Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02553"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Glutathionylspermidine Disulfide"
|
| rdf:type | |
| 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 and Derivatives
Alpha Amino Acid Amides
Amino Fatty Acids
Dicarboxylic Acids and Derivatives
Secondary Carboxylic Acid Amides
Organic Disulfides
Polyols
Dialkylamines
Polyamines
Carboxylic Acids
Enolates
Monoalkylamines
n-acyl-alpha amino acid or derivative
alpha-amino acid amide
alpha-amino acid or derivative
dicarboxylic acid derivative
organic disulfide
secondary carboxylic acid amide
carboxamide group
polyol
enolate
carboxylic acid
secondary aliphatic amine
secondary amine
polyamine
organonitrogen compound
primary amine
amine
primary aliphatic amine
logP
-3.7
ALOGPS
logS
-4.1
ALOGPS
Water Solubility
7.47e-02 g/l
ALOGPS
logP
-13
ChemAxon
IUPAC Name
(2S)-2-amino-4-{[(1S)-2-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]disulfanyl}-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]carbamoyl}butanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-amino-4-{[(1S)-2-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]disulfanyl}-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]carbamoyl}butanoic acid
ChemAxon
Molecular Weight
867.092
ChemAxon
Monoisotopic Weight
866.446627772
ChemAxon
SMILES
NCCCCNCCCNC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](N)C(O)=O
ChemAxon
Molecular Formula
C34H66N12O10S2
ChemAxon
InChI
InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24+,25-,26-/m1/s1
ChemAxon
InChIKey
InChIKey=HCMZDPYSWPSKSP-XDZVQPMWSA-N
ChemAxon
Polar Surface Area (PSA)
377.34
ChemAxon
Refractivity
220.19
ChemAxon
Polarizability
94.17
ChemAxon
Rotatable Bond Count
37
ChemAxon
H Bond Acceptor Count
16
ChemAxon
H Bond Donor Count
14
ChemAxon
pKa (strongest acidic)
1.44
ChemAxon
pKa (strongest basic)
10.99
ChemAxon
Physiological Charge
4
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
46936422
PubChem Substance
46505065
ChemSpider
2628005
PDB
TS4
BE0000648
Glutathione reductase, mitochondrial
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
unknown
Glutathione reductase, mitochondrial
RNA processing and modification
Maintains high levels of reduced glutathione in the cytosol
GSR
8p21.1
Mitochondrion. Cytoplasm
None
8.66
56258.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:4623
GenAtlas
GSR
GeneCards
GSR
GenBank Gene Database
X15722
GenBank Protein Database
31825
UniProtKB
P00390
UniProt Accession
GSHR_HUMAN
EC 1.8.1.7
Glutathione reductase, mitochondrial precursor
GR
GRase
>Glutathione reductase, mitochondrial precursor
MALLPRALSAGAGPSWRRAARAFRGFLLLLPEPAALTRALSRAMACRQEPQPQGPPPAAG
AVASYDYLVIGGGSGGLASARRAAELGARAAVVESHKLGGTCVNVGCVPKKVMWNTAVHS
EFMHDHADYGFPSCEGKFNWRVIKEKRDAYVSRLNAIYQNNLTKSHIEIIRGHAAFTSDP
KPTIEVSGKKYTAPHILIATGGMPSTPHESQIPGASLGITSDGFFQLEELPGRSVIVGAG
YIAVEMAGILSALGSKTSLMIRHDKVLRSFDSMISTNCTEELENAGVEVLKFSQVKEVKK
TLSGLEVSMVTAVPGRLPVMTMIPDVDCLLWAIGRVPNTKDLSLNKLGIQTDDKGHIIVD
EFQNTNVKGIYAVGDVCGKALLTPVAIAAGRKLAHRLFEYKEDSKLDYNNIPTVVFSHPP
IGTVGLTEDEAIHKYGIENVKTYSTSFTPMYHAVTKRKTKCVMKMVCANKEEKVVGIHMQ
GLGCDEMLQGFAVAVKMGATKADFDNTVAIHPTSSEELVTLR
>1569 bp
ATGGCCCTGCTGCCCCGAGCCCTGAGCGCCGGCGCGGGACCGAGCTGGCGGCGGGCGGCG
CGCGCCTTCCGAGGCTTCCTGCTGCTTCTGCCCGAGCCCGCGGCCCTCACGCGCGCCCTC
TCCCGTGCCATGGCCTGCAGGCAGGAGCCGCAGCCGCAGGGCCCGCCGCCCGCTGCTGGC
GCCGTGGCCTCCTATGACTACCTGGTGATCGGGGGCGGCTCGGGCGGGCTGGCCAGCGCG
CGCAGGGCGGCCGAGCTGGGTGCCAGGGCCGCCGTGGTGGAGAGCCACAAGCTGGGTGGC
ACTTGCGTGAATGTTGGATGTGTACCCAAAAAGGTAATGTGGAACACAGCTGTCCACTCT
GAATTCATGCATGATCATGCTGATTATGGCTTTCCAAGTTGTGAGGGTAAATTCAATTGG
CGTGTTATTAAGGAAAAGCGGGATGCCTATGTGAGCCGCCTGAATGCCATCTATCAAAAC
AATCTCACCAAGTCCCATATAGAAATCATCCGTGGCCATGCAGCCTTCACGAGTGATCCC
AAGCCCACAATAGAGGTCAGTGGGAAAAAGTACACCGCCCCACACATCCTGATCGCCACA
GGTGGTATGCCCTCCACCCCTCATGAGAGCCAGATCCCCGGTGCCAGCTTAGGAATAACC
AGCGATGGATTTTTTCAGCTGGAAGAATTGCCCGGCCGCAGCGTCATTGTTGGTGCAGGT
TACATTGCTGTGGAGATGGCAGGGATCCTGTCAGCCCTGGGTTCTAAGACATCACTGATG
ATACGGCATGATAAGGTACTTAGAAGTTTTGATTCAATGATCAGCACCAACTGCACGGAG
GAGCTGGAGAACGCTGGCGTGGAGGTGCTGAAGTTCTCCCAGGTCAAGGAGGTTAAAAAG
ACTTTGTCGGGCTTGGAAGTCAGCATGGTTACTGCAGTTCCCGGTAGGCTACCAGTCATG
ACCATGATTCCAGATGTTGACTGCCTGCTCTGGGCCATTGGGCGGGTCCCGAATACCAAG
GACCTGAGTTTAAACAAACTGGGGATTCAAACCGATGACAAGGGTCATATCATCGTAGAC
GAATTCCAGAATACCAACGTCAAAGGCATCTATGCAGTTGGGGATGTATGTGGAAAAGCT
CTTCTTACTCCAGTTGCAATAGCTGCTGGCCGAAAACTTGCCCATCGACTTTTTGAATAT
AAGGAAGATTCCAAATTAGATTATAACAACATCCCAACTGTGGTCTTCAGCCACCCCCCT
ATTGGGACAGTGGGACTCACGGAAGATGAAGCCATTCATAAATATGGAATAGAAAATGTG
AAGACCTATTCAACGAGCTTTACCCCGATGTATCACGCAGTTACCAAAAGGAAAACAAAA
TGTGTGATGAAAATGGTCTGTGCTAACAAGGAAGAAAAGGTGGTTGGGATCCATATGCAG
GGACTTGGGTGTGATGAAATGCTGCAGGGTTTTGCTGTTGCAGTGAAGATGGGAGCAACG
AAGGCAGACTTTGACAACACAGTCGCCATTCACCCTACCTCTTCAGAAGAGCTGGTCACA
CTTCGTTGA
PF00070
Pyr_redox
PF07992
Pyr_redox_2
PF02852
Pyr_redox_dim
component
cell
component
intracellular
component
cytoplasm
function
oxidoreductase activity
function
transporter activity
function
electron transporter activity
function
disulfide oxidoreductase activity
function
glutathione-disulfide reductase activity
function
binding
function
purine nucleotide binding
function
adenyl nucleotide binding
function
catalytic activity
function
FAD binding
function
nucleotide binding
process
cofactor metabolism
process
coenzyme metabolism
process
glutathione metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
process
metabolism
process
cellular metabolism
"
|
| 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