Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03818"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdfs:label |
"N-[Tosyl-D-Prolinyl]Amino-Ethanethiol"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids.
Alpha Amino Acid Amides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Benzenesulfonamides
Pyrrolidinecarboxamides
Toluenes
Sulfonyls
Sulfonamides
Secondary Carboxylic Acid Amides
Enolates
Carboxylic Acids
Polyamines
Alkylthiols
benzenesulfonamide
pyrrolidine carboxylic acid or derivative
pyrrolidine-2-carboxamide
toluene
benzene
sulfonic acid derivative
sulfonamide
sulfonyl
pyrrolidine
carboxamide group
secondary carboxylic acid amide
alkylthiol
carboxylic acid
polyamine
enolate
amine
organonitrogen compound
logP
1.55
ALOGPS
logS
-3.2
ALOGPS
Water Solubility
2.18e-01 g/l
ALOGPS
logP
1.46
ChemAxon
IUPAC Name
(2R)-1-[(4-methylbenzene)sulfonyl]-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide
ChemAxon
Traditional IUPAC Name
(2R)-1-(4-methylbenzenesulfonyl)-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide
ChemAxon
Molecular Weight
328.45
ChemAxon
Monoisotopic Weight
328.091533896
ChemAxon
SMILES
[H][C@@]1(CCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)NCCS
ChemAxon
Molecular Formula
C14H20N2O3S2
ChemAxon
InChI
InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1
ChemAxon
InChIKey
InChIKey=NWUYDTGYTUQMDG-CYBMUJFWSA-N
ChemAxon
Polar Surface Area (PSA)
66.48
ChemAxon
Refractivity
85.62
ChemAxon
Polarizability
34.27
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
10.07
ChemAxon
pKa (strongest basic)
-4.3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
445503
PubChem Substance
46507357
ChemSpider
393126
PDB
TP2
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
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object