Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06874"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL"
|
| drugbank:description |
"
experimental
This compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
Diarylethers
Organic Compounds
Organooxygen Compounds
Ethers
Diarylethers
Phenol Ethers
Benzonitriles
Toluenes
Halopyrimidines
Aryl Bromides
Polyols
Primary Alcohols
Nitriles
Secondary Amines
Polyamines
Organobromides
phenol ether
benzonitrile
toluene
halopyrimidine
aryl bromide
pyrimidine
aryl halide
benzene
polyol
primary alcohol
polyamine
secondary amine
carbonitrile
nitrile
organohalogen
amine
organobromide
alcohol
organonitrogen compound
logP
3.52
ALOGPS
logS
-4.3
ALOGPS
Water Solubility
2.32e-02 g/l
ALOGPS
logP
5.09
ChemAxon
IUPAC Name
4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
ChemAxon
Traditional IUPAC Name
4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
ChemAxon
Molecular Weight
450.288
ChemAxon
Monoisotopic Weight
449.048737428
ChemAxon
SMILES
CC1=CC(=CC(C)=C1OC1=C(Br)C(CO)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
ChemAxon
Molecular Formula
C21H16BrN5O2
ChemAxon
InChI
InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)
ChemAxon
InChIKey
InChIKey=LSIZSSASMKSUIU-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
114.85
ChemAxon
Refractivity
113.15
ChemAxon
Polarizability
42.25
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
12.15
ChemAxon
pKa (strongest basic)
1.72
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
505461
PubChem Substance
99443345
ChemSpider
441328
PDB
185
BE0002050
Gag-Pol polyprotein
HIV-1
# 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
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
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
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
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
process
DNA replication
process
metabolism
process
DNA metabolism
process
cellular metabolism
process
RNA-dependent DNA replication
"
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All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object