Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04204"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
Benzene and Substituted Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Organic Phosphonic Acids
Polyamines
Organofluorides
Alkyl Fluorides
phosphonic acid
phosphonic acid derivative
polyamine
organofluoride
organohalogen
alkyl halide
alkyl fluoride
logP
2.73
ALOGPS
logS
-3.8
ALOGPS
Water Solubility
7.69e-02 g/l
ALOGPS
logP
3.97
ChemAxon
IUPAC Name
{[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethyl}phosphonic acid
ChemAxon
Traditional IUPAC Name
[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethylphosphonic acid
ChemAxon
Molecular Weight
470.2889
ChemAxon
Monoisotopic Weight
470.067124216
ChemAxon
SMILES
OP(O)(=O)C(F)(F)C1=CC=C(CCCCC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)C=C1
ChemAxon
Molecular Formula
C18H20F4O6P2
ChemAxon
InChI
InChI=1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)
ChemAxon
InChIKey
InChIKey=SRHSAABKYJDBDV-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
115.06
ChemAxon
Refractivity
103.04
ChemAxon
Polarizability
40.06
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
0.19
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
446665
PubChem Substance
46504784
ChemSpider
393960
PDB
FEP
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
# 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
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
protein tyrosine phosphatase activity
function
hydrolase activity
function
hydrolase activity, acting on ester bonds
function
phosphoric ester hydrolase activity
function
phosphoric monoester hydrolase activity
function
phosphoprotein phosphatase activity
function
catalytic activity
process
metabolism
process
protein amino acid dephosphorylation
process
macromolecule metabolism
process
biopolymer metabolism
process
biopolymer modification
process
protein modification
process
physiological process
"
|
| 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