Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04220"

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PredicateValue (sorted: none)
ns1:description
" experimental This compound belongs to the naphthofurans. These are compounds containing a furan ring fused to a naphthalene moeity. Naphthofurans Organic Compounds Heterocyclic Compounds Naphthofurans Dihydropyridines Dicarboxylic Acids and Derivatives Furanones Morpholines Tertiary Amines Polyols Ketones Carboxylic Acid Esters Secondary Carboxylic Acid Amides Secondary Alcohols Enamines Enolates Enols Carboxylic Acids Polyamines Acetals dihydropyridine dicarboxylic acid derivative 3-furanone oxazinane morpholine hydropyridine dihydrofuran secondary alcohol secondary carboxylic acid amide carboxamide group polyol tertiary amine carboxylic acid ester ketone acetal ether enol enamine polyamine carboxylic acid derivative carboxylic acid enolate alcohol amine carbonyl group organonitrogen compound DB06414 Etravirine Etravirine, when used concomitantly with rifamycin, may experience a decrease in serum concentration. It is recommended to avoid concurrent therapy. logP 2.48 ALOGPS logS -4.3 ALOGPS Water Solubility 4.24e-02 g/l ALOGPS logP -1.7 ChemAxon IUPAC Name 2-oxo-2-{[(1S,7S,11R,12S,13S,14S,15R,16R,17R,18R,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-1,4-dihydropyridin-3-yl)acetate ChemAxon Traditional IUPAC Name 2-oxo-2-{[(1S,7S,11R,12S,13S,14S,15R,16R,17R,18R,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-4H-pyridin-3-yl)acetate ChemAxon Molecular Weight 936.0515 ChemAxon Monoisotopic Weight 935.441568425 ChemAxon SMILES CO[C@@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)[C@@H]2C(O)=C(N4CCOCC4)C(NC(=O)\C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(=O)COC(=O)CC4=CN(C)C=CC4)[C@H]1C)=C(O)[C@@H]2C(O)=C3C ChemAxon Molecular Formula C49H65N3O15 ChemAxon InChI InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10-,19-15-,26-13-/t25-,27+,28-,29+,32-,35-,36+,40-,41-,45-,49+/m1/s1 ChemAxon InChIKey InChIKey=CHVBGOATCBIEAJ-UDTOXXEUSA-N ChemAxon Polar Surface Area (PSA) 243.32 ChemAxon Refractivity 254.27 ChemAxon Polarizability 97.18 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 15 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) -1.3 ChemAxon pKa (strongest basic) 7.13 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 6 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936924 PubChem Substance 46506912 PDB RIF BE0001326 Ferrichrome-iron receptor Escherichia coli (strain K12) # 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 Ferrichrome-iron receptor Inorganic ion transport and metabolism This receptor binds the ferrichrome-iron ligand. It interacts with the tonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor for bacteriophage T5 as well as T1, phi80 and colicin M. Binding of T5 triggers the opening of a high conductance ion channel. Can also transport the antibiotic albomycin fhuA Cell outer membrane; multi-pass membrane protein 193-201 207-215 223-231 246-255 260-268 313-321 327-335 388-396 405-413 465-473 478-486 509-517 523-531 552-560 566-574 602-610 614-622 646-654 662-670 690-698 706-714 738-746 5.35 82183.0 Escherichia coli (strain K12) GenBank Gene Database M12486 GenBank Protein Database 2226438 UniProtKB P06971 UniProt Accession FHUA_ECOLI Ferric hydroxamate receptor Ferric hydroxamate uptake Ferrichrome-iron receptor precursor >Ferrichrome-iron receptor precursor MARSKTAQPKHSLRKIAVVVATAVSGMSVYAQAAVEPKEDTITVTAAPAPQESAWGPAAT IAARQSATGTKTDTPIQKVPQSISVVTAEEMALHQPKSVKEALSYTPGVSVGTRGASNTY DHLIIRGFAAEGQSQNNYLNGLKLQGNFYNDAVIDPYMLERAEIMRGPVSVLYGKSSPGG LLNMVSKRPTTEPLKEVQFKAGTDSLFQTGFDFSDSLDDDGVYSYRLTGLARSANAQQKG SEEQRYAIAPAFTWRPDDKTNFTFLSYFQNEPETGYYGWLPKEGTVEPLPNGKRLPTDFN EGAKNNTYSRNEKMVGYSFDHEFNDTFTVRQNLRFAENKTSQNSVYGYGVCSDPANAYSK QCAALAPADKGHYLARKYVVDDEKLQNFSVDTQLQSKFATGDIDHTLLTGVDFMRMRNDI NAWFGYDDSVPLLNLYNPVNTDFDFNAKDPANSGPYRILNKQKQTGVYVQDQAQWDKVLV TLGGRYDWADQESLNRVAGTTDKRDDKQFTWRGGVNYLFDNGVTPYFSYSESFEPSSQVG KDGNIFAPSKGKQYEVGVKYVPEDRPIVVTGAVYNLTKTNNLMADPEGSFFSVEGGEIRA RGVEIEAKAALSASVNVVGSYTYTDAEYTTDTTYKGNTPAQVPKHMASLWADYTFFDGPL SGLTLGTGGRYTGSSYGDPANSFKVGSYTVVDALVRYDLARVGMAGSNVALHVNNLFDRE YVASCFNTYGCFWGAERQVVATATFRF >2244 bp ATGGCGCGTTCCAAAACTGCTCAGCCAAAACACTCACTGCGTAAAATCGCAGTTGTAGTA GCCACAGCGGTTAGCGGCATGTCTGTTTATGCACAGGCAGCGGTTGAACCGAAAGAAGAC ACTATCACCGTTACCGCTGCACCTGCGCCGCAAGAAAGCGCATGGGGGCCTGCTGCAACT ATTGCGGCGCGACAGTCTGCTACCGGCACTAAAACCGATACGCCGATTCAAAAAGTGCCA CAGTCTATTTCTGTTGTGACCGCCGAAGAGATGGCGCTGCATCAGCCGAAGTCGGTAAAA GAAGCGCTTAGCTACACGCCGGGTGTCTCTGTTGGTACGCGTGGCGCATCCAACACCTAT GACCACCTGATCATTCGCGGCTTTGCGGCAGAAGGCCAAAGCCAGAATAACTATCTGAAT GGCCTGAAGTTGCAGGGCAACTTCTATAACGATGCGGTCATTGACCCGTATATGCTGGAA CGCGCTGAAATTATGCGTGGCCCGGTTTCCGTGCTTTACGGTAAAAGCAGTCCTGGCGGC CTGTTGAATATGGTCAGCAAGCGTCCGACCACCGAACCGCTGAAAGAAGTTCAGTTTAAA GCCGGTACTGACAGCCTGTTCCAGACTGGTTTTGACTTTAGCGATTCGTTGGATGATGAC GGTGTTTACTCTTATCGCCTGACCGGTCTTGCGCGTTCTGCCAATGCCCAGCAGAAAGGG TCAGAAGAGCAGCGTTATGCTATTGCACCGGCGTTCACCTGGCGTCCGGATGATAAAACC AATTTTACCTTCCTTTCTTACTTCCAGAACGAGCCGGAAACCGGTTATTACGGCTGGTTG CCGAAAGAGGGAACCGTTGAGCCGCTGCCGAACGGTAAGCGTCTGCCGACAGACTTTAAT GAAGGGGCGAAGAACAACACCTATTCTCGTAATGAGAAGATGGTCGGCTACAGCTTCGAT CACGAATTTAACGACACCTTTACTGTGCGTCAGAACCTGCGCTTTGCTGAAAACAAAACC TCGCAAAACAGCGTTTATGGTTACGGCGTCTGCTCCGATCCGGCGAATGCTTACAGCAAA CAGTGTGCGGCATTAGCGCCAGCGGATAAAGGCCATTATCTGGCACGTAAATACGTCGTT GATGATGAGAAGCTGCAAAACTTCTCCGTTGATACCCAGTTGCAGAGCAAGTTTGCCACT GGCGATATCGACCACACCCTGCTGACCGGTGTCGACTTTATGCGTATGCGTAATGACATC AACGCCTGGTTTGGTTACGACGACTCTGTGCCACTGCTCAATCTGTACAATCCGGTGAAT ACCGATTTCGACTTCAATGCCAAAGATCCGGCAAACTCCGGCCCTTACCGCATTCTGAAT AAACAGAAACAAACGGGCGTTTATGTTCAGGATCAGGCGCAGTGGGATAAAGTGCTGGTC ACCCTAGGCGGTCGTTATGACTGGGCAGATCAAGAATCTCTTAACCGCGTTGCCGGGACG ACCGATAAACGTGATGACAAACAGTTTACCTGGCGTGGTGGTGTTAACTACCTGTTTGAT AATGGTGTAACACCTTACTTCAGCTATAGCGAATCGTTTGAACCTTCTTCGCAAGTTGGG AAGGATGGTAATATTTTCGCACCGTCTAAAGGTAAGCAGTATGAAGTCGGCGTGAAATAT GTACCGGAAGATCGTCCGATTGTAGTTACTGGTGCCGTGTATAATCTCACTAAAACCAAC AACCTGATGGCGGACCCTGAGGGTTCCTTCTTCTCGGTTGAAGGTGGCGAGATCCGCGCA CGTGGCGTAGAAATCGAAGCGAAAGCGGCGCTGTCGGCGAGTGTTAACGTAGTCGGTTCT TATACTTACACCGATGCGGAATACACCACCGATACTACCTATAAAGGCAATACGCCTGCA CAGGTGCCAAAACACATGGCTTCGTTGTGGGCTGACTACACCTTCTTTGACGGTCCGCTT TCAGGTCTGACGCTGGGCACCGGTGGTCGTTATACTGGCTCCAGTTATGGTGATCCGGCT AACTCCTTTAAAGTGGGAAGTTATACGGTCGTGGATGCGTTAGTACGTTATGATCTGGCG CGAGTCGGCATGGCTGGCTCCAACGTGGCGCTGCATGTTAACAACCTGTTCGATCGTGAA TACGTCGCCAGCTGCTTTAACACTTATGGCTGCTTCTGGGGCGCAGAACGTCAGGTCGTT GCAACCGCAACCTTCCGTTTCTAA PF07715 Plug PF00593 TonB_dep_Rec component cell component membrane function iron ion binding function siderophore-iron transporter activity function transporter activity function ion transporter activity function binding function signal transducer activity function receptor activity function ion binding function cation transporter activity function cation binding function di-, tri-valent inorganic cation transporter activity function transition metal ion binding function iron ion transporter activity process siderophore transport process transport process physiological process process cellular physiological process "
ns1:interactsWith
owl:sameAs
rdfs:label
"Rifamycin Cgp 4832"
owl:sameAs
rdf:type

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

The resource appears as object in 2 triples

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