Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02504"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-]-Phosphonic Acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the thrid position by an ethanamine.
Tryptamines and Derivatives
Organic Compounds
Heterocyclic Compounds
Indoles and Derivatives
Tryptamines and Derivatives
Indoles
Phenol Ethers
Alkyl Aryl Ethers
N-substituted Pyrroles
Organic Phosphonic Acids
Primary Carboxylic Acid Amides
Polyamines
Carboxylic Acids
Enolates
indole
phenol ether
alkyl aryl ether
n-substituted pyrrole
benzene
substituted pyrrole
pyrrole
phosphonic acid
phosphonic acid derivative
carboxamide group
primary carboxylic acid amide
polyamine
carboxylic acid derivative
carboxylic acid
ether
enolate
amine
organonitrogen compound
logP
2.07
ALOGPS
logS
-4.1
ALOGPS
Water Solubility
3.38e-02 g/l
ALOGPS
logP
1.58
ChemAxon
IUPAC Name
(3-{[1-benzyl-3-(carbamoylmethyl)-2-methyl-1H-indol-5-yl]oxy}propyl)phosphonic acid
ChemAxon
Traditional IUPAC Name
3-{[1-benzyl-3-(carbamoylmethyl)-2-methylindol-5-yl]oxy}propylphosphonic acid
ChemAxon
Molecular Weight
416.4074
ChemAxon
Monoisotopic Weight
416.150108432
ChemAxon
SMILES
CC1=C(CC(N)=O)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1
ChemAxon
Molecular Formula
C21H25N2O5P
ChemAxon
InChI
InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)
ChemAxon
InChIKey
InChIKey=AQEYCNKFBRLUOT-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
114.78
ChemAxon
Refractivity
111.59
ChemAxon
Polarizability
43.47
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
1.81
ChemAxon
pKa (strongest basic)
-2.2
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
3711
PubChem Substance
46506847
ChemSpider
3580
PDB
8IN
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
"
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| 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