Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02702"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"XV638"
|
| rdf:type | |
| drugbank:description |
"
183854-11-7
experimental
This compound belongs to the benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
Benzamides
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzamides
Benzoyl Derivatives
Aminothiazoles
Secondary Alcohols
Secondary Carboxylic Acid Amides
Tertiary Amines
1,2-Diols
Carboxylic Acids
Polyamines
Enolates
benzoyl
1,3-thiazolamine
thiazole
azole
tertiary amine
secondary carboxylic acid amide
secondary alcohol
carboxamide group
1,2-diol
carboxylic acid
carboxylic acid derivative
enolate
polyamine
alcohol
amine
organonitrogen compound
logP
4.43
ALOGPS
logS
-5.6
ALOGPS
Water Solubility
1.90e-03 g/l
ALOGPS
logP
6.56
ChemAxon
IUPAC Name
3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
ChemAxon
Traditional IUPAC Name
3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
ChemAxon
Molecular Weight
758.908
ChemAxon
Monoisotopic Weight
758.234509736
ChemAxon
SMILES
O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)[C@H]1CC1=CC=CC=C1
ChemAxon
Molecular Formula
C41H38N6O5S2
ChemAxon
InChI
InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34+,35-,36-/m0/s1
ChemAxon
InChIKey
InChIKey=JDALSSGOBMTZEP-WLPVSNDTSA-N
ChemAxon
Polar Surface Area (PSA)
147.99
ChemAxon
Refractivity
210.42
ChemAxon
Polarizability
78.12
ChemAxon
Rotatable Bond Count
12
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
9.15
ChemAxon
pKa (strongest basic)
0.2
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
7
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936461
PubChem Substance
46507591
KEGG Compound
C06488
ChemSpider
3668791
BindingDB
154
PDB
638
BE0001594
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 catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre- integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allow the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5' ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5' ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration
gag-pol
Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS
None
9.02
162044.0
HIV-1
GenBank Gene Database
K03455
GenBank Protein Database
1906384
UniProtKB
P04585
UniProt Accession
POL_HV1H2
Pr160Gag-Pol
>Gag-Pol polyprotein
MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI
LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA
DTGHSNQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT
PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT
STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF
YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA
RVLAEAMSQVTNSATIMMQRGNFRNQRKIVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG
HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTRRELQVWGRDNNSPSEAGADR
QGTVSFNFPQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGG
FIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKLK
PGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRK
LVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIP
SINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDL
EIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT
VNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEP
VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQ
KITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEP
IVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEV
NIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVS
AGIRKVLFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQ
VDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTI
HTDNGSNFTGATVRAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLK
TAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRNP
LWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED
>2739 bp
ATGAGTTTGCCAGGAAGATGGAAACCAAAAATGATAGGGGGAATTGGAGGTTTTATCAAA
GTAAGACAGTATGATCAGATACTCATAGAAATCTGTGGACATAAAGCTATAGGTACAGTA
TTAGTAGGACCTACACCTGTCAACATAATTGGAAGAAATCTGTTGACTCAGATTGGTTGC
ACTTTAAATTTTCCCATTAGCCCTATTGAGACTGTACCAGTAAAATTAAAGCCAGGAATG
GATGGCCCAAAAGTTAAACAATGGCCATTGACAGAAGAAAAAATAAAAGCATTAGTAGAA
ATTTGTACAGAGATGGAAAAGGAAGGGAAAATTTCAAAAATTGGGCCTGAAAATCCATAC
AATACTCCAGTATTTGCCATAAAGAAAAAAGACAGTACTAAATGGAGAAAATTAGTAGAT
TTCAGAGAACTTAATAAGAGAACTCAAGACTTCTGGGAAGTTCAATTAGGAATACCACAT
CCCGCAGGGTTAAAAAAGAAAAAATCAGTAACAGTACTGGATGTGGGTGATGCATATTTT
TCAGTTCCCTTAGATGAAGACTTCAGGAAGTATACTGCATTTACCATACCTAGTATAAAC
AATGAGACACCAGGGATTAGATATCAGTACAATGTGCTTCCACAGGGATGGAAAGGATCA
CCAGCAATATTCCAAAGTAGCATGACAAAAATCTTAGAGCCTTTTAGAAAACAAAATCCA
GACATAGTTATCTATCAATACATGGATGATTTGTATGTAGGATCTGACTTAGAAATAGGG
CAGCATAGAACAAAAATAGAGGAGCTGAGACAACATCTGTTGAGGTGGGGACTTACCACA
CCAGACAAAAAACATCAGAAAGAACCTCCATTCCTTTGGATGGGTTATGAACTCCATCCT
GATAAATGGACAGTACAGCCTATAGTGCTGCCAGAAAAAGACAGCTGGACTGTCAATGAC
ATACAGAAGTTAGTGGGGAAATTGAATTGGGCAAGTCAGATTTACCCAGGGATTAAAGTA
AGGCAATTATGTAAACTCCTTAGAGGAACCAAAGCACTAACAGAAGTAATACCACTAACA
GAAGAAGCAGAGCTAGAACTGGCAGAAAACAGAGAGATTCTAAAAGAACCAGTACATGGA
GTGTATTATGACCCATCAAAAGACTTAATAGCAGAAATACAGAAGCAGGGGCAAGGCCAA
TGGACATATCAAATTTATCAAGAGCCATTTAAAAATCTGAAAACAGGAAAATATGCAAGA
ATGAGGGGTGCCCACACTAATGATGTAAAACAATTAACAGAGGCAGTGCAAAAAATAACC
ACAGAAAGCATAGTAATATGGGGAAAGACTCCTAAATTTAAACTGCCCATACAAAAGGAA
ACATGGGAAACATGGTGGACAGAGTATTGGCAAGCCACCTGGATTCCTGAGTGGGAGTTT
GTTAATACCCCTCCCTTAGTGAAATTATGGTACCAGTTAGAGAAAGAACCCATAGTAGGA
GCAGAAACCTTCTATGTAGATGGGGCAGCTAACAGGGAGACTAAATTAGGAAAAGCAGGA
TATGTTACTAATAGAGGAAGACAAAAAGTTGTCACCCTAACTGACACAACAAATCAGAAG
ACTGAGTTACAAGCAATTTATCTAGCTTTGCAGGATTCGGGATTAGAAGTAAACATAGTA
ACAGACTCACAATATGCATTAGGAATCATTCAAGCACAACCAGATCAAAGTGAATCAGAG
TTAGTCAATCAAATAATAGAGCAGTTAATAAAAAAGGAAAAGGTCTATCTGGCATGGGTA
CCAGCACACAAAGGAATTGGAGGAAATGAACAAGTAGATAAATTAGTCAGTGCTGGAATC
AGGAAAGTACTATTTTTAGATGGAATAGATAAGGCCCAAGATGAACATGAGAAATATCAC
AGTAATTGGAGAGCAATGGCTAGTGATTTTAACCTGCCACCTGTAGTAGCAAAAGAAATA
GTAGCCAGCTGTGATAAATGTCAGCTAAAAGGAGAAGCCATGCATGGACAAGTAGACTGT
AGTCCAGGAATATGGCAACTAGATTGTACACATTTAGAAGGAAAAGTTATCCTGGTAGCA
GTTCATGTAGCCAGTGGATATATAGAAGCAGAAGTTATTCCAGCAGAAACAGGGCAGGAA
ACAGCATATTTTCTTTTAAAATTAGCAGGAAGATGGCCAGTAAAAACAATACATACTGAC
AATGGCAGCAATTTCACCGGTGCTACGGTTAGGGCCGCCTGTTGGTGGGCGGGAATCAAG
CAGGAATTTGGAATTCCCTACAATCCCCAAAGTCAAGGAGTAGTAGAATCTATGAATAAA
GAATTAAAGAAAATTATAGGACAGGTAAGAGATCAGGCTGAACATCTTAAGACAGCAGTA
CAAATGGCAGTATTCATCCACAATTTTAAAAGAAAAGGGGGGATTGGGGGGTACAGTGCA
GGGGAAAGAATAGTAGACATAATAGCAACAGACATACAAACTAAAGAATTACAAAAACAA
ATTACAAAAATTCAAAATTTTCGGGTTTATTACAGGGACAGCAGAAATCCACTTTGGAAA
GGACCAGCAAAGCTCCTCTGGAAAGGTGAAGGGGCAGTAGTAATACAAGATAATAGTGAC
ATAAAAGTAGTGCCAAGAAGAAAAGCAAAGATCATTAGGGATTATGGAAAACAGATGGCA
GGTGATGATTGTGTGGCAAGTAGACAGGATGAGGATTAG
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
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
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
process
DNA replication
process
metabolism
process
DNA metabolism
process
cellular metabolism
process
RNA-dependent DNA replication
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/guidelines3/drugbank_small.nt
The resource does not appear as an object