Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02570"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid.
Phenylpropanoic Acids
Organic Compounds
Phenylpropanoids and Polyketides
Phenylpropanoic Acids
Iodobenzenes
Aryl Iodides
Enolates
Alkylthiols
Polyamines
Carboxylic Acids
Organoiodides
iodobenzene
benzene
aryl halide
aryl iodide
enolate
alkylthiol
carboxylic acid
polyamine
carboxylic acid derivative
organoiodide
organohalogen
logP
3.24
ALOGPS
logS
-3.8
ALOGPS
Water Solubility
4.48e-02 g/l
ALOGPS
logP
3.16
ChemAxon
IUPAC Name
(2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid
ChemAxon
Molecular Weight
308.136
ChemAxon
Monoisotopic Weight
307.936793642
ChemAxon
SMILES
[H][C@](S)(CC1=CC=C(I)C=C1)C(O)=O
ChemAxon
Molecular Formula
C9H9IO2S
ChemAxon
InChI
InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1
ChemAxon
InChIKey
InChIKey=MXQYDIIKDPMYMF-QMMMGPOBSA-N
ChemAxon
Polar Surface Area (PSA)
37.3
ChemAxon
Refractivity
62.95
ChemAxon
Polarizability
24.21
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.32
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
444306
PubChem Substance
46508266
ChemSpider
392278
PDB
ISA
BE0004144
Calpain small subunit 1
Human
# 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
Calpain small subunit 1
Carbohydrate transport and metabolism
Regulatory subunit of the calcium-regulated non- lysosomal thiol-protease which catalyzes limited proteolysis of substrates involved in cytoskeletal remodeling and signal transduction
CAPNS1
19q13.12
Cytoplasm (By similarity). Cell membrane (By similarity)
None
4.82
28315.6
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:1481
GeneCards
CAPNS1
GenBank Gene Database
X04106
GenBank Protein Database
35328
UniProtKB
P04632
UniProt Accession
CPNS1_HUMAN
Calcium-activated neutral proteinase small subunit
Calcium-dependent protease small subunit
Calcium-dependent protease small subunit 1
Calpain regulatory subunit
CANP small subunit
CDPS
CSS1
>Calpain small subunit 1
MFLVNSFLKGGGGGGGGGGGLGGGLGNVLGGLISGAGGGGGGGGGGGGGGGGGGGGTAMR
ILGGVISAISEAAAQYNPEPPPPRTHYSNIEANESEEVRQFRRLFAQLAGDDMEVSATEL
MNILNKVVTRHPDLKTDGFGIDTCRSMVAVMDSDTTGKLGFEEFKYLWNNIKRWQAIYKQ
FDTDRSGTICSSELPGAFEAAGFHLNEHLYNMIIRRYSDESGNMDFDNFISCLVRLDAMF
RAFKSLDKDGTGQIQVNIQEWLQLTMYS
>807 bp
ATGTTCCTGGTTAACTCGTTCTTGAAGGGCGGCGGCGGCGGCGGCGGGGGAGGCGGGGGC
CTGGGTGGGGGCCTGGGAAATGTGCTTGGAGGCCTGATCAGCGGGGCCGGGGGCGGCGGC
GGCGGCGGCGGCGGCGGCGGCGGTGGTGGAGGCGGCGGTGGCGGTGGAACGGCCATGCGC
ATCCTAGGCGGAGTCATCAGCGCCATCAGCGAGGCGGCTGCGCAGTACAACCCGGAGCCC
CCGCCCCCACGCACACATTACTCCAACATTGAGGCCAACGAGAGTGAGGAGGTCCGGCAG
TTCCGGAGACTCTTTGCCCAGCTGGCTGGAGATGACATGGAGGTCAGCGCCACAGAACTC
ATGAACATTCTCAATAAGGTTGTGACACGACACCCTGATCTGAAGACTGATGGTTTTGGC
ATTGACACATGTCGCAGCATGGTGGCCGTGATGGATAGCGACACCACAGGCAAGCTGGGC
TTTGAGGAATTCAAGTACTTGTGGAACAACATCAAAAGGTGGCAGGCCATATACAAACAG
TTCGACACTGACCGATCAGGGACCATTTGCAGTAGTGAACTCCCAGGTGCCTTTGAGGCA
GCAGGGTTCCACCTGAATGAGCATCTCTATAACATGATCATCCGACGCTACTCAGATGAA
AGTGGGAACATGGATTTTGACAACTTCATCAGCTGCTTGGTCAGGCTGGACGCCATGTTC
CGTGCCTTCAAATCTCTTGACAAAGATGGCACTGGACAAATCCAGGTGAACATCCAGGAG
TGGCTGCAGCTGACTATGTATTCCTGA
function
binding
function
ion binding
function
cation binding
function
calcium ion binding
"
|
| owl:sameAs | |
| rdfs:label |
"PD150606"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object