Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03121"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
Indole-3-acetic Acid Derivatives
Organic Compounds
Heterocyclic Compounds
Indoles and Derivatives
Indolyl Carboxylic Acids and Derivatives
Indoles
Anisoles
Alkyl Aryl Ethers
N-substituted Pyrroles
Enolates
Carboxylic Acids
Polyamines
indole
anisole
phenol ether
alkyl aryl ether
benzene
substituted pyrrole
n-substituted pyrrole
pyrrole
polyamine
enolate
ether
carboxylic acid derivative
carboxylic acid
amine
organonitrogen compound
logP
3.82
ALOGPS
logS
-4.5
ALOGPS
Water Solubility
1.01e-02 g/l
ALOGPS
logP
3.7
ChemAxon
IUPAC Name
2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
ChemAxon
Traditional IUPAC Name
(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid
ChemAxon
Molecular Weight
309.3591
ChemAxon
Monoisotopic Weight
309.136493479
ChemAxon
SMILES
COC1=CC2=C(C=C1)N(CC1=CC=CC=C1)C(C)=C2CC(O)=O
ChemAxon
Molecular Formula
C19H19NO3
ChemAxon
InChI
InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)
ChemAxon
InChIKey
InChIKey=ZEKCBTQHDTUHRJ-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
51.46
ChemAxon
Refractivity
89.57
ChemAxon
Polarizability
33.54
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
4.45
ChemAxon
pKa (strongest basic)
-4.8
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
1372
PubChem Substance
46505875
ChemSpider
1331
PDB
I3N
BE0001640
Phospholipase A2, membrane associated
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
Phospholipase A2, membrane associated
Involved in phospholipase A2 activity
Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2- acyl groups in 3-sn-phosphoglycerides
PLA2G2A
1p35
Membrane; peripheral membrane protein
None
9.51
16083.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9031
GenAtlas
PLA2G2A
GeneCards
PLA2G2A
GenBank Gene Database
M22430
GenBank Protein Database
190889
UniProtKB
P14555
UniProt Accession
PA2GA_HUMAN
EC 3.1.1.4
GIIC sPLA2
Group IIA phospholipase A2
Non-pancreatic secretory phospholipase A2
NPS-PLA2
Phosphatidylcholine 2-acylhydrolase
Phospholipase A2, membrane associated precursor
>Phospholipase A2, membrane associated precursor
MKTLLLLAVIMIFGLLQAHGNLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDAT
DRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFAR
NKTTYNKKYQYYSNKHCRGSTPRC
>435 bp
ATGAAGACCCTCCTACTGTTGGCAGTGATCATGATCTTTGGCCTACTGCAGGCCCATGGG
AATTTGGTGAATTTCCACAGAATGATCAAGTTGACGACAGGAAAGGAAGCCGCACTCAGT
TATGGCTTCTACGGCTGCCACTGTGGCGTGGGTGGCAGAGGATCCCCCAAGGATGCAACG
GATCGCTGCTGTGTCACTCATGACTGTTGCTACAAACGTCTGGAGAAACGTGGATGTGGC
ACCAAATTTCTGAGCTACAAGTTTAGCAACTCGGGGAGCAGAATCACCTGTGCAAAACAG
GACTCCTGCAGAAGTCAACTGTGTGAGTGTGATAAGGCTGCTGCCACCTGTTTTGCTAGA
AACAAGACGACCTACAATAAAAAGTACCAGTACTATTCCAATAAACACTGCAGAGGGAGC
ACCCCTCGTTGCTGA
PF00068
Phospholip_A2_1
function
ion binding
function
cation binding
function
calcium ion binding
function
hydrolase activity, acting on ester bonds
function
binding
function
carboxylic ester hydrolase activity
function
lipase activity
function
catalytic activity
function
phospholipase activity
function
phospholipase A2 activity
function
hydrolase activity
process
primary metabolism
process
lipid metabolism
process
physiological process
process
metabolism
process
lipid catabolism
"
|
| rdfs:label |
"1-Benzyl-5-Methoxy-2-Methyl-1h-Indol-3-Yl)-Acetic Acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object