Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01834"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(9r,10r)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene"
|
| 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
Hydrophenanthrenes
N-acyl-alpha Amino Acids
Alpha Amino Acid Amides
Naphthalenes
Amino Fatty Acids
Dicarboxylic Acids and Derivatives
Benzene and Substituted Derivatives
Secondary Alcohols
Secondary Carboxylic Acid Amides
Polyols
Thioethers
Carboxylic Acids
Enolates
Polyamines
Monoalkylamines
hydrophenanthrene
phenanthrene
n-acyl-alpha amino acid or derivative
n-acyl-alpha-amino acid
alpha-amino acid amide
alpha-amino acid or derivative
naphthalene
dicarboxylic acid derivative
benzene
carboxamide group
polyol
secondary carboxylic acid amide
secondary alcohol
thioether
polyamine
carboxylic acid
enolate
primary aliphatic amine
primary amine
alcohol
amine
organonitrogen compound
logP
-1.3
ALOGPS
logS
-4.2
ALOGPS
Water Solubility
3.10e-02 g/l
ALOGPS
logP
-2.2
ChemAxon
IUPAC Name
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
ChemAxon
Molecular Weight
501.552
ChemAxon
Monoisotopic Weight
501.156970923
ChemAxon
SMILES
N[C@@H](CCC(=O)N[C@H](CS[C@H]1[C@H](O)C2=CC=CC=C2C2=CC=CC=C12)C(=O)NCC(O)=O)C(O)=O
ChemAxon
Molecular Formula
C24H27N3O7S
ChemAxon
InChI
InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18+,21+,22+/m0/s1
ChemAxon
InChIKey
InChIKey=JNNIZILNBMPOAC-XHIHJMKYSA-N
ChemAxon
Polar Surface Area (PSA)
179.05
ChemAxon
Refractivity
127.88
ChemAxon
Polarizability
49.61
ChemAxon
Rotatable Bond Count
11
ChemAxon
H Bond Acceptor Count
8
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
3
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936232
PubChem Substance
46504778
ChemSpider
3819077
PDB
GPR
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
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
glutathione transferase activity
function
catalytic activity
function
transferase activity
function
transferase activity, transferring alkyl or aryl (other than methyl) groups
process
physiological process
process
metabolism
BE0000807
Glutathione S-transferase Mu 1
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 1
Involved in glutathione transferase activity
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles
GSTM1
1p13.3
Cytoplasm
None
6.67
25581.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:4632
GenAtlas
GSTM1
GeneCards
GSTM1
GenBank Gene Database
X08020
GenBank Protein Database
31924
UniProtKB
P09488
UniProt Accession
GSTM1_HUMAN
EC 2.5.1.18
GST class-mu 1
GSTM1-1
GSTM1a-1a
GSTM1b-1b
GTH4
HB subunit 4
>Glutathione S-transferase Mu 1
PMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLP
YLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFE
KLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNL
KDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK
>657 bp
ATGCCCATGATACTGGGGTACTGGGACATCCGCGGGCTGGCCCACGCCATCCGCCTGCTC
CTGGAATACACAGACTCAAGCTATGAGGAAAAGAAGTACACGATGGGGGACGCTCCTGAT
TATGACAGAAGCCAGTGGCTGAATGAAAAATTCAAGCTGGGCCTGGACTTTCCCAATCTG
CCCTACTTGATTGATGGGGCTCACAAGATCACCCAGAGCAACGCCATCTTGTGCTACATT
GCCCGCAAGCACAACCTGTGTGGGGAGACAGAAGAGGAGAAGATTCGTGTGGACATTTTG
GAGAACCAGACCATGGACAACCATATGCAGCTGGGCATGATCTGCTACAATCCAGAATTT
GAGAAACTGAAGCCAAAGTACTTGGAGGAACTCCCTGAAAAGCTAAAGCTCTACTCAGAG
TTTCTGGGGAAGCGGCCATGGTTTGCAGGAAACAAGATCACTTTTGTAGATTTTCTCGTC
TATGATGTCCTTGACCTCCACCGTATATTTGAGCCCAAGTGCTTGGACGCCTTCCCAAAT
CTGAAGGACTTCATCTCCCGCTTTGAGGGCTTGGAGAAGATCTCTGCCTACATGAAGTCC
AGCCGCTTCCTCCCAAGACCTGTGTTCTCAAAGATGGCTGTCTGGGGCAACAAGTAG
PF00043
GST_C
PF02798
GST_N
function
catalytic activity
function
transferase activity
function
transferase activity, transferring alkyl or aryl (other than methyl) groups
function
glutathione transferase activity
process
physiological process
process
metabolism
"
|
| 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