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Predicate	Value (sorted: default)
rdfs:label	"{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID"
rdf:type	ns1:drugs
ns1:description	" experimental This compound belongs to the sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Sulfanilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Sulfanilides Organic Sulfites Organic Sulfuric Acids and Derivatives Oxadiazoles Polyamines organic sulfite oxadiazole azole sulfuric acid derivative polyamine amine organonitrogen compound logP 2.54 ALOGPS logS -3.9 ALOGPS Water Solubility 5.37e-02 g/l ALOGPS logP 2.2 ChemAxon IUPAC Name N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid ChemAxon Traditional IUPAC Name N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid ChemAxon Molecular Weight 455.487 ChemAxon Monoisotopic Weight 455.126339497 ChemAxon SMILES CC1=NC(=NO1)C(CC1=CC=CC=C1)(CC1=CC=C(NS(O)(=O)=O)C=C1)C1=NOC(C)=N1 ChemAxon Molecular Formula C21H21N5O5S ChemAxon InChI InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29) ChemAxon InChIKey InChIKey=SXDBFKLPNPUPRI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 144.24 ChemAxon Refractivity 128.06 ChemAxon Polarizability 45.48 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) -1.6 ChemAxon pKa (strongest basic) -1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon ChEBI 40118 PubChem Compound 6914661 PubChem Substance 99443598 ChemSpider 5290539 PDB 4UN BE0003769 Receptor-type tyrosine-protein phosphatase beta 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 Receptor-type tyrosine-protein phosphatase beta Involved in protein binding Protein tyrosine phosphate + H(2)O = protein tyrosine + phosphate PTPRB 12q15-q21 Membrane 1622-1642 7.72 224266.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9665 GeneCards PTPRB GenBank Gene Database X54131 GenBank Protein Database 35788 UniProtKB P23467 UniProt Accession PTPRB_HUMAN Protein-tyrosine phosphatase beta R-PTP-beta >Receptor-type tyrosine-protein phosphatase beta MLSHGAGLALWITLSLLQTGLAEPERCNFTLAESKASSHSVSIQWRILGSPCNFSLIYSS DTLGAALCPTFRIDNTTYGCNLQDLQAGTIYNFKIISLDEERTVVLQTDPLPPARFGVSK EKTTSTGLHVWWTPSSGKVTSYEVQLFDENNQKIQGVQIQESTSWNEYTFFNLTAGSKYN IAITAVSGGKRSFSVYTNGSTVPSPVKDIGISTKANSLLISWSHGSGNVERYRLMLMDKG ILVHGGVVDKHATSYAFHGLSPGYLYNLTVMTEAAGLQNYRWKLVRTAPMEVSNLKVTND GSLTSLKVKWQRPPGNVDSYNITLSHKGTIKESRVLAPWITETHFKELVPGRLYQVTVSC VSGELSAQKMAVGRTFPDKVANLEANNNGRMRSLVVSWSPPAGDWEQYRILLFNDSVVLL NITVGKEETQYVMDDTGLVPGRQYEVEVIVESGNLKNSERCQGRTVPLAVLQLRVKHANE TSLSIMWQTPVAEWEKYIISLADRDLLLIHKSLSKDAKEFTFTDLVPGRKYMATVTSISG DLKNSSSVKGRTVPAQVTDLHVANQGMTSSLFTNWTQAQGDVEFYQVLLIHENVVIKNES ISSETSRYSFHSLKSGSLYSVVVTTVSGGISSRQVVVEGRTVPSSVSGVTVNNSGRNDYL SVSWLVAPGDVDNYEVTLSHDGKVVQSLVIAKSVRECSFSSLTPGRLYTVTITTRSGKYE NHSFSQERTVPDKVQGVSVSNSARSDYLRVSWVHATGDFDHYEVTIKNKNNFIQTKSIPK SENECVFVQLVPGRLYSVTVTTKSGQYEANEQGNGRTIPEPVKDLTLRNRSTEDLHVTWS GANGDVDQYEIQLLFNDMKVFPPFHLVNTATEYRFTSLTPGRQYKILVLTISGDVQQSAF IEGFTVPSAVKNIHISPNGATDSLTVNWTPGGGDVDSYTVSAFRHSQKVDSQTIPKHVFE HTFHRLEAGEQYQIMIASVSGSLKNQINVVGRTVPASVQGVIADNAYSSYSLIVSWQKAA GVAERYDILLLTENGILLRNTSEPATTKQHKFEDLTPGKKYKIQILTVSGGLFSKEAQTE GRTVPAAVTDLRITENSTRHLSFRWTASEGELSWYNIFLYNPDGNLQERAQVDPLVQSFS FQNLLQGRMYKMVIVTHSGELSNESFIFGRTVPASVSHLRGSNRNTTDSLWFNWSPASGD FDFYELILYNPNGTKKENWKDKDLTEWRFQGLVPGRKYVLWVVTHSGDLSNKVTAESRTA PSPPSLMSFADIANTSLAITWKGPPDWTDYNDFELQWLPRDALTVFNPYNNRKSEGRIVY GLRPGRSYQFNVKTVSGDSWKTYSKPIFGSVRTKPDKIQNLHCRPQNSTAIACSWIPPDS DFDGYSIECRKMDTQEVEFSRKLEKEKSLLNIMMLVPHKRYLVSIKVQSAGMTSEVVEDS TITMIDRPPPPPPHIRVNEKDVLISKSSINFTVNCSWFSDTNGAVKYFTVVVREADGSDE LKPEQQHPLPSYLEYRHNASIRVYQTNYFASKCAENPNSNSKSFNIKLGAEMESLGGKRD PTQQKFCDGPLKPHTAYRISIRAFTQLFDEDLKEFTKPLYSDTFFSLPITTESEPLFGAI EGVSAGLFLIGMLVAVVALLICRQKVSHGRERPSARLSIRRDRPLSVHLNLGQKGNRKTS CPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYD ATRVKLSNVDDDPCSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVM VTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEEQLDAHRLI RHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRI LQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARKLRSEQENPLFPI YENVNPEYHRDPVYSRH >5994 bp ATGCTGAGCCATGGAGCCGGGTTGGCCTTGTGGATCACACTGAGCCTGCTGCAGACTGGA CTGGCGGAGCCAGAGAGATGTAACTTCACCCTGGCGGAGTCCAAGGCCTCCAGCCATTCT GTGTCTATCCAGTGGAGAATTTTGGGCTCACCCTGTAACTTTAGCCTCATCTATAGCAGT GACACCCTGGGGGCCGCGTTGTGCCCTACCTTTCGGATAGACAACACCACATACGGATGT AACCTTCAAGATTTACAAGCAGGAACCATCTATAACTTCAAGATTATTTCTCTGGATGAA GAGAGAACTGTGGTCTTGCAAACAGATCCTTTACCTCCTGCTAGGTTTGGAGTCAGTAAA GAGAAGACGACTTCAACCGGCTTGCATGTTTGGTGGACTCCTTCTTCCGGAAAAGTCACC TCATATGAGGTGCAATTATTTGATGAAAATAACCAAAAGATACAGGGGGTTCAAATTCAA GAAAGTACTTCATGGAATGAATACACTTTTTTCAATCTCACTGCTGGTAGTAAATACAAT ATTGCCATCACAGCTGTTTCTGGAGGAAAACGTTCTTTTTCAGTTTATACCAATGGATCA ACAGTGCCATCTCCAGTGAAAGATATTGGTATTTCCACAAAAGCCAATTCTCTCCTGATT TCCTGGTCCCATGGTTCTGGGAATGTGGAACGATACCGGCTGATGCTAATGGATAAAGGG ATCCTAGTTCATGGCGGTGTTGTGGACAAACATGCTACTTCCTATGCTTTTCACGGGCTG TCCCCTGGCTACCTCTACAACCTCACTGTTATGACTGAGGCTGCAGGGCTGCAAAACTAC AGGTGGAAACTAGTCAGGACAGCCCCCATGGAAGTCTCAAATCTGAAGGTGACAAATGAT GGCAGTTTGACCTCTCTAAAAGTCAAATGGCAAAGACCTCCTGGAAATGTGGATTCTTAC AATATCACCCTGTCTCACAAAGGGACCATCAAGGAATCCAGAGTATTAGCACCTTGGATT ACTGAAACTCACTTTAAAGAGTTAGTCCCCGGTCGACTTTATCAAGTTACTGTCAGCTGT GTCTCTGGTGAACTGTCTGCTCAGAAGATGGCAGTGGGCAGAACATTTCCAGACAAAGTT GCAAACCTGGAGGCAAACAATAATGGCAGGATGAGGTCTCTTGTAGTGAGCTGGTCGCCC CCTGCTGGAGACTGGGAGCAGTATCGGATCCTACTCTTCAATGATTCTGTGGTGCTGCTC AACATCACTGTGGGAAAGGAAGAAACACAGTATGTCATGGATGACACGGGGCTCGTACCG GGAAGACAGTATGAGGTGGAAGTCATTGTTGAGAGTGGAAATTTGAAGAATTCTGAGCGT TGCCAAGGCAGGACAGTCCCCCTGGCTGTCCTCCAGCTTCGTGTCAAACATGCCAATGAA ACCTCACTGAGTATCATGTGGCAGACCCCTGTAGCAGAATGGGAGAAATACATCATTTCC CTAGCTGACAGAGACCTCTTACTGATCCACAAGTCACTCTCCAAAGATGCCAAAGAATTC ACTTTTACTGACCTGGTGCCTGGACGAAAATACATGGCTACAGTCACCAGTATTAGTGGA GACTTAAAAAATTCCTCTTCAGTAAAAGGAAGAACAGTGCCTGCCCAAGTGACTGACTTG CATGTGGCCAACCAAGGAATGACCAGTAGTCTGTTTACTAACTGGACCCAGGCACAAGGA GACGTAGAATTTTACCAAGTCTTACTGATCCATGAAAATGTGGTCATTAAAAATGAAAGC ATCTCCAGTGAGACCAGCAGATACAGCTTCCACTCTCTCAAGTCCGGCAGCCTGTACTCC GTGGTGGTAACAACAGTGAGTGGAGGGATCTCTTCCCGACAAGTGGTTGTGGAGGGAAGA ACAGTCCCTTCCAGTGTGAGTGGAGTAACGGTGAACAATTCCGGTCGTAATGACTACCTC AGCGTTTCCTGGCTCGTGGCGCCCGGAGATGTGGATAACTATGAGGTAACATTGTCTCAT GACGGCAAGGTGGTTCAGTCCCTTGTCATTGCCAAGTCTGTCAGAGAATGTTCCTTCAGC TCCCTCACCCCAGGCCGCCTCTACACCGTGACCATAACTACAAGGAGTGGCAAGTATGAA AATCACTCCTTCAGCCAAGAGCGGACAGTGCCTGACAAAGTCCAGGGAGTCAGTGTTAGC AACTCAGCCAGGAGTGACTATTTAAGGGTATCCTGGGTGCATGCCACTGGAGACTTTGAT CACTATGAAGTCACCATTAAAAACAAAAACAACTTCATTCAAACTAAAAGCATTCCCAAG TCAGAAAACGAATGTGTATTTGTTCAGCTAGTCCCTGGACGGTTGTACAGTGTCACTGTT ACTACAAAAAGTGGACAATATGAAGCCAATGAACAAGGGAATGGGAGAACAATTCCAGAG CCTGTTAAGGATCTAACATTGCGCAACAGGAGCACTGAGGACTTGCATGTGACTTGGTCA GGAGCTAATGGGGATGTCGACCAATATGAGATCCAGCTGCTCTTCAATGACATGAAAGTA TTTCCTCCTTTTCACCTTGTAAATACCGCAACCGAGTATCGATTTACTTCCCTAACACCA GGCCGCCAATACAAAATTCTTGTCTTGACGATTAGCGGGGATGTACAGCAGTCAGCCTTC ATTGAGGGCTTCACAGTTCCTAGTGCTGTCAAAAATATTCACATTTCTCCCAATGGAGCA ACAGATAGCCTGACGGTGAACTGGACTCCTGGTGGGGGAGACGTTGATTCCTACACGGTG TCGGCATTCAGGCACAGTCAAAAGGTTGACTCTCAGACTATTCCCAAGCACGTCTTTGAG CACACGTTCCACAGACTGGAGGCCGGGGAGCAGTACCAGATCATGATTGCCTCAGTCAGC GGGTCCCTGAAGAATCAGATAAATGTGGTTGGGCGGACAGTTCCAGCATCTGTCCAAGGA GTAATTGCAGACAATGCATACAGCAGTTATTCCTTAATAGTAAGTTGGCAAAAAGCTGCT GGTGTGGCAGAAAGATATGATATCCTGCTTCTAACTGAAAATGGAATCCTTCTGCGCAAC ACATCAGAGCCAGCCACCACTAAGCAACACAAATTTGAAGATCTAACACCAGGCAAGAAA TACAAGATACAGATCCTAACTGTCAGTGGAGGCCTCTTTAGCAAGGAAGCCCAGACTGAA GGCCGAACAGTCCCAGCAGCTGTCACCGACCTGAGGATCACAGAGAACTCCACCAGGCAC CTGTCCTTCCGCTGGACCGCCTCAGAGGGGGAGCTCAGCTGGTACAACATCTTTTTGTAC AACCCAGATGGGAATCTCCAGGAGAGAGCTCAAGTTGACCCACTAGTCCAGAGCTTCTCT TTCCAGAACTTGCTACAAGGCAGAATGTACAAGATGGTGATTGTAACTCACAGTGGGGAG CTGTCTAATGAGTCTTTCATATTTGGTAGAACAGTCCCAGCCTCTGTGAGTCATCTCAGG GGGTCCAATCGGAACACGACAGACAGCCTTTGGTTCAACTGGAGTCCAGCCTCTGGGGAC TTTGACTTTTATGAGCTGATTCTCTATAATCCCAATGGCACAAAGAAGGAAAACTGGAAA GACAAGGACCTGACGGAGTGGCGGTTTCAAGGCCTTGTTCCTGGAAGGAAGTACGTGCTG TGGGTGGTAACTCACAGTGGAGATCTCAGCAATAAAGTCACAGCGGAGAGCAGAACAGCT CCAAGTCCTCCCAGTCTTATGTCATTTGCTGACATTGCAAACACATCCTTGGCCATCACG TGGAAAGGGCCCCCAGACTGGACAGACTACAACGACTTTGAGCTGCAGTGGTTGCCCAGA GATGCACTTACTGTCTTCAACCCCTACAACAACAGAAAATCAGAAGGACGCATTGTGTAT GGTCTTCGTCCAGGGAGATCCTATCAATTCAACGTCAAGACTGTCAGTGGTGATTCCTGG AAAACTTACAGCAAACCAATTTTTGGATCTGTGAGGACAAAGCCTGACAAGATACAAAAC CTGCATTGCCGGCCTCAGAACTCCACGGCCATTGCCTGTTCTTGGATCCCTCCTGATTCT GACTTTGATGGTTATAGTATTGAATGCCGGAAAATGGACACCCAAGAAGTTGAGTTTTCC AGAAAGCTGGAGAAAGAAAAATCTCTGCTCAACATCATGATGCTAGTGCCCCATAAGAGG TACCTGGTGTCCATCAAAGTGCAGTCGGCCGGCATGACCAGCGAGGTGGTTGAAGACAGC ACTATCACAATGATAGACCGCCCCCCTCCTCCACCCCCACACATTCGTGTGAATGAAAAG GATGTGCTAATTAGCAAGTCTTCCATCAACTTTACTGTCAACTGCAGCTGGTTCAGCGAC ACCAATGGAGCTGTGAAATACTTCACAGTGGTGGTGAGAGAGGCTGATGGCAGTGATGAG CTGAAGCCAGAACAGCAGCACCCTCTCCCTTCCTACCTGGAGTACAGGCACAATGCCTCC ATTCGGGTGTATCAGACTAATTATTTTGCCAGCAAATGTGCCGAAAATCCTAACAGCAAC TCCAAGAGTTTTAACATTAAGCTTGGAGCAGAGATGGAGAGCTTAGGTGGAAAACGCGAT CCCACTCAGCAAAAATTCTGTGATGGACCACTGAAGCCACACACTGCCTACAGAATCAGC ATTCGAGCTTTTACACAGCTCTTTGATGAGGACCTGAAGGAATTCACAAAGCCACTCTAT TCAGACACATTTTTTTCTTTACCCATCACTACTGAATCAGAGCCCTTGTTTGGAGCTATT GAAGGTGTGAGTGCTGGTCTGTTTTTAATTGGCATGCTAGTGGCTGTTGTTGCCTTATTG ATCTGCAGACAGAAAGTGAGCCATGGTCGAGAAAGACCCTCTGCCCGTCTGAGCATTCGT AGGGATCGACCATTATCTGTCCACTTAAACCTGGGCCAGAAAGGTAACCGGAAAACTTCT TGTCCAATAAAAATAAATCAGTTTGAAGGGCATTTCATGAAGCTACAGGCTGACTCCAAC TACCTTCTATCCAAGGAATACGAGGAGTTAAAAGACGTGGGCCGAAACCAGTCATGTGAC ATTGCACTCTTGCCGGAGAATAGAGGGAAAAATCGATACAACAATATATTGCCCTATGAT GCCACGCGAGTGAAGCTCTCCAATGTAGATGATGATCCTTGCTCTGACTACATCAATGCC AGCTACATCCCTGGCAACAACTTCAGAAGAGAATACATTGTCACTCAGGGACCGCTTCCT GGCACCAAGGATGACTTCTGGAAAATGGTGTGGGAACAAAACGTTCACAACATCGTCATG GTGACCCAGTGTGTTGAGAAGGGCCGAGTAAAGTGTGACCATTACTGGCCAGCGGACCAG GATTCCCTCTACTATGGGGACCTCATCCTGCAGATGCTCTCAGAGTCCGTCCTGCCTGAG TGGACCATCCGGGAGTTTAAGATATGCGGTGAGGAACAGCTTGATGCACACAGACTCATC CGCCACTTTCACTATACGGTGTGGCCAGACCATGGAGTCCCAGAAACCACCCAGTCTCTG ATCCAGTTTGTGAGAACTGTCAGGGACTACATCAACAGAAGCCCGGGTGCTGGGCCCACT GTGGTGCACTGCAGTGCTGGTGTGGGTAGGACTGGAACCTTTATTGCATTGGACCGAATC CTCCAGCAGTTAGACTCCAAAGACTCTGTGGACATTTATGGAGCAGTGCACGACCTAAGA CTTCACAGGGTTCACATGGTCCAGACTGAGTGTCAGTATGTCTACCTACATCAGTGTGTA AGAGATGTCCTCAGAGCAAGAAAGCTACGGAGTGAACAAGAAAACCCCTTGTTTCCAATC TATGAAAATGTGAATCCAGAGTATCACAGAGATCCAGTCTATTCAAGGCATTGA PF00041 fn3 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 biopolymer metabolism process biopolymer modification process protein modification process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism "

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

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