Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07285"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
Anisoles
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenol Ethers
Alkyl Aryl Ethers
Sulfones
Sulfoxides
Polyamines
Enolates
Carboxylic Acids
Alkyl Fluorides
Organofluorides
alkyl aryl ether
sulfonyl
sulfone
sulfoxide
enolate
carboxylic acid
polyamine
ether
carboxylic acid derivative
organofluoride
alkyl halide
alkyl fluoride
organohalogen
logP
1.6
ALOGPS
logS
-2.3
ALOGPS
Water Solubility
1.47e+00 g/l
ALOGPS
logP
1.2
ChemAxon
IUPAC Name
(3R)-4,4-difluoro-3-[(4-methoxybenzene)sulfonyl]butanoic acid
ChemAxon
Traditional IUPAC Name
(3R)-4,4-difluoro-3-(4-methoxybenzenesulfonyl)butanoic acid
ChemAxon
Molecular Weight
294.272
ChemAxon
Monoisotopic Weight
294.037350594
ChemAxon
SMILES
[H][C@@](CC(O)=O)(C(F)F)S(=O)(=O)C1=CC=C(OC)C=C1
ChemAxon
Molecular Formula
C11H12F2O5S
ChemAxon
InChI
InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1
ChemAxon
InChIKey
InChIKey=OBQLOVWIRUXBAW-SECBINFHSA-N
ChemAxon
Polar Surface Area (PSA)
80.67
ChemAxon
Refractivity
61.17
ChemAxon
Polarizability
24.99
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
3.46
ChemAxon
pKa (strongest basic)
-4.8
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
16129580
PubChem Substance
99443756
ChemSpider
17286396
PDB
8MR
BE0000058
Matrix metalloproteinase-9
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
Matrix metalloproteinase-9
Involved in proteolysis and tissue remodeling
May play an essential role in local proteolysis of the extracellular matrix and in leukocyte migration. Could play a role in bone osteoclastic resorption. Cleaves KiSS1 at a Gly-|-Leu bond
20q11.2-q13.1
Cytoplasmic
None
5.92
78428.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:7176
GenAtlas
MMP9
GeneCards
MMP9
GenBank Gene Database
J05070
GenBank Protein Database
177205
UniProtKB
P14780
UniProt Accession
MMP9_HUMAN
92 kDa gelatinase
92 kDa type IV collagenase
EC 3.4.24.35
Gelatinase B
GELB
Matrix metalloproteinase-9 precursor
MMP-9
>Matrix metalloproteinase-9 precursor
MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLYRYGYTRVAEM
RGESKSLGPALLLLQKQLSLPETGELDSATLKAMRTPRCGVPDLGRFQTFEGDLKWHHHN
ITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYP
FDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGVVVPTRFGNADGAACHFPFIFEGRS
YSACTTDGRSDGLPWCSTTANYDTDDRFGFCPSERLYTRDGNADGKPCQFPFIFQGQSYS
ACTTDGRSDGYRWCATTANYDRDKLFGFCPTRADSTVMGGNSAGELCVFPFTFLGKEYST
CTSEGRGDGRLWCATTSNFDSDKKWGFCPDQGYSLFLVAAHEFGHALGLDHSSVPEALMY
PMYRFTEGPPLHKDDVNGIRHLYGPRPEPEPRPPTTTTPQPTAPPTVCPTGPPTVHPSER
PTAGPTGPPSAGPTGPPTAGPSTATTVPLSPVDDACNVNIFDAIAEIGNQLYLFKDGKYW
RFSEGRGSRPQGPFLIADKWPALPRKLDSVFEEPLSKKLFFFSGRQVWVYTGASVLGPRR
LDKLGLGADVAQVTGALRSGRGKMLLFSGRRLWRFDVKAQMVDPRSASEVDRMFPGVPLD
THDVFQYREKAYFCQDRFYWRVSSRSELNQVDQVGYVTYDILQCPED
>2124 bp
ATGAGCCTCTGGCAGCCCCTGGTCCTGGTGCTCCTGGTGCTGGGCTGCTGCTTTGCTGCC
CCCAGACAGCGCCAGTCCACCCTTGTGCTCTTCCCTGGAGACCTGAGAACCAATCTCACC
GACAGGCAGCTGGCAGAGGAATACCTGTACCGCTATGGTTACACTCGGGTGGCAGAGATG
CGTGGAGAGTCGAAATCTCTGGGGCCTGCGCTGCTGCTTCTCCAGAAGCAACTGTCCCTG
CCCGAGACCGGTGAGCTGGATAGCGCCACGCTGAAGGCCATGCGAACCCCACGGTGCGGG
GTCCCAGACCTGGGCAGATTCCAAACCTTTGAGGGCGACCTCAAGTGGCACCACCACAAC
ATCACCTATTGGATCCAAAACTACTCGGAAGACTTGCCGCGGGCGGTGATTGACGACGCC
TTTGCCCGCGCCTTCGCACTGTGGAGCGCGGTGACGCCGCTCACCTTCACTCGCGTGTAC
AGCCGGGACGCAGACATCGTCATCCAGTTTGGTGTCGCGGAGCACGGAGACGGGTATCCC
TTCGACGGGAAGGACGGGCTCCTGGCACACGCCTTTCCTCCTGGCCCCGGCATTCAGGGA
GACGCCCATTTCGACGATGACGAGTTGTGGTCCCTGGGCAAGGGCGTCGTGGTTCCAACT
CGGTTTGGAAACGCAGATGGCGCGGCCTGCCACTTCCCCTTCATCTTCGAGGGCCGCTCC
TACTCTGCCTGCACCACCGACGGTCGCTCCGACGGCTTGCCCTGGTGCAGTACCACGGCC
AACTACGACACCGACGACCGGTTTGGCTTCTGCCCCAGCGAGAGACTCTACACCCGGGAC
GGCAATGCTGATGGGAAACCCTGCCAGTTTCCATTCATCTTCCAAGGCCAATCCTACTCC
GCCTGCACCACGGACGGTCGCTCCGACGGCTACCGCTGGTGCGCCACCACCGCCAACTAC
GACCGGGACAAGCTCTTCGGCTTCTGCCCGACCCGAGCTGACTCGACGGTGATGGGGGGC
AACTCGGCGGGGGAGCTGTGCGTCTTCCCCTTCACTTTCCTGGGTAAGGAGTACTCGACC
TGTACCAGCGAGGGCCGCGGAGATGGGCGCCTCTGGTGCGCTACCACCTCGAACTTTGAC
AGCGACAAGAAGTGGGGCTTCTGCCCGGACCAAGGATACAGTTTGTTCCTCGTGGCGGCG
CATGAGTTCGGCCACGCGCTGGGCTTAGATCATTCCTCAGTGCCGGAGGCGCTCATGTAC
CCTATGTACCGCTTCACTGAGGGGCCCCCCTTGCATAAGGACGACGTGAATGGCATCCGG
CACCTCTATGGTCCTCGCCCTGAACCTGAGCCACGGCCTCCAACCACCACCACACCGCAG
CCCACGGCTCCCCCGACGGTCTGCCCCACCGGACCCCCCACTGTCCACCCCTCAGAGCGC
CCCACAGCTGGCCCCACAGGTCCCCCCTCAGCTGGCCCCACAGGTCCCCCCACTGCTGGC
CCTTCTACGGCCACTACTGTGCCTTTGAGTCCGGTGGACGATGCCTGCAACGTGAACATC
TTCGACGCCATCGCGGAGATTGGGAACCAGCTGTATTTGTTCAAGGATGGGAAGTACTGG
CGATTCTCTGAGGGCAGGGGGAGCCGGCCGCAGGGCCCCTTCCTTATCGCCGACAAGTGG
CCCGCGCTGCCCCGCAAGCTGGACTCGGTCTTTGAGGAGCCGCTCTCCAAGAAGCTTTTC
TTCTTCTCTGGGCGCCAGGTGTGGGTGTACACAGGCGCGTCGGTGCTGGGCCCGAGGCGT
CTGGACAAGCTGGGCCTGGGAGCCGACGTGGCCCAGGTGACCGGGGCCCTCCGGAGTGGC
AGGGGGAAGATGCTGCTGTTCAGCGGGCGGCGCCTCTGGAGGTTCGACGTGAAGGCGCAG
ATGGTGGATCCCCGGAGCGCCAGCGAGGTGGACCGGATGTTCCCCGGGGTGCCTTTGGAC
ACGCACGACGTCTTCCAGTACCGAGAGAAAGCCTATTTCTGCCAGGACCGCTTCTACTGG
CGCGTGAGTTCCCGGAGTGAGTTGAACCAGGTGGACCAAGTGGGCTACGTGACCTATGAC
ATCCTGCAGTGCCCTGAGGACTAG
PF00040
fn2
PF00045
Hemopexin
PF00413
Peptidase_M10
PF01471
PG_binding_1
PF04886
PT
component
extracellular matrix (sensu Metazoa)
component
extracellular matrix
function
catalytic activity
function
hydrolase activity
function
ion binding
function
peptidase activity
function
cation binding
function
endopeptidase activity
function
transition metal ion binding
function
metallopeptidase activity
function
zinc ion binding
function
metalloendopeptidase activity
function
binding
process
protein metabolism
process
metabolism
process
cellular protein metabolism
process
cellular carbohydrate metabolism
process
macromolecule metabolism
process
peptidoglycan metabolism
process
proteolysis
process
carbohydrate metabolism
process
physiological process
"
|
| rdf:type | |
| rdfs:label |
"(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object