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PredicateValue (sorted: none)
ns1:description
" experimental This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Naphthalenes Organic Compounds Benzenoids Acenes and Derivatives Naphthalenes Benzene and Substituted Derivatives Sulfonyls Sulfonic Acids Organic Sulfites Polyamines Secondary Amines benzene sulfonic acid sulfonic acid derivative organic sulfite sulfonyl secondary amine polyamine amine organonitrogen compound logP 1.54 ALOGPS logS -4.3 ALOGPS Water Solubility 1.51e-02 g/l ALOGPS logP 2.11 ChemAxon IUPAC Name 8-(phenylamino)naphthalene-1-sulfonic acid ChemAxon Traditional IUPAC Name 8-(phenylamino)naphthalene-1-sulfonic acid ChemAxon Molecular Weight 299.344 ChemAxon Monoisotopic Weight 299.061613977 ChemAxon SMILES OS(=O)(=O)C1=C2C(NC3=CC=CC=C3)=CC=CC2=CC=C1 ChemAxon Molecular Formula C16H13NO3S ChemAxon InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) ChemAxon InChIKey InChIKey=FWEOQOXTVHGIFQ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 66.4 ChemAxon Refractivity 81.62 ChemAxon Polarizability 30.34 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) -2 ChemAxon pKa (strongest basic) -0.083 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 39708 PubChem Compound 1369 PubChem Substance 46506849 ChemSpider 1328 PDB 2AN BE0001291 UDP-N-acetylglucosamine 1-carboxyvinyltransferase Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56) # 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 UDP-N-acetylglucosamine 1-carboxyvinyltransferase Cell wall/membrane/envelope biogenesis Cell wall formation. Adds enolpyruvyl to UDP-N- acetylglucosamine. Target for the antibiotic phosphomycin murA Cytoplasm (Probable) None 5.92 44777.0 Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56) GenBank Gene Database Z11835 GenBank Protein Database 41344 UniProtKB P33038 UniProt Accession MURA_ENTCC EC 2.5.1.7 Enoylpyruvate transferase EPT UDP-N-acetylglucosamine enolpyruvyl transferase >UDP-N-acetylglucosamine 1-carboxyvinyltransferase MDKFRVQGPTRLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDIDTTMKLLTQL GTKVERNGSVWIDASNVNNFSAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGCAIGAR PVDLHIFGLEKLGAEIKLEEGYVKASVNGRLKGAHIVMDKVSVGATVTIMSAATLAEGTT IIENAAREPEIVDTANFLVALGAKISGQGTDRITIEGVERLGGGVYRVLPDRIETGTFLV AAAISGGKIVCRNAQPDTLDAVLAKLREAGADIETGEDWISLDMHGKRPKAVTVRTAPHP AFPTDMQAQFTLLNLVAEGTGVITETIFENRFMHVPELIRMGAHAEIESNTVICHGVEKL SGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYERIEDKLRALGANIERVKGE >1260 bp ATGGATAAATTTCGTGTACAGGGGCCGACGCGCCTCCAGGGCGAAGTCACAATTTCTGGC GCGAAAAACGCCGCGCTGCCGATCCTCTTTGCTGCGCTGCTCGCGGAAGAGCCGGTAGAA ATTCAGAACGTACCGAAGCTGAAAGATATCGACACCACCATGAAGCTGCTCACCCAGTTG GGGACGAAAGTCGAGCGTAATGGCTCCGTCTGGATCGATGCCAGCAACGTGAACAACTTC TCAGCACCGTACGACCTGGTGAAAACCATGCGTGCATCCATCTGGGCGCTTGGCCCGCTG GTAGCGCGTTTTGGTCAGGGACAGGTGTCACTGCCTGGTGGTTGCGCCATTGGCGCGCGT CCTGTTGACCTGCATATCTTCGGTCTGGAGAAGCTGGGCGCGGAGATCAAACTGGAAGAA GGTTACGTTAAAGCGTCCGTTAATGGCCGCCTGAAAGGCGCACACATTGTCATGGATAAA GTGAGCGTTGGCGCAACCGTCACCATTATGTCCGCGGCAACGCTGGCAGAAGGTACCACC ATTATCGAAAACGCCGCGCGCGAGCCGGAAATTGTGGATACTGCCAACTTCCTCGTGGCG CTGGGTGCAAAAATCTCTGGCCAGGGTACCGATCGCATCACCATTGAAGGCGTTGAGCGT CTGGGGGGCGGTGTGTATCGCGTTCTGCCAGACCGTATTGAAACCGGGACTTTCCTGGTG GCTGCGGCCATTTCTGGCGGCAAGATTGTTTGCCGTAATGCGCAGCCTGACACCCTGGAT GCGGTGCTGGCGAAGCTGCGTGAAGCGGGTGCGGATATCGAAACCGGTGAAGACTGGATC AGCCTTGATATGCACGGTAAACGTCCAAAAGCGGTAACCGTTCGCACGGCGCCGCATCCG GCATTCCCGACCGATATGCAGGCTCAGTTCACGCTGCTGAACCTGGTGGCAGAAGGTACC GGTGTGATCACCGAGACTATCTTCGAGAACCGCTTCATGCACGTACCGGAGCTGATCCGT ATGGGCGCACATGCAGAGATCGAAAGTAACACGGTGATTTGCCACGGTGTTGAGAAGCTC TCCGGTGCGCAGGTTATGGCAACCGATCTGCGTGCGTCTGCGAGCCTGGTATTAGCGGGT TGTATCGCGGAAGGAACGACGGTTGTGGATCGTATCTACCACATCGATCGTGGTTACGAG CGTATTGAAGACAAACTGCGCGCGCTGGGTGCCAATATCGAGCGTGTGAAGGGCGAGTAA PF00275 EPSP_synthase function catalytic activity function transferase activity process physiological process process metabolism process nitrogen compound metabolism process amine metabolism process amino sugar metabolism process UDP-N-acetylgalactosamine metabolism process UDP-N-acetylgalactosamine biosynthesis BE0003756 Protein S100-A7 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 Protein S100-A7 Involved in calcium ion binding S100A7 1q21 Cytoplasm. Secreted None 6.78 11470.9 Human HUGO Gene Nomenclature Committee (HGNC) GNC:10497 GeneCards S100A7 GenBank Gene Database M86757 GenBank Protein Database 190668 UniProtKB P31151 UniProt Accession S10A7_HUMAN Psoriasin S100 calcium-binding protein A7 >Protein S100-A7 MSNTQAERSIIGMIDMFHKYTRRDDKIEKPSLLTMMKENFPNFLSACDKKGTNYLADVFE KKDKNEDKKIDFSEFLSLLGDIATDYHKQSHGAAPCSGGSQ >306 bp ATGAGCAACACTCAAGCTGAGAGGTCCATAATAGGCATGATCGACATGTTTCACAAATAC ACCAGACGTGATGACAAGATTGACAAGCCAAGCCTGCTGACGATGATGAAGGAGAACTTC CCCAACTTCCTTAGTGCCTGTGACAAAAAGGGCACAAATTACCTCGCCGACGTCTTTGAG AAAAAGGACAAGAATGAGGATAAGAAGATTGATTTTTCTGAGTTTCTGTCCTTGCTGGGA GACATAGCCACAGACTACCACAAGCAGAGCCATGGAGCAGCGCCCTGTTCCGGGGGCAGC CAGTGA PF01023 S_100 function cation binding function calcium ion binding function binding function ion binding BE0001194 Fatty acid-binding protein, adipocyte 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 Fatty acid-binding protein, adipocyte Involved in factty acid binding Lipid transport protein in adipocytes. Binds both long chain fatty acid and retinoic acid FABP4 8q21 Cytoplasm (Potential) None 7.25 14719.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3559 GenAtlas FABP4 GeneCards FABP4 GenBank Gene Database J02874 GenBank Protein Database 178347 UniProtKB P15090 UniProt Accession FABP4_HUMAN A-FABP Adipocyte lipid-binding protein AFABP ALBP >Fatty acid-binding protein, adipocyte MCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKN TEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVM KGVTSTRVYERA >399 bp ATGTGTGATGCTTTTGTAGGTACCTGGAAACTTGTCTCCAGTGAAAACTTTGATGATTAT ATGAAAGAAGTAGGAGTGGGCTTTGCCACCAGGAAAGTGGCTGGCATGGCCAAACCTAAC ATGATCATCAGTGTGAATGGGGATGTGATCACCATTAAATCTGAAAGTACCTTTAAAAAT ACTGAGATTTCCTTCATACTGGGCCAGGAATTTGACGAAGTCACTGCAGATGACAGGAAA GTCAAGAGCACCATAACCTTAGATGGGGGTGTCCTGGTACATGTGCAGAAATGGGATGGA AAATCAACCACCATAAAGAGAAAACGAGAGGATGATAAACTGGTGGTGGAATGCGTCATG AAAGGCGTCACTTCCACGAGAGTTTATGAGAGAGCATAA PF00061 Lipocalin function lipid binding function binding process cellular physiological process process transport process physiological process BE0000337 Transthyretin 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 Transthyretin Involved in steroid binding Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain TTR 18q12.1 Secreted protein None 5.58 15887.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12405 GenAtlas TTR GeneCards TTR GenBank Gene Database K02091 GenBank Protein Database 189582 UniProtKB P02766 UniProt Accession TTHY_HUMAN ATTR Prealbumin TBPA Transthyretin precursor TTR >Transthyretin precursor MASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDT WEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDS GPRRYTIAALLSPYSYSTTAVVTNPKE >444 bp ATGGCTTCTCATCGTCTGCTCCTCCTCTGCCTTGCTGGACTGGTATTTGTGTCTGAGGCT GGCCCTACGGGCACCGGTGAATCCAAGTGTCCTCTGATGGTCAAAGTTCTAGATGCTGTC CGAGGCAGTCCTGCCATCAATGTGGCCGTGCATGTGTTCAGAAAGGCTGCTGATGACACC TGGGAGCCATTTGCCTCTGGGAAAACCAGTGAGTCTGGAGAGCTGCATGGGCTCACAACT GAGGAGGAATTTGTAGAAGGGATATACAAAGTGGAAATAGACACCAAATCTTACTGGAAG GCACTTGGCATCTCCCCATTCCATGAGCATGCAGAGGTGGTATTCACAGCCAACGACTCC GGCCCCCGCCGCTACACCATTGCCGCCCTGCTGAGCCCCTACTCCTATTCCACCACGGCT GTCGTCACCAATCCCAAGGAATGA PF00576 Transthyretin function binding function transporter activity function carrier activity function steroid binding process physiological process process cellular physiological process process transport "
rdfs:label
"1-Anilino-8-Naphthalene Sulfonate"
owl:sameAs
?:EXPT00103
rdf:type
ns1:drugs

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

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