Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02651"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"{[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid)"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Stilbenes
Organic Compounds
Phenylpropanoids and Polyketides
Stilbenes
Phenylpropylamines
Amphetamines and Derivatives
Benzotriazoles
Fluorobenzenes
Aryl Fluorides
Triazoles
Organic Phosphonic Acids
Polyamines
Organofluorides
Alkyl Fluorides
phenylpropylamine
amphetamine or derivative
benzotriazole
fluorobenzene
aryl fluoride
benzene
aryl halide
phosphonic acid derivative
azole
1,2,3-triazole
phosphonic acid
polyamine
amine
organohalogen
organofluoride
alkyl halide
alkyl fluoride
organonitrogen compound
logP
3.64
ALOGPS
logS
-4.5
ALOGPS
Water Solubility
2.02e-02 g/l
ALOGPS
logP
5.12
ChemAxon
IUPAC Name
({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethyl)phosphonic acid
ChemAxon
Traditional IUPAC Name
{4-[2-(1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethylphosphonic acid
ChemAxon
Molecular Weight
685.4474
ChemAxon
Monoisotopic Weight
685.096627737
ChemAxon
SMILES
OP(O)(=O)C(F)(F)C1=CC=C(CC(CC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)(N2N=NC3=C2C=CC=C3)C2=CC=C(F)C(F)=C2)C=C1
ChemAxon
Molecular Formula
C29H23F6N3O6P2
ChemAxon
InChI
InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)
ChemAxon
InChIKey
InChIKey=BTAGTGWPDROBMG-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
145.77
ChemAxon
Refractivity
166.06
ChemAxon
Polarizability
57.53
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
-0.0069
ChemAxon
pKa (strongest basic)
0.47
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
448024
PubChem Substance
46507391
ChemSpider
394956
BindingDB
13596
PDB
P27
BE0000623
Tyrosine-protein phosphatase non-receptor type 1
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
unknown
Tyrosine-protein phosphatase non-receptor type 1
Involved in protein tyrosine phosphatase activity
May play an important role in CKII- and p60c-src-induced signal transduction cascades
PTPN1
20q13.1-q13.2
Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side
409-431
6.21
49967.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9642
GenAtlas
PTPN1
GeneCards
PTPN1
GenBank Gene Database
M31724
GenBank Protein Database
190742
UniProtKB
P18031
UniProt Accession
PTN1_HUMAN
EC 3.1.3.48
Protein-tyrosine phosphatase 1B
PTP-1B
>Tyrosine-protein phosphatase non-receptor type 1
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH
QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK
CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP
DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD
PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE
PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG
IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT
AGAYLCYRFLFNSNT
>1308 bp
ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC
CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC
AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT
CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT
TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG
GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA
TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG
AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG
GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT
GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG
TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC
AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC
CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG
ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC
ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG
CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC
AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG
GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC
ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA
GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC
CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG
GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG
PF00102
Y_phosphatase
function
hydrolase activity, acting on ester bonds
function
phosphoric ester hydrolase activity
function
phosphoric monoester hydrolase activity
function
phosphoprotein phosphatase activity
function
catalytic activity
function
protein tyrosine phosphatase activity
function
hydrolase activity
process
physiological process
process
metabolism
process
protein amino acid dephosphorylation
process
macromolecule metabolism
process
biopolymer metabolism
process
biopolymer modification
process
protein modification
"
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| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object