Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03470"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Trypanothione"
|
| 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
Polyols
Secondary Carboxylic Acid Amides
Enolates
Dialkylamines
Carboxylic Acids
Polyamines
Alkylthiols
Monoalkylamines
n-acyl-alpha amino acid or derivative
alpha-amino acid amide
alpha-amino acid or derivative
dicarboxylic acid derivative
secondary carboxylic acid amide
carboxamide group
polyol
alkylthiol
enolate
carboxylic acid
secondary amine
polyamine
secondary aliphatic amine
primary aliphatic amine
primary amine
amine
organonitrogen compound
logP
-2.7
ALOGPS
logS
-4.8
ALOGPS
Water Solubility
1.21e-02 g/l
ALOGPS
logP
-11
ChemAxon
IUPAC Name
(2R)-2-amino-4-{[(1R)-1-{[({3-[(4-{2-[(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-3-sulfanylpropanamido]acetamido}butyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid
ChemAxon
Traditional IUPAC Name
trypanothione
ChemAxon
Molecular Weight
723.862
ChemAxon
Monoisotopic Weight
723.304380213
ChemAxon
SMILES
N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](N)C(O)=O)C(O)=O
ChemAxon
Molecular Formula
C27H49N9O10S2
ChemAxon
InChI
InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17+,18+,19-/m0/s1
ChemAxon
InChIKey
InChIKey=PHDOXVGRXXAYEB-MANSERQUSA-N
ChemAxon
Polar Surface Area (PSA)
313.27
ChemAxon
Refractivity
176.8
ChemAxon
Polarizability
74.97
ChemAxon
Rotatable Bond Count
27
ChemAxon
H Bond Acceptor Count
13
ChemAxon
H Bond Donor Count
13
ChemAxon
pKa (strongest acidic)
1.64
ChemAxon
pKa (strongest basic)
10.57
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
0
ChemAxon
ChEBI
17842
PubChem Compound
46936689
PubChem Substance
46505609
PDB
GCG
BE0001551
Trypanothione reductase
Trypanosoma cruzi
# 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
Trypanothione reductase
Energy production and conversion
Trypanothione is the parasite analog of glutathione; this enzyme is the equivalent of glutathione reductase
TPR
Cytoplasm
None
6.68
53868.0
Trypanosoma cruzi
GenBank Gene Database
M38051
GenBank Protein Database
162317
UniProtKB
P28593
UniProt Accession
TYTR_TRYCR
EC 1.8.1.12
N(1),N(8)- bis(glutathionyl)spermidine reductase
TR
>Trypanothione reductase
MMSKIFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGTCVNVGCVP
KKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKKLIAVKDEAVLNINKSYEEMFRDTEG
LEFFLGWGSLESKNVVNVRESADPASAVKERLETENILLASGSWPHMPNIPGIEHCISSN
EAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELT
KQLTANGIQILTKENPAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNA
GVMIKNGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGTNPRKTDHT
RVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHNISGSKYKTFVAKIITNHS
DGTVLGVHLLGDNAPEIIQGVGICLKLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVK
GEKMEKPSEASL
>1479 bp
ATGATGTCAAAAATTTTTGATTTGGTTGTCATTGGCGCCGGCTCGGGCGGACTGGAGGCT
GCTTGGAACGCGGCGACACTCTACAAGAAGCGGGTTGCGGTGATTGATGTTCAGATGGTT
CACGGGCCCCCGTTTTTTTCTGCTCTAGGCGGCACGTGTGTCAATGTTGGCTGCGTTCCG
AAGAAATTGATGGTTACAGGGGCCCAATACATGGAACACCTGCGCGAGTCCGCTGGGTTC
GGGTGGGAGTTTGATCGCACCACTCTCAGGGCGGAATGGAAGAAACTTATTGCTGTCAAG
GACGAGGCGGTGCTGAATATCAACAAGAGTTATGAGGAGATGTTTCGGGACACGGAGGGT
CTGGAGTTTTTTCTGGGCTGGGGATCACTGGAGTCAAAGAATGTCGTCAATGTTCGCGAG
AGTGCCGACCCGGCCAGCGCAGTGAAGGAGCGCCTGGAGACGGAGAACATTCTACTTGCC
AGTGGTTCGTGGCCGCACATGCCAAACATCCCTGGTATTGAGCATTGCATCAGCAGCAAT
GAGGCATTTTACCTGCCGGAGCCACCGCGTCGTGTCCTCACTGTCGGCGGAGGTTTCATT
TCCGTGGAGTTCGCCGGCATTTTTAACGCCTACAAGCCGAAAGACGGACAAGTGACGTTG
TGCTACCGCGGTGAAATGATCCTTCGTGGCTTTGACCACACTCTCCGTGAGGAACTCACA
AAGCAGCTCACCGCCAACGGCATTCAAATCCTTACAAAGGAAAATCCGGCCAAGGTGGAG
TTGAACGCGGATGGCAGCAAAAGTGTTACTTTCGAGAGCGGCAAAAAGATGGACTTTGAT
CTTGTCATGATGGCGATTGGCCGTTCTCCCCGAACAAAGGATTTACAGCTGCAAAACGCC
GGCGTCATGATCAAGAACGGTGGTGTGCAGGTGGACGAGTACTCGCGCACGAATGTTTCC
AACATTTACGCCATCGGTGACGTCACAAATCGTGTCATGTTGACACCCGTTGCCATAAAT
GAAGCCGCTGCCCTTGTGGATACCGTCTTTGGTACCAATCCGCGAAAGACGGACCACACC
CGTGTGGCGAGTGCCGTCTTCTCTATTCCTCCAATTGGTACCTGCGGTCTCATTGAAGAG
GTTGCATCCAAGCGCTACGAGGTGGTGGCGGTATACCTTTCCAGCTTTACCCCGCTCATG
CACAACATCAGCGGATCAAAGTATAAGACTTTTGTTGCAAAGATAATTACCAACCACTCC
GATGGCACTGTGCTTGGTGTACATCTTCTTGGGGACAATGCCCCAGAAATCATCCAAGGT
GTTGGTATCTGTCTCAAGTTAAATGCCAAAATATCCGACTTCTACAACACTATTGGTGTG
CATCCCACAAGTGCGGAGGAGCTGTGCTCCATGCGCACTCCTTCTTACTACTATGTTAAA
GGTGAGAAGATGGAAAAGCCTTCAGAGGCATCTCTGTAA
PF00070
Pyr_redox
PF07992
Pyr_redox_2
PF02852
Pyr_redox_dim
component
cell
component
intracellular
component
cytoplasm
function
catalytic activity
function
disulfide oxidoreductase activity
function
nucleotide binding
function
oxidoreductase activity
function
purine nucleotide binding
function
adenyl nucleotide binding
function
binding
function
FAD binding
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
"
|
| 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