Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03032"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| owl:sameAs | |
| rdfs:label |
"S-Octylglutathione"
|
| drugbank:description |
"
experimental
This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Peptides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
N-acyl-alpha Amino Acids
Alpha Amino Acid Amides
Amino Fatty Acids
Dicarboxylic Acids and Derivatives
Secondary Carboxylic Acid Amides
Polyols
Thioethers
Enolates
Carboxylic Acids
Polyamines
Monoalkylamines
n-acyl-alpha-amino acid
n-acyl-alpha amino acid or derivative
alpha-amino acid amide
alpha-amino acid or derivative
dicarboxylic acid derivative
carboxamide group
polyol
secondary carboxylic acid amide
polyamine
carboxylic acid
thioether
enolate
primary aliphatic amine
primary amine
amine
organonitrogen compound
logP
-0.83
ALOGPS
logS
-4.1
ALOGPS
Water Solubility
3.41e-02 g/l
ALOGPS
logP
-1.5
ChemAxon
IUPAC Name
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(octylsulfanyl)ethyl]carbamoyl}butanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-(octylsulfanyl)ethyl]carbamoyl}butanoic acid
ChemAxon
Molecular Weight
419.536
ChemAxon
Monoisotopic Weight
419.209006493
ChemAxon
SMILES
CCCCCCCCSC[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
ChemAxon
Molecular Formula
C18H33N3O6S
ChemAxon
InChI
InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14+/m0/s1
ChemAxon
InChIKey
InChIKey=MJWCZWAVSJZQNL-UONOGXRCSA-N
ChemAxon
Polar Surface Area (PSA)
158.82
ChemAxon
Refractivity
106.09
ChemAxon
Polarizability
46.38
ChemAxon
Rotatable Bond Count
17
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
1.81
ChemAxon
pKa (strongest basic)
9.31
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
9888340
PubChem Substance
46508495
PDB
GTY
BE0000812
Glutathione S-transferase Mu 4
Human
# 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
Glutathione S-transferase Mu 4
Involved in glutathione transferase activity
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1- chloro-2,4-dinitrobenzene
GSTM4
1p13.3
Cytoplasm
None
5.69
25430.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:4636
GenAtlas
GSTM4
GeneCards
GSTM4
GenBank Gene Database
M96234
GenBank Protein Database
306819
UniProtKB
Q03013
UniProt Accession
GSTM4_HUMAN
EC 2.5.1.18
GST class-mu 4
GSTM4-4
GTS-Mu2
>Glutathione S-transferase Mu 4
SMTLGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLP
YLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQAMDVSNQLARVCYSPDFE
KLKPEYLEELPTMMQHFSQFLGKRPWFVGDKITFVDFLAYDVLDLHRIFEPNCLDAFPNL
KDFISRFEGLEKISAYMKSSRFLPKPLYTRVAVWGNK
>657 bp
ATGTCCATGACACTGGGGTACTGGGACATCCGCGGGCTGGCCCACGCCATCCGCCTGCTC
CTGGAATACACAGACTCAAGCTACGAGGAAAAGAAGTATACGATGGGGGACGCTCCTGAC
TATGACAGAAGCCAGTGGCTGAATGAAAAATTCAAGCTGGGCCTAGACTTTCCCAATCTG
CCCTACTTGATTGATGGGGCTCACAAGATCACCCAGAGCAACGCCATCCTGTGCTACATT
GCCCGCAAGCACAACCTGTGTGGGGAGACAGAAGAGGAGAAGATTCGTGTGGACATTTTG
GAGAACCAGGCTATGGACGTCTCCAATCAGCTGGCCAGAGTCTGCTACAGCCCTGACTTT
GAGAAACTGAAGCCAGAATACTTGGAGGAACTTCCTACAATGATGCAGCACTTCTCACAG
TTCCTGGGGAAGAGGCCATGGTTTGTTGGAGACAAGATCACCTTTGTAGATTTCCTCGCC
TATGATGTCCTTGACCTCCACCGTATATTTGAGCCCAACTGCTTGGACGCCTTTCCAAAT
CTGAAGGACTTCATCTCCCGCTTTGAGGGCTTGGAGAAGATCTCTGCCTACATGAAGTCC
AGCCGCTTCCTCCCAAAACCTCTGTACACAAGGGTGGCTGTCTGGGGCAACAAGTAA
PF00043
GST_C
PF02798
GST_N
function
transferase activity
function
transferase activity, transferring alkyl or aryl (other than methyl) groups
function
glutathione transferase activity
function
catalytic activity
process
metabolism
process
physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object