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PredicateValue (sorted: none)
owl:sameAs
?:EXPT00717
rdfs:label
"(2r,3r,4r,5r)-3,4-Dihydroxy-N,N'-Bis[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-2,5-Bis(2-Phenylethyl)Hexanediamide"
rdf:type
ns1:drugs
ns1:description
" experimental This compound belongs to the n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. N-acyl Amines Organic Compounds Lipids Fatty Amides N-acyl Amines Indanes Benzene and Substituted Derivatives Secondary Carboxylic Acid Amides 1,2-Diols Secondary Alcohols Carboxylic Acids Enolates Polyamines indane benzene 1,2-diol secondary alcohol secondary carboxylic acid amide carboxamide group carboxylic acid derivative polyamine enolate carboxylic acid amine alcohol organonitrogen compound logP 3.31 ALOGPS logS -5 ALOGPS Water Solubility 6.21e-03 g/l ALOGPS logP 4.69 ChemAxon IUPAC Name (2S,3R,4R,5S)-3,4-dihydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide ChemAxon Traditional IUPAC Name (2S,3R,4R,5S)-3,4-dihydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide ChemAxon Molecular Weight 648.7872 ChemAxon Monoisotopic Weight 648.31993715 ChemAxon SMILES O[C@@H]([C@H](O)[C@H](CCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)[C@H](CCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12 ChemAxon Molecular Formula C40H44N2O6 ChemAxon InChI InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33+,34+,35+,36+,37+,38+/m0/s1 ChemAxon InChIKey InChIKey=GQKBYZPVKVXMJL-UGHBPTLLSA-N ChemAxon Polar Surface Area (PSA) 139.12 ChemAxon Refractivity 183.75 ChemAxon Polarizability 71.67 ChemAxon Rotatable Bond Count 13 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 12.66 ChemAxon pKa (strongest basic) -0.75 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 6 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936462 PubChem Substance 46507613 BindingDB 585 PDB BLL BE0002050 Gag-Pol polyprotein HIV-1 # 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 unknown Gag-Pol polyprotein Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.11 163290.0 HIV-1 GenBank Gene Database M15654 GenBank Protein Database 326388 UniProtKB P03366 UniProt Accession POL_HV1B1 CA Capsid protein p24 EC 2.7.7.49 EC 2.7.7.7 EC 3.1.26.4 EC 3.4.23.16 IN] Integrase MA NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol[Contains: Matrix protein p17 Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNTATIMMQRGNFRNQRKMVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSPSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQA IYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKILFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSATVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRNPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp ATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAGATCGATGGGAAAAAATTCGG TTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATATAGTATGGGCAAGCAGGGAG CTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACATCAGAAGGCTGTAGACAAATA CTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAGAACTTAGATCATTATATAAT ACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGATAAAAGACACCAAGGAAGCT TTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAAAAGCACAGCAAGCAGCAGCT GACACAGGACACAGCAGTCAGGTCAGCCAAAATTACCCTATAGTGCAGAACATCCAGGGG CAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATGCATGGGTAAAAGTAGTAGAA GAGAAGGCTTTCAGCCCAGAAGTAATACCCATGTTTTCAGCATTATCAGAAGGAGCCACC CCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGACATCAAGCAGCCATGCAAATG TTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATAGAGTACATCCAGTGCATGCA GGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAAGTGACATAGCAGGAACTACT AGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATCCACCTATCCCAGTAGGAGAA ATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAGTAAGAATGTATAGCCCTACC AGCATTCTGGACATAAGACAAGGACCAAAAGAACCTTTTAGAGACTATGTAGACCGGTTC TATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAAAAAATTGGATGACAGAAACC TTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTTTAAAAGCATTGGGACCAGCG GCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTAGGAGGACCCGGCCATAAGGCA AGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATACAGCTACCATAATGATGCAGAGA GGCAATTTTAGGAACCAAAGAAAGATGGTTAAGTGTTTCAATTGTGGCAAAGAAGGGCAC ACAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTTGGAAATGTGGAAAGGAAGGA CACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTTTAGGGAAGATCTGGCCTTCC TACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCATTT CTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTCTGGGGTAGAG ACAACAACTCCCCCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCC CTCAGATCACTCTTTGGCAACGACCCCTCGTCACAATAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "

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

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