Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04285"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"{4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid"
|
| rdf:type | |
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the lignans and norlignans. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties.
Lignans and Norlignans
Organic Compounds
Lignans and Norlignans
Amphetamines and Derivatives
Benzotriazoles
Benzothiazoles
Phenylpropenes
Styrenes
Triazoles
Thiazoles
Organic Phosphonic Acids
Polyamines
Organofluorides
Alkyl Fluorides
amphetamine or derivative
benzotriazole
1,3-benzothiazole
phenylpropene
styrene
benzene
azole
thiazole
1,2,3-triazole
phosphonic acid
phosphonic acid derivative
polyamine
organofluoride
organohalogen
amine
alkyl halide
alkyl fluoride
organonitrogen compound
logP
5.46
ALOGPS
logS
-5.2
ALOGPS
Water Solubility
4.10e-03 g/l
ALOGPS
logP
5.84
ChemAxon
IUPAC Name
({4-[(2S,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid
ChemAxon
Traditional IUPAC Name
{4-[(2S,4E)-2-(1,3-benzothiazol-2-yl)-2-(1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethylphosphonic acid
ChemAxon
Molecular Weight
602.591
ChemAxon
Monoisotopic Weight
602.135304298
ChemAxon
SMILES
C(=C/C1=CC=CC=C1)\C[C@](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)(C1=NC2=C(C=CC=C2)S1)N1N=NC2=C1C=CC=C2
ChemAxon
Molecular Formula
C31H25F2N4O3PS
ChemAxon
InChI
InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m0/s1
ChemAxon
InChIKey
InChIKey=GBLDYRVJENYQNH-GHGCAVAYSA-N
ChemAxon
Polar Surface Area (PSA)
101.13
ChemAxon
Refractivity
169.77
ChemAxon
Polarizability
59.59
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
0.72
ChemAxon
pKa (strongest basic)
2.02
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
6
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
21145368
PubChem Substance
46508576
PDB
P90
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
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
"
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All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object