Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03706"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"1-Hydroxy-2-S-Glutathionyl-3-Para-Nitrophenoxy-Propane"
|
| rdf:type | |
| ns1: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
Nitrophenols and Derivatives
Nitrobenzenes
Phenol Ethers
Alkyl Aryl Ethers
Amino Fatty Acids
Dicarboxylic Acids and Derivatives
Nitronic Acids
Polyols
Nitro Compounds
Secondary Carboxylic Acid Amides
Primary Alcohols
Enolates
Polyamines
Carboxylic Acids
Organic Oxoazanium Compounds
Thioethers
Monoalkylamines
n-acyl-alpha amino acid or derivative
n-acyl-alpha-amino acid
alpha-amino acid amide
alpha-amino acid or derivative
nitrophenol derivative
nitrobenzene
phenol ether
alkyl aryl ether
dicarboxylic acid derivative
benzene
nitronic acid
nitro compound
carboxamide group
polyol
secondary carboxylic acid amide
polyamine
primary alcohol
organic oxoazanium
carboxylic acid
ether
thioether
enolate
primary amine
alcohol
primary aliphatic amine
organonitrogen compound
amine
logP
-1.9
ALOGPS
logS
-3.3
ALOGPS
Water Solubility
2.74e-01 g/l
ALOGPS
logP
-4
ChemAxon
IUPAC Name
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(2R)-1-hydroxy-3-(4-nitrophenoxy)propan-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(2R)-1-hydroxy-3-(4-nitrophenoxy)propan-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
ChemAxon
Molecular Weight
502.496
ChemAxon
Monoisotopic Weight
502.136963762
ChemAxon
SMILES
N[C@@H](CCC(=O)N[C@H](CS[C@H](CO)COC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
ChemAxon
Molecular Formula
C19H26N4O10S
ChemAxon
InChI
InChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14+,15-/m1/s1
ChemAxon
InChIKey
InChIKey=YWXHXYSGHBAIBL-QLFBSQMISA-N
ChemAxon
Polar Surface Area (PSA)
234.1
ChemAxon
Refractivity
117.84
ChemAxon
Polarizability
48.54
ChemAxon
Rotatable Bond Count
16
ChemAxon
H Bond Acceptor Count
11
ChemAxon
H Bond Donor Count
6
ChemAxon
pKa (strongest acidic)
1.8
ChemAxon
pKa (strongest basic)
9.31
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
46936761
PubChem Substance
46505823
PDB
EPY
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
"
|
| 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