Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01824"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
Amphetamines and Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenethylamines
Indanes
Pyrrolidones
Tetrahydrofurans
Oxolanes
Secondary Alcohols
Ketones
Carbamic Acids and Derivatives
Polyamines
Dialkylamines
Ethers
Monoalkylamines
pyrrolidone
oxolane
pyrrolidine
tetrahydrofuran
secondary alcohol
carbamic acid derivative
ketone
polyamine
secondary amine
secondary aliphatic amine
carboxylic acid derivative
ether
organonitrogen compound
primary amine
amine
alcohol
carbonyl group
primary aliphatic amine
logP
1.63
ALOGPS
logS
-4.9
ALOGPS
Water Solubility
7.53e-03 g/l
ALOGPS
logP
3.92
ChemAxon
IUPAC Name
(3R)-oxolan-3-yl N-[(2R,3R)-4-[(2S,4S)-4-[(2S)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
ChemAxon
Traditional IUPAC Name
(3R)-oxolan-3-yl N-[(2R,3R)-4-[(2S,4S)-4-[(2S)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
ChemAxon
Molecular Weight
629.7425
ChemAxon
Monoisotopic Weight
629.310100745
ChemAxon
SMILES
N[C@@H](O)O[C@H]1CC2=CC=CC=C2C1[C@H]1CN[C@](C[C@@H](O)[C@@H](CC2=CC=CC=C2)NC(=O)O[C@@H]2CCOC2)(CC2=CC=CC=C2)C1=O
ChemAxon
Molecular Formula
C36H43N3O7
ChemAxon
InChI
InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32?,34+,36+/m1/s1
ChemAxon
InChIKey
InChIKey=BYWKHOXUUACYRY-CHRNOOLASA-N
ChemAxon
Polar Surface Area (PSA)
152.37
ChemAxon
Refractivity
171.92
ChemAxon
Polarizability
68.05
ChemAxon
Rotatable Bond Count
13
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
11.4
ChemAxon
pKa (strongest basic)
7.69
ChemAxon
Physiological Charge
2
ChemAxon
Number of Rings
6
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936230
PubChem Substance
46508270
ChemSpider
21239278
PDB
3NH
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
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 | |
| rdfs:label |
"(3s)-Tetrahydrofuran-3-Yl (1r,2s)-3-[4-((1r)-2-{[(S)-Amino(Hydroxy)Methyl]Oxy}-2,3-Dihydro-1h-Inden-1-Yl)-2-Benzyl-3-Oxopyrrolidin-2-Yl]-1-Benzyl-2-Hydroxypropylcarbamate"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object