Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08549"

Predicate	Value (sorted: none)
drugbank:description	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Isoquinolines and Derivatives Sulfanilides Benzyloxycarbonyls Benzylethers Organic Sulfuric Acids and Derivatives Organic Sulfites Secondary Carboxylic Acid Amides Carbamic Acids and Derivatives Tertiary Amines Carboxylic Acids Ethers Polyamines Enolates benzyloxycarbonyl isoquinoline sulfanilide benzylether benzene organic sulfite sulfuric acid derivative secondary carboxylic acid amide tertiary amine carboxamide group carbamic acid derivative enolate carboxylic acid ether polyamine amine organonitrogen compound logP 0.06 ALOGPS logS -3.8 ALOGPS Water Solubility 7.08e-02 g/l ALOGPS logP 1.12 ChemAxon IUPAC Name N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid ChemAxon Traditional IUPAC Name N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid ChemAxon Molecular Weight 419.452 ChemAxon Monoisotopic Weight 419.115106109 ChemAxon SMILES [H][C@]1(CC2=C(CN1C(=O)OCC1=CC=CC=C1)C=C(NS(O)(=O)=O)C=C2)C(=O)NC ChemAxon Molecular Formula C19H21N3O6S ChemAxon InChI InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1 ChemAxon InChIKey InChIKey=MFDBNNQUDZFSES-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 125.04 ChemAxon Refractivity 104.89 ChemAxon Polarizability 42.11 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) -1.4 ChemAxon pKa (strongest basic) -4.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5327153 PubChem Substance 99445020 ChemSpider 4484395 PDB SK2 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 "
rdf:type	drugbank:drugs
rdfs:label	"(3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER"

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

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