Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02316"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| ns1:description |
"
experimental
This compound belongs to the indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
Indolecarboxylic Acids and Derivatives
Organic Compounds
Heterocyclic Compounds
Indoles and Derivatives
Indolecarboxylic Acids and Derivatives
Alpha Amino Acids and Derivatives
Benzylethers
Indoles
Pyrrole 2-Carboxylic Acids
Dichlorobenzenes
Phenol Ethers
Heterocyclic Fatty Acids
Alkyl Aryl Ethers
N-substituted Pyrroles
Dicarboxylic Acids and Derivatives
Aryl Chlorides
Polyamines
Carboxylic Acids
Enolates
Organochlorides
alpha-amino acid or derivative
indole
benzylether
1,3-dichlorobenzene
pyrrole-2-carboxylic acid or derivative
pyrrole-2-carboxylic acid
phenol ether
chlorobenzene
alkyl aryl ether
substituted pyrrole
n-substituted pyrrole
dicarboxylic acid derivative
aryl halide
aryl chloride
benzene
pyrrole
ether
polyamine
enolate
carboxylic acid
carboxylic acid derivative
organohalogen
organochloride
organonitrogen compound
amine
logP
4.51
ALOGPS
logS
-5.7
ALOGPS
Water Solubility
8.23e-04 g/l
ALOGPS
logP
5.54
ChemAxon
IUPAC Name
1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid
ChemAxon
Traditional IUPAC Name
1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
ChemAxon
Molecular Weight
450.312
ChemAxon
Monoisotopic Weight
449.079678201
ChemAxon
SMILES
OC(=O)CCCCCN1C(=CC2=C1C=CC(OCC1=C(Cl)C=CC=C1Cl)=C2)C(O)=O
ChemAxon
Molecular Formula
C22H21Cl2NO5
ChemAxon
InChI
InChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)
ChemAxon
InChIKey
InChIKey=JTGPYFFQVOIJKR-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
88.76
ChemAxon
Refractivity
114.6
ChemAxon
Polarizability
46.03
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.31
ChemAxon
pKa (strongest basic)
-4.9
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
11113761
PubChem Substance
46506154
ChemSpider
9288894
PDB
669
BE0000558
3-oxoacyl-[acyl-carrier-protein] synthase 3
Escherichia coli (strain K12)
# 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
3-oxoacyl-[acyl-carrier-protein] synthase 3
Lipid transport and metabolism
Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Catalyzes the first condensation reaction which initiates fatty acid synthesis and may therefore play a role in governing the total rate of fatty acid production. Possesses both acetoacetyl-ACP synthase and acetyl transacylase activities. Has some substrate specificity for acetyl-CoA. Its substrate specificity determines the biosynthesis of straight-chain of fatty acids instead of branched-chain
fabH
Cytoplasm
None
4.89
33515.0
Escherichia coli (strain K12)
GenBank Gene Database
M77744
GenBank Protein Database
145898
UniProtKB
P0A6R0
UniProt Accession
FABH_ECOLI
3-oxoacyl- [acyl-carrier-protein] synthase III
Beta-ketoacyl-ACP synthase III
EC 2.3.1.41
EcFabH
KAS III
>3-oxoacyl-[acyl-carrier-protein] synthase 3
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAAT
RAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALS
VADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLH
ADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDW
LVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVL
LEAFGGGFTWGSALVRF
>954 bp
ATGTATACGAAGATTATTGGTACTGGCAGCTATCTGCCCGAACAAGTGCGGACAAACGCC
GATTTGGAAAAAATGGTGGACACCTCTGACGAGTGGATTGTCACTCGTACCGGTATCCGC
GAACGCCACATTGCCGCGCCAAACGAAACCGTTTCAACCATGGGCTTTGAAGCGGCGACA
CGCGCAATTGAGATGGCGGGCATTGAGAAAGACCAGATTGGCCTGATCGTTGTGGCAACG
ACTTCTGCTACGCACGCTTTCCCGAGCGCAGCTTGTCAGATTCAAAGCATGTTGGGCATT
AAAGGTTGCCCGGCATTTGACGTTGCAGCAGCCTGCGCAGGTTTCACCTATGCATTAAGC
GTAGCCGATCAATACGTGAAATCTGGGGCGGTGAAGTATGCTCTGGTCGTCGGTTCCGAT
GTACTGGCGCGCACCTGCGATCCAACCGATCGTGGGACTATTATTATTTTTGGCGATGGC
GCGGGCGCTGCGGTGCTGGCTGCCTCTGAAGAGCCGGGAATCATTTCCACCCATCTGCAT
GCCGACGGTAGTTATGGTGAATTGCTGACGCTGCCAAACGCCGACCGCGTGAATCCAGAG
AATTCAATTCATCTGACGATGGCGGGCAACGAAGTCTTCAAGGTTGCGGTAACGGAACTG
GCGCACATCGTTGATGAGACGCTGGCGGCGAATAATCTTGACCGTTCTCAACTGGACTGG
CTGGTTCCGCATCAGGCTAACCTGCGTATTATCAGTGCAACGGCGAAAAAACTCGGTATG
TCTATGGATAATGTCGTGGTGACGCTGGATCGCCACGGTAATACCTCTGCGGCCTCTGTC
CCGTGCGCGCTGGATGAAGCTGTACGCGACGGGCGCATTAAGCCGGGGCAGTTGGTTCTG
CTTGAAGCCTTTGGCGGTGGATTCACCTGGGGCTCCGCGCTGGTTCGTTTCTAG
PF08545
ACP_syn_III
PF08541
ACP_syn_III_C
function
3-oxoacyl-[acyl-carrier protein] synthase activity
function
transferase activity
function
transferase activity, transferring acyl groups
function
transferase activity, transferring groups other than amino-acyl groups
function
acyltransferase activity
function
catalytic activity
function
fatty-acid synthase activity
process
metabolism
process
cellular metabolism
process
organic acid metabolism
process
carboxylic acid metabolism
process
fatty acid metabolism
process
physiological process
process
fatty acid biosynthesis
"
|
| rdf:type | |
| rdfs:label |
"1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object