|
| 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