Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02411"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
Macrolactams
Organic Compounds
Phenylpropanoids and Polyketides
Macrolactams
Benzenesulfonamides
Alkyl Aryl Ethers
Sulfonyls
Sulfonamides
Secondary Carboxylic Acid Amides
Secondary Alcohols
Primary Carboxylic Acid Amides
Carboxylic Acids
Polyamines
Enolates
benzenesulfonamide
alkyl aryl ether
benzene
sulfonamide
sulfonyl
sulfonic acid derivative
secondary alcohol
carboxamide group
primary carboxylic acid amide
secondary carboxylic acid amide
enolate
carboxylic acid
polyamine
ether
carboxylic acid derivative
amine
alcohol
organonitrogen compound
logP
1.8
ALOGPS
logS
-3.9
ALOGPS
Water Solubility
8.14e-02 g/l
ALOGPS
logP
1.19
ChemAxon
IUPAC Name
2-[(8S,11S)-11-[(1R)-1-hydroxy-2-[N-(3-methylbutyl)benzenesulfonamido]ethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
ChemAxon
Traditional IUPAC Name
2-[(8S,11S)-11-[(1R)-1-hydroxy-2-[N-(3-methylbutyl)benzenesulfonamido]ethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
ChemAxon
Molecular Weight
588.715
ChemAxon
Monoisotopic Weight
588.261770344
ChemAxon
SMILES
CC(C)CCN(C[C@@H](O)[C@@H]1CC2=CC=C(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1
ChemAxon
Molecular Formula
C29H40N4O7S
ChemAxon
InChI
InChI=1S/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25-,26+/m0/s1
ChemAxon
InChIKey
InChIKey=HOUHLOFMBSYNBO-KKUQBAQOSA-N
ChemAxon
Polar Surface Area (PSA)
168.13
ChemAxon
Refractivity
153.34
ChemAxon
Polarizability
61.18
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
10.74
ChemAxon
pKa (strongest basic)
-1.1
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
466959
PubChem Substance
46506982
ChemSpider
21240557
BindingDB
13928
PDB
HBH
BE0000787
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
Involved in RNA binding
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). Following virus entry, the nuclear localization signal (NLS) of
None
9.02
161886.0
HIV-1
GenBank Gene Database
K02007
GenBank Protein Database
328661
UniProtKB
P03369
UniProt Accession
POL_HV1A2
Pr160Gag-Pol
>Gag-Pol polyprotein
GARASVLSGGELDKWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQIL
GQLQPSLQTGSEELRSLYNTVATLYCVHQRIDVKDTKEALEKIEEEQNKSKKKAQQAAAA
AGTGNSSQVSQNYPIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGA
TPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGT
TSTLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDR
FYKTLRAEQASQDVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHK
ARVLAEAMSQVTNPANIMMQRGNFRNQRKTVKCFNCGKEGHIAKNCRAPRKKGCWRCGRE
GHQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTRRELQVWGGENNSLSEAGAD
RQGTVSFNFPQITLWQRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIG
GFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKL
KPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWR
KLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDKDFRKYTAFTI
PSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSD
LEIGQHRTKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIMLPEKDSW
TVNDIQKLVGKLNWASQIYAGIKVKQLCKLLRGTKALTEVIPLTEEAELELAENREILKE
PVHEVYYDPSKDLVAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAV
QKVSTESIVIWGKIPKFKLPIQKETWEAWWMEYWQATWIPEWEFVNTPPLVKLWYQLEKE
PIVGAETFYVDGAANRETKLGKAGYVTDRGRQKVVSIADTTNQKTELQAIHLALQDSGLE
VNIVTDSQYALGIIQAQPDKSESELVSQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV
SAGIRKVLFLNGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHG
QVDCSPGIWQLDCTHLEGKIILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKT
IHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNNELKKIIGQVRDQAEHL
KTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDNKD
PLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED
>3012 bp
TTTTTTAGGGAAGATCTGGCCTTCCTACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAG
ACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTTTGGGGAGGAGAAAACAACTCC
CTCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCCCTCAGATCACT
CTTTGGCAACGACCCCTCGTCACAATAAGGATAGGGGGGCAACTAAAGGAAGCTCTATTA
GATACAGGAGCAGATGATACAGTATTAGAAGAAATGAATTTGCCAGGAAAATGGAAACCA
AAAATGATAGGGGGAATTGGAGGTTTTATCAAAGTAAGACAGTACGATCAGATACCTGTA
GAAATCTGTGGACATAAAGCTATAGGTACAGTATTAGTAGGACCTACACCTGTCAACATA
ATTGGAAGAAATCTGTTGACTCAGATTGGTTGTACTTTAAATTTCCCCATTAGTCCTATT
GAAACTGTACCAGTAAAATTAAAGCCAGGAATGGATGGCCCAAAAGTTAAGCAATGGCCA
TTGACAGAAGAAAAAATAAAAGCATTAGTAGAGATATGTACAGAAATGGAAAAGGAAGGG
AAAATTTCAAAAATTGGGCCTGAAAATCCATACAATACTCCAGTATTTGCTATAAAGAAA
AAAGACAGTACTAAATGGAGAAAACTAGTAGATTTCAGAGAACTTAATAAAAGAACTCAA
GACTTCTGGGAAGTTCAGTTAGGAATACCACACCCCGCAGGGTTAAAAAAGAAAAAATCA
GTAACAGTATTGGATGTGGGTGATGCATACTTTTCAGTTCCCTTAGATAAAGACTTTAGA
AAGTATACTGCATTTACCATACCTAGTATAAACAATGAGACACCAGGGATTAGATATCAG
TACAATGTGCTGCCACAGGGATGGAAAGGATCACCAGCAATATTCCAAAGTAGCATGACA
AAAATCTTAGAGCCTTTTAGAAAACAGAATCCAGACATAGTTATCTATCAATACATGGAT
GATTTGTATGTAGGATCTGACTTAGAAATAGGGCAGCATAGAACAAAAATAGAGGAACTG
AGACAGCATCTGTTGAGGTGGGGATTTACCACACCAGACAAAAAACATCAGAAAGAACCT
CCATTCCTTTGGATGGGTTATGAACTCCATCCTGATAAATGGACAGTACAGCCTATAATG
CTGCCAGAAAAAGACAGCTGGACTGTCAATGACATACAGAAGTTAGTGGGAAAATTGAAT
TGGGCAAGTCAGATTTATGCAGGGATTAAAGTAAAGCAGTTATGTAAACTCCTTAGAGGA
ACCAAAGCACTAACAGAAGTAATACCACTAACAGAAGAAGCAGAGCTAGAACTGGCAGAA
AACAGGGAGATTCTAAAAGAACCAGTACATGAAGTATATTATGACCCATCAAAAGACTTA
GTAGCAGAAATACAGAAGCAGGGGCAAGGCCAATGGACATATCAAATTTATCAAGAGCCA
TTTAAAAATCTGAAAACAGGAAAGTATGCAAGGATGAGGGGTGCCCACACTAATGATGTA
AAACAGTTAACAGAGGCAGTGCAAAAAGTATCCACAGAAAGCATAGTAATATGGGGAAAG
ATTCCTAAATTTAAACTACCCATACAAAAGGAAACATGGGAAGCATGGTGGATGGAGTAT
TGGCAAGCTACCTGGATTCCTGAGTGGGAGTTTGTCAATACCCCTCCCTTAGTGAAATTA
TGGTACCAGTTAGAGAAAGAACCCATAGTAGGAGCAGAAACTTTCTATGTAGATGGGGCA
GCTAATAGGGAGACTAAATTAGGAAAAGCAGGATATGTTACTGACAGAGGAAGACAAAAA
GTTGTCTCCATAGCTGACACAACAAATCAGAAGACTGAATTACAAGCAATTCATCTAGCT
TTGCAGGATTCGGGATTAGAAGTAAACATAGTAACAGACTCACAATATGCATTAGGAATC
ATTCAAGCACAACCAGATAAGAGTGAATCAGAGTTAGTCAGTCAAATAATAGAGCAGTTA
ATAAAAAAGGAAAAGGTCTACCTGGCATGGGTACCAGCACACAAAGGAATTGGAGGAAAT
GAACAAGTAGATAAATTAGTCAGTGCTGGAATCAGGAAAGTACTATTTTTGAATGGAATA
GATAAGGCCCAAGAAGAACATGAGAAATATCACAGTAATTGGAGAGCAATGGCTAGTGAT
TTTAACCTGCCACCTGTAGTAGCAAAAGAAATAGTAGCCAGCTGTGATAAATGTCAGCTA
AAAGGAGAAGCCATGCATGGACAAGTAGACTGTAGTCCAGGAATATGGCAACTAGATTGT
ACACATCTAGAAGGAAAAATTATCCTGGTAGCAGTTCATGTAGCCAGTGGATATATAGAA
GCAGAAGTTATTCCAGCAGAGACAGGGCAGGAAACAGCATATTTTCTCTTAAAATTAGCA
GGAAGATGGCCAGTAAAAACAATACATACAGACAATGGCAGCAATTTCACCAGTACTACG
GTTAAGGCCGCCTGTTGGTGGGCAGGGATCAAGCAGGAATTTGGCATTCCCTACAATCCC
CAAAGTCAAGGAGTAGTAGAATCTATGAATAATGAATTAAAGAAAATTATAGGACAGGTA
AGAGATCAGGCTGAACACCTTAAGACAGCAGTACAAATGGCAGTATTCATCCACAATTTT
AAAAGAAAAGGGGGGATTGGGGGATACAGTGCAGGGGAAAGAATAGTAGACATAATAGCA
ACAGACATACAAACTAAAGAACTACAAAAGCAAATTACAAAAATTCAAAATTTTCGGGTT
TATTACAGGGACAACAAAGATCCCCTTTGGAAAGGACCAGCAAAGCTTCTCTGGAAAGGT
GAAGGGGCAGTAGTAATACAAGATAATAGTGACATAAAAGTAGTGCCAAGAAGAAAAGCA
AAAATCATTAGGGATTATGGAAAACAGATGGCAGGTGATGATTGTGTGGCAAGTAGACAG
GATGAGGATTAG
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
endoribonuclease activity, producing 5'-phosphomonoesters
function
catalytic activity
function
nucleic acid binding
function
ribonuclease H activity
function
RNA binding
function
structural molecule activity
function
nucleotidyltransferase activity
function
integrase activity
function
hydrolase 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
function
transferase activity, transferring phosphorus-containing groups
function
DNA binding
process
DNA replication
process
metabolism
process
DNA metabolism
process
RNA-dependent DNA replication
process
cellular metabolism
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
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object