Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03686"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"S-(P-Nitrobenzyl)Glutathione"
|
| 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
Nitrobenzenes
Amino Fatty Acids
Dicarboxylic Acids and Derivatives
Nitro Compounds
Secondary Carboxylic Acid Amides
Nitronic Acids
Polyols
Enolates
Thioethers
Polyamines
Organic Oxoazanium Compounds
Carboxylic Acids
Monoalkylamines
n-acyl-alpha amino acid or derivative
n-acyl-alpha-amino acid
alpha-amino acid amide
alpha-amino acid or derivative
nitrobenzene
benzene
dicarboxylic acid derivative
carboxamide group
polyol
nitro compound
secondary carboxylic acid amide
nitronic acid
thioether
polyamine
carboxylic acid
enolate
organic oxoazanium
primary aliphatic amine
organonitrogen compound
amine
primary amine
logP
-1.4
ALOGPS
logS
-3.7
ALOGPS
Water Solubility
8.61e-02 g/l
ALOGPS
logP
-3
ChemAxon
IUPAC Name
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(4-nitrophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid
ChemAxon
Molecular Weight
442.444
ChemAxon
Monoisotopic Weight
442.11583439
ChemAxon
SMILES
N[C@@H](CCC(=O)N[C@H](CSCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
ChemAxon
Molecular Formula
C17H22N4O8S
ChemAxon
InChI
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1
ChemAxon
InChIKey
InChIKey=OAWORKDPTSAMBZ-QWHCGFSZSA-N
ChemAxon
Polar Surface Area (PSA)
204.64
ChemAxon
Refractivity
105.75
ChemAxon
Polarizability
42.73
ChemAxon
Rotatable Bond Count
13
ChemAxon
H Bond Acceptor Count
9
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
1
ChemAxon
Bioavailability
0
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936755
PubChem Substance
46508527
PDB
GTB
BE0000814
Glutathione S-transferase P
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 P
Involved in glutathione transferase activity
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles
GSTP1
11q13
None
5.3
23225.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:4638
GenAtlas
GSTP1
GeneCards
GSTP1
GenBank Gene Database
M24485
GenBank Protein Database
31946
UniProtKB
P09211
UniProt Accession
GSTP1_HUMAN
EC 2.5.1.18
GST class-pi
GSTP1-1
>Glutathione S-transferase P
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDL
TLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVK
ALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYV
GRLSARPKLKAFLASPEYVNLPINGNGKQ
>633 bp
ATGCCGCCCTACACCGTGGTCTATTTCCCAGTTCGAGGCCGCTGCGCGGCCCTGCGCATG
CTGCTGGCAGATCAGGGCCAGAGCTGGAAGGAGGAGGTGGTGACCGTGGAGACGTGGCAG
GAGGGCTCACTCAAAGCCTCCTGCCTATACGGGCAGCTCCCCAAGTTCCAGGACGGAGAC
CTCACCCTGTACCAGTCCAATACCATCCTGCGTCACCTGGGCCGCACCCTTGGGCTCTAT
GGGAAGGACCAGCAGGAGGCAGCCCTGGTGGACATGGTGAATGACGGCGTGGAGGACCTC
CGCTGCAAATACATCTCCCTCATCTACACCAACTATGAGGCGGGCAAGGATGACTATGTG
AAGGCACTGCCCGGGCAACTGAAGCCTTTTGAGACCCTGCTGTCCCAGAACCAGGGAGGC
AAGACCTTCATTGTGGGAGACCAGATCTCCTTCGCTGACTACAACCTGCTGGACTTGCTG
CTGATCCATGAGGTCCTAGCCCCTGGCTGCCTGGATGCGTTCCCCCTGCTCTCAGCATAT
GTGGGGCGCCTCAGCGCCCGGCCCAAGCTCAAGGCCTTCCTGGCCTCCCCTGAGTACGTG
AACCTCCCCATCAATGGCAACGGGAAACAGTGA
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
"
|
| rdf:type | |
| 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