Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02154"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"2,3-Bis-Benzo[1,3]Dioxol-5-Ylmethyl-Succinic Acid"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.
Dibenzylbutane Lignans
Organic Compounds
Lignans and Norlignans
Dibenzylbutane Lignans
Phenylpropanoic Acids
Benzodioxoles
Alkyl Aryl Ethers
Benzene and Substituted Derivatives
Dicarboxylic Acids and Derivatives
Polyols
Carboxylic Acids
Enolates
Polyamines
Acetals
3-phenylpropanoic-acid
benzodioxole
succinic_acid
alkyl aryl ether
dicarboxylic acid derivative
benzene
polyol
carboxylic acid
polyamine
carboxylic acid derivative
ether
enolate
acetal
logP
1.96
ALOGPS
logS
-3.5
ALOGPS
Water Solubility
1.17e-01 g/l
ALOGPS
logP
3.09
ChemAxon
IUPAC Name
(2S,3S)-2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butanedioic acid
ChemAxon
Traditional IUPAC Name
(2S,3S)-2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butanedioic acid
ChemAxon
Molecular Weight
386.3521
ChemAxon
Monoisotopic Weight
386.100167552
ChemAxon
SMILES
[H][C@@](CC1=CC=C2OCOC2=C1)(C(O)=O)[C@]([H])(CC1=CC=C2OCOC2=C1)C(O)=O
ChemAxon
Molecular Formula
C20H18O8
ChemAxon
InChI
InChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1
ChemAxon
InChIKey
InChIKey=FFYBYVPVYLMLAR-KBPBESRZSA-N
ChemAxon
Polar Surface Area (PSA)
111.52
ChemAxon
Refractivity
93.61
ChemAxon
Polarizability
38.21
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.24
ChemAxon
pKa (strongest basic)
-4.4
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
5496628
PubChem Substance
46508008
ChemSpider
4593420
PDB
BDS
BE0001559
Beta-lactamase IMP-1
Serratia marcescens
# 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
Beta-lactamase IMP-1
Involved in zinc ion binding
Confers resistance to imipenem and broad-spectrum beta- lactams. Also hydrolyzes carbapenems
Cytoplasmic
None
8.94
27120.0
Serratia marcescens
GenBank Gene Database
S71932
GenBank Protein Database
560552
UniProtKB
P52699
UniProt Accession
BLAB_SERMA
Beta-lactamase IMP-1 precursor
Beta-lactamase type II
BLAIMP
EC 3.5.2.6
Penicillinase
>Beta-lactamase IMP-1 precursor
MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNA
EAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT
NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKP
YGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKK
PSKPSN
>741 bp
ATGAGCAAGTTATCTGTATTCTTTATATTTTTGTTTTGCAGCATTGCTACCGCAGCAGAG
TCTTTGCCAGATTTAAAAATTGAAAAGCTTGATGAAGGCGTTTATGTTCATACTTCGTTT
GAAGAAGTTAACGGGTGGGGCGTTGTTCCTAAACATGGTTTGGTGGTTCTTGTAAATGCT
GAGGCTTACCTAATTGACACTCCATTTACGGCTAAAGATACTGAAAAGTTAGTCACTTGG
TTTGTGGAGCGTGGCTATAAAATAAAAGGCAGCATTTCCTCTCATTTTCATAGCGACAGC
ACGGGCGGAATAGAGTGGCTTAATTCTCGATCTATCCCCACGTATGCATCTGAATTAACA
AATGAACTGCTTAAAAAAGACGGTAAGGTTCAAGCCACAAATTCATTTAGCGGAGTTAAC
TATTGGCTAGTTAAAAATAAAATTGAAGTTTTTTATCCAGGCCCGGGACACACTCCAGAT
AACGTAGTGGTTTGGTTGCCTGAAAGGAAAATATTATTCGGTGGTTGTTTTATTAAACCG
TACGGTTTAGGCAATTTGGGTGACGCAAATATAGAAGCTTGGCCAAAGTCCGCCAAATTA
TTAAAGTCCAAATATGGTAAGGCAAAACTGGTTGTTCCAAGTCACAGTGAAGTTGGAGAC
GCATCACTCTTGAAACTTACATTAGAGCAGGCGGTTAAAGGGTTAAACGAAAGTAAAAAA
CCATCAAAACCAAGCAACTAA
PF00753
Lactamase_B
function
zinc ion binding
function
binding
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
function
beta-lactamase activity
function
catalytic activity
function
hydrolase activity
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
function
ion binding
function
cation binding
function
transition metal ion binding
process
physiological process
process
drug metabolism
process
metabolism
process
antibiotic metabolism
process
cellular metabolism
process
antibiotic catabolism
BE0003881
Beta-lactamase
Pseudomonas aeruginosa
# 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
Beta-lactamase
Involved in beta-lactamase activity
blaIMP-1
Cytoplasmic
None
8.94
27120.0
Pseudomonas aeruginosa
GeneCards
blaIMP-1
GenBank Gene Database
AY168635
GenBank Protein Database
27368096
UniProtKB
Q79MP6
UniProt Accession
Q79MP6_PSEAI
SubName: Beta-lactamase
SubName: Beta-lactamase IMP-1
SubName: Extended-spectrum B-lactamase
SubName: IMP-1 metallo-beta-lactmase
SubName: Metallo beta lactamase
SubName: Metallo-beta-lactamase
SubName: Metallo-beta-lactamase IMP-1
>Bla-imp protein
MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNA
EAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT
NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKP
YGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKK
PSKPSN
PF00753
Lactamase_B
function
catalytic activity
function
hydrolase activity
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
function
ion binding
function
cation binding
function
transition metal ion binding
function
zinc ion binding
function
binding
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
function
beta-lactamase activity
process
drug metabolism
process
metabolism
process
antibiotic metabolism
process
cellular metabolism
process
antibiotic catabolism
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