Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03080"

Predicate	Value (sorted: default)
rdfs:label	"17-Dmag"
rdf:type	ns1:drugs
ns1:description	" experimental This compound belongs to the p-quinones. p-Quinones Organic Compounds Organooxygen Compounds Carbonyl Compounds Ketones p-Benzoquinones Tertiary Amines Secondary Carboxylic Acid Amides Secondary Alcohols Carbamic Acids and Derivatives Ethers Enamines Carboxylic Acids Polyamines carbamic acid derivative carboxamide group tertiary amine secondary carboxylic acid amide secondary alcohol ether carboxylic acid derivative polyamine carboxylic acid enamine amine alcohol organonitrogen compound logP 1.84 ALOGPS logS -4.5 ALOGPS Water Solubility 2.11e-02 g/l ALOGPS logP 1.85 ChemAxon IUPAC Name (8R,9R,12R,13R,14R,16S)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate ChemAxon Traditional IUPAC Name (8R,9R,12R,13R,14R,16S)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate ChemAxon Molecular Weight 616.7455 ChemAxon Monoisotopic Weight 616.347214532 ChemAxon SMILES CO[C@@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(C)=C/C=C\[C@@H](OC)[C@H](OC(N)=O)\C(C)=C/[C@@H](C)[C@H]1O)C2=O ChemAxon Molecular Formula C32H48N4O8 ChemAxon InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-/t18-,20+,25+,26+,28+,30+/m0/s1 ChemAxon InChIKey InChIKey=KUFRQPKVAWMTJO-QSTRRNJOSA-N ChemAxon Polar Surface Area (PSA) 169.52 ChemAxon Refractivity 172.38 ChemAxon Polarizability 66.01 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.78 ChemAxon pKa (strongest basic) 7.31 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 46936572 PubChem Substance 46504670 ChemSpider 3674506 BindingDB 31996 PDB KOS BE0001120 Heat shock protein HSP 90-alpha 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 # 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 Heat shock protein HSP 90-alpha Posttranslational modification, protein turnover, chaperones Molecular chaperone. Has ATPase activity HSP90AA1 14q32.33 Cytoplasm. Melanosome. Note=Identified by mass spectrometry in melanosome fractions from stage I to None 4.66 84661.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5253 GenAtlas HSP90AA1 GeneCards HSP90AA1 GenBank Gene Database X15183 GenBank Protein Database 32488 UniProtKB P07900 UniProt Accession HS90A_HUMAN HSP 86 Renal carcinoma antigen NY- REN-38 >Heat shock protein HSP 90-alpha MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFME ALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPM GRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKED KEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKTKPIWTRN PDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNN IKLYVRRVFIMDNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKC LELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDY CTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKT LVSVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRLVTSPCCIV TSTYGWTANMERIMKAQALRDNSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVK DLVILLYETALLSSGFSLEDPQTHANRIYRMIKLGLGIDEDDPTADDTSAAVTEEMPPLE GDDDTSRMEEVD >2199 bp ATGCCTGAGGAAACCCAGACCCAAGACCAACCGATGGAGGAGGAGGAGGTTGAGACGTTC GCCTTTCAGGCAGAAATTGCCCAGTTGATGTCATTGATCATCAATACTTTCTACTCGAAC AAAGAGATCTTTCTGAGAGAGCTCATTTCAAATTCATCAGATGCATTGGACAAAATCCGG TATGAAACTTTGACAGATCCCAGTAAATTAGACTCTGGGAAAGAGCTGCATATTAACCTT ATACCGAACAAACAAGATCGAACTCTCACTATTGTGGATACTGGAATTGGAATGACCAAG GCTGACTTGATCAATAACCTTGGTACTATCGCCAAGTCTGGGACCAAAGCGTTCATGGAA GCTTTGCAGGCTGGTGCAGATATCTCTATGATTGGCCAGTTCGGTGTTGGTTTTTATTCT GCTTATTTGGTTGCTGAGAAAGTAACTGTGATCACCAAACATAACGATGATGAGCAGTAC GCTTGGGAGTCCTCAGCAGGGGGATCATTCACAGTGAGGACAGACACAGGTGAACCTATG GGTCGTGGAACAAAAGTTATCCTACACCTGAAAGAAGACCAAACTGAGTACTTGGAGGAA CGAAGAATAAAGGAGATTGTGAAGAAACATTCTCAGTTTATTGGATATCCCATTACTCTT TTTGTGGAGAAGGAACGTGATAAAGAAGTAAGCGATGATGAGGCTGAAGAAAAGGAAGAC AAAGAAGAAGAAAAAGAAAAAGAAGAGAAAGAGTCGGAAGACAAACCTGAAATTGAAGAT GTTGGTTCTGATGAGGAAGAAGAAAAGAAGGATGGTGACAAGAAGAAGAAGAAGAAGATT AAGGAAAAGTACATCGATCAAGAAGAGCTCAACAAAACAAAGCCCATCTGGACCAGAAAT CCCGACGATATTACTAATGAGGAGTACGGAGAATTCTATAAGAGCTTGACCAATGACTGG GAAGATCACTTGGCAGTGAAGCATTTTTCAGTTGAAGGACAGTTGGAATTCAGAGCCCTT CTATTTGTCCCACGACGTGCTCCTTTTGATCTGTTTGAAAACAGAAAGAAAAAGAACAAT ATCAAATTGTATGTACGCAGAGTTTTCATCATGGATAACTGTGAGGAGCTAATCCCTGAA TATCTGAACTTCATTAGAGGGGTGGTAGACTCGGAGGATCTCCCTCTAAACATATCCCGT GAGATGTTGCAACAAAGCAAAATTTTGAAAGTTATCAGGAAGAATTTGGTCAAAAAATGC TTAGAACTCTTTACTGAACTGGCGGAAGATAAAGAGAACTACAAGAAATTCTATGAGCAG TTCTCTAAAAACATAAAGCTTGGAATACACGAAGACTCTCAAAATCGGAAGAAGCTTTCA GAGCTGTTAAGGTACTACACATCTGCCTCTGGTGATGAGATGGTTTCTCTCAAGGACTAC TGCACCAGAATGAAGGAGAACCAGAAACATATCTATTATATCACAGGTGAGACCAAGGAC CAGGTAGCTAACTCAGCCTTTGTGGAACGTCTTCGGAAACATGGCTTAGAAGTGATCTAT ATGATTGAGCCCATTGATGAGTACTGTGTCCAACAGCTGAAGGAATTTGAGGGGAAGACT TTAGTGTCAGTCACCAAAGAAGGCCTGGAACTTCCAGAGGATGAAGAAGAGAAAAAGAAG CAGGAAGAGAAAAAAACAAAGTTTGAGAACCTCTGCAAAATCATGAAAGACATATTGGAG AAAAAAGTTGAAAAGGTGGTTGTGTCAAACCGATTGGTGACATCTCCATGCTGTATTGTC ACAAGCACATATGGCTGGACAGCAAACATGGAGAGAATCATGAAAGCTCAAGCCCTAAGA GACAACTCAACAATGGGTTACATGGCAGCAAAGAAACACCTGGAGATAAACCCTGACCAT TCCATTATTGAGACCTTAAGGCAAAAGGCAGAGGCTGATAAGAACGACAAGTCTGTGAAG GATCTGGTCATCTTGCTTTATGAAACTGCGCTCCTGTCTTCTGGCTTCAGTCTGGAAGAT CCCCAGACACATGCTAACAGGATCTACAGGATGATCAAACTTGGTCTGGGTATTGATGAA GATGACCCTACTGCTGATGATACCAGTGCTGCTGTAACTGAAGAAATGCCACCCCTTGAA GGAGATGACGACACATCACGCATGGAAGAAGTAGACTAA PF02518 HATPase_c PF00183 HSP90 function adenyl nucleotide binding function protein binding function ATP binding function binding function unfolded protein binding function nucleotide binding function purine nucleotide binding process protein metabolism process cellular protein metabolism process protein folding process physiological process process metabolism process macromolecule metabolism "
owl:sameAs	?:EXPT01979

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

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