Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01721"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
Phenylpropylamines
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenylpropylamines
Indanes
Piperazine Carboxamides
Benzodioxoles
Alkyl Aryl Ethers
Diazinanes
Tertiary Amines
Secondary Carboxylic Acid Amides
Secondary Alcohols
Carboxylic Acids
Polyamines
Enolates
Acetals
alkyl aryl ether
1,4-diazinane
piperazine
secondary carboxylic acid amide
tertiary amine
secondary alcohol
carboxamide group
polyamine
acetal
enolate
carboxylic acid derivative
carboxylic acid
ether
alcohol
organonitrogen compound
amine
logP
4.37
ALOGPS
logS
-4.5
ALOGPS
Water Solubility
2.33e-02 g/l
ALOGPS
logP
3.94
ChemAxon
IUPAC Name
(2R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2R,4R)-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide
ChemAxon
Traditional IUPAC Name
(2R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2R,4R)-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide
ChemAxon
Molecular Weight
670.8375
ChemAxon
Monoisotopic Weight
670.373035352
ChemAxon
SMILES
C[C@@H]([C@@H](C[C@@H](O)CN1CCN(CC2=CC=C3OCOC3=C2)C[C@@H]1C(=O)NC(C)(C)C)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)C1=CC=CC=C1
ChemAxon
Molecular Formula
C39H50N4O6
ChemAxon
InChI
InChI=1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29-,31-,32-,33-,36-/m1/s1
ChemAxon
InChIKey
InChIKey=MJIRDPUZGGHJMX-FUAXDPDKSA-N
ChemAxon
Polar Surface Area (PSA)
123.6
ChemAxon
Refractivity
188.37
ChemAxon
Polarizability
73.32
ChemAxon
Rotatable Bond Count
12
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
13.21
ChemAxon
pKa (strongest basic)
7.37
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
6
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936200
PubChem Substance
46504994
ChemSpider
2645287
PDB
XN2
BE0001265
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). Note=Following virus entry, the nuclear localization signal (NLS
None
9.07
161982.0
HIV-1
GenBank Gene Database
M93258
UniProtKB
P35963
UniProt Accession
POL_HV1Y2
Pr160Gag-Pol
>Gag-Pol polyprotein
MGARASVLSAGELDKWEKIRLRPGGKKQYRLKHIVWASRELERFAVDPGLLETSEGCRQI
LGQLQPSLQTGSEELRSLYNTVATLYCVHQKIEVKDTKEALEKIEEEQNKSKKKAQQAAA
DTGNSSQVSQNYPIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT
PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTT
STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF
YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA
RVLAEAMSQVTNSATIMMQRGNFRNQRKTVKCFNCGKEGHIAKNCRAPRKKGCWKCGKEG
HQMKDCTERQANFLREDLAFPQGKARKFSSEQTRANSPIRRERQVWRRDNNSLSEAGADR
QGTVSFSFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGG
FIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKLK
PGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRK
LVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLHEDFRKYTAFTIP
SINNETPGTRYQYNVLPQGWKGSPAIFQSSMTTILEPFRKQNPDLVIYQYMDDLYVGSDL
EIGQHRTKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT
VNDIQKLVGKLNWASQIYAGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEP
VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARTRGAHTNDVKQLTEAVQ
KIATESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEP
IIGAETFYVDGAANRETKLGKAGYVTNKGRQKVVSLTDTTNQKTELQAIYLALQDSGLEV
NIVTDSQYALGIIQAQPDRSESELVSQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVS
AGIRKVLFLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQ
VDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVTTI
HTDNGSNFTSATVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLK
TAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDP
LWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVAGRQDED
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
"
|
| rdf:type | |
| rdfs:label |
"Analogue of Indinavir Drug"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object