Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07263"

Predicate	Value (sorted: default)
rdfs:label	"[{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the chalcones and dihydrochalcones. These are organic compounds containing 1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar,or its derivatives formed by substitution. Chalcones and Dihydrochalcones Organic Compounds Phenylpropanoids and Polyketides Flavonoids Chalcones and Dihydrochalcones Stilbenes Butyrophenones Acetophenones Benzoyl Derivatives Bromobenzenes Aryl Bromides Organic Phosphonic Acids Ketones Enolates Polyamines Organofluorides Alkyl Fluorides Organobromides stilbene butyrophenone acetophenone benzoyl bromobenzene benzene aryl bromide aryl halide phosphonic acid phosphonic acid derivative ketone enolate polyamine organofluoride organobromide organohalogen alkyl halide alkyl fluoride carbonyl group logP 3.37 ALOGPS logS -6 ALOGPS Water Solubility 5.07e-04 g/l ALOGPS logP 5.46 ChemAxon IUPAC Name ({2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}difluoromethyl)phosphonic acid ChemAxon Traditional IUPAC Name {2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}difluoromethylphosphonic acid ChemAxon Molecular Weight 495.25 ChemAxon Monoisotopic Weight 494.009414633 ChemAxon SMILES [H][C@](CC1=CC(Br)=C(C=C1)C(F)(F)P(O)(O)=O)(C(=O)C1=CC=CC=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C22H18BrF2O4P ChemAxon InChI InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1 ChemAxon InChIKey InChIKey=WDTMVBQZDFMOIK-GOSISDBHSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 114.8 ChemAxon Polarizability 42.36 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 0.49 ChemAxon pKa (strongest basic) -7.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 24808499 PubChem Substance 99443734 PDB 825 BE0000623 Tyrosine-protein phosphatase non-receptor type 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 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 protein modification process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification "

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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