Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02524"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Spiro(2,4,6-Trinitrobenzene[1,2a]-2o',3o'-Methylene-Adenine-Triphosphate"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the purine ribonucleoside triphosphates. These are purine ribobucleotides with triphosphate group linked to the ribose moiety.
Purine Ribonucleoside Triphosphates
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Organic Pyrophosphates
Purines and Purine Derivatives
Aminopyrimidines and Derivatives
Primary Aromatic Amines
N-substituted Imidazoles
Organophosphate Esters
Organic Phosphoric Acids
Tetrahydrofurans
1,3-Dioxolanes
Oxolanes
Nitro Compounds
Nitronic Acids
Polyamines
Acetals
Organic Oxoazanium Compounds
organic pyrophosphate
purine
imidazopyrimidine
aminopyrimidine
primary aromatic amine
organic phosphate
phosphoric acid ester
pyrimidine
n-substituted imidazole
tetrahydrofuran
azole
imidazole
oxolane
meta-dioxolane
nitronic acid
nitro compound
organic oxoazanium
acetal
polyamine
ether
organonitrogen compound
primary amine
amine
logP
0.16
ALOGPS
logS
-2.4
ALOGPS
Water Solubility
3.22e+00 g/l
ALOGPS
logP
-5.9
ChemAxon
IUPAC Name
O-{[4'-(6-amino-9H-purin-9-yl)-6'-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2,6-dinitro-3'a,4',6',6'a-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,5-dien-4-ylidene]nitroso}oxidanidolate
ChemAxon
Traditional IUPAC Name
O-[4'-(6-aminopurin-9-yl)-6'-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]-2,6-dinitro-3'a,4',6',6'a-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,5-dien-4-ylidenenitroso]oxidanidolate
ChemAxon
Molecular Weight
717.2617
ChemAxon
Monoisotopic Weight
716.974454906
ChemAxon
SMILES
NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C2OC3(OC12)C(=CC(C=C3[N+]([O-])=O)=N([O-])=O)[N+]([O-])=O
ChemAxon
Molecular Formula
C16H16N8O19P3
ChemAxon
InChI
InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37)/q-1
ChemAxon
InChIKey
InChIKey=LQZBDVDATBCNNN-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
400.58
ChemAxon
Refractivity
149.05
ChemAxon
Polarizability
53.94
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
21
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
0.89
ChemAxon
pKa (strongest basic)
5
ChemAxon
Physiological Charge
-4
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Substance
46507848
ChemSpider
3667354
PDB
128
BE0001431
Chemotaxis protein CheA
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
# 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
Chemotaxis protein CheA
Signal transduction mechanisms
Involved in the transmission of sensory signals from the chemoreceptors to the flagellar motors. CheA is autophosphorylated; it can transfer its phosphate group to either cheB or cheY
cheA
Cytoplasm (Potential)
None
4.64
75557.0
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
GenBank Gene Database
U30501
GenBank Protein Database
940146
UniProtKB
Q56310
UniProt Accession
CHEA_THEMA
EC 2.7.13.3
>Chemotaxis protein cheA
MMEEYLGVFVDETKEYLQNLNDTLLELEKNPEDMELINEAFRALHTLKGMAGTMGFSSMA
KLCHTLENILDKARNSEIKITSDLLDKIFAGVDMITRMVDKIVSEGSDDIGENIDVFSDT
IKSFASSGKEKPSEIKNETETKGEEEHKGESTSNEEVVVLPEEVAHVLQEARNKGFKTFY
IKVILKEGTQLKSARIYLVFHKLEELKCEVVRTIPSVEEIEEEKFENEVELFVISPVDLE
KLSEALSSIADIERVIIKEVTAVTEESGAEKRTEKEEKTEKTEEKAERKKVISQTVRVDI
EKLDNLMDLMGELVIARSRILETLKKYNIKELDESLSHLSRITLDLQNVVMKIRMVPISF
VFNRFPRMVRDLAKKMNKEVNFIMRGEDTELDRTFVEEIGEPLLHLLRNAIDHGIEPKEE
RIAKGKPPIGTLILSARHEGNNVVIEVEDDGRGIDKEKIIRKAIEKGLIDESKAATLSDQ
EILNFLFVPGFSTKEKVSEVSGRGVGMDVVKNVVESLNGSISIESEKDKGTKVTIRLPLT
LAIIQALLVKVNNLVYAIPIANIDTILSISKEDIQRVQDRDVIVIRGEVIPVYRLWEVLQ
IEHKEELEEMEAVIVRVGNRKYGIVVDDLLGQDDIVIKSLGKVFSEVKEFSGAAILGDGS
IALIINVSGIV
>2016 bp
ATGATGGAAGAATATCTCGGAGTGTTTGTCGATGAGACAAAAGAATACCTTCAAAATCTG
AACGATACCCTCCTCGAATTGGAGAAAAATCCCGAAGATATGGAACTCATAAACGAAGCG
TTCAGGGCTCTTCATACCCTGAAAGGAATGGCAGGTACAATGGGGTTTTCCAGTATGGCG
AAGCTCTGCCATACCTTAGAAAACATCCTCGATAAAGCCAGAAACAGCGAGATAAAGATA
ACTTCCGATCTCCTCGATAAGATCTTCGCGGGGGTCGATATGATAACCAGAATGGTTGAT
AAGATCGTCTCCGAGGGAAGTGACGACATCGGAGAAAACATAGACGTGTTCTCCGACACC
ATAAAAAGCTTTGCATCATCGGGAAAAGAGAAGCCTTCAGAAATCAAAAATGAAACGGAA
ACAAAGGGTGAGGAAGAACACAAAGGAGAATCAACAAGCAATGAAGAAGTCGTAGTTCTT
CCTGAAGAAGTTGCCCACGTTCTTCAGGAAGCGAGAAACAAGGGTTTCAAAACGTTTTAT
ATTAAAGTGATTCTCAAAGAAGGAACGCAGTTGAAATCCGCCAGGATTTACCTCGTTTTC
CACAAGCTTGAAGAACTGAAGTGTGAAGTTGTGAGAACGATTCCTTCGGTTGAAGAGATA
GAAGAAGAGAAATTCGAAAACGAAGTGGAACTCTTCGTAATCTCCCCTGTGGATCTGGAG
AAACTCTCTGAAGCTCTGTCAAGCATCGCCGATATAGAGAGGGTAATAATAAAAGAAGTA
ACCGCCGTCACCGAAGAATCAGGGGCTGAGAAAAGAACCGAGAAAGAAGAGAAAACTGAA
AAAACTGAGGAAAAGGCCGAAAGAAAAAAGGTTATTTCGCAAACAGTCAGGGTAGATATA
GAGAAACTGGGCAATTTGATGGATTTGATGGGAGAACTGGTCATCGCAAGGAGCAGAATA
CTGGAAACGCTCAAGAAATACAACATAAAAGAACTGGATGAGAGTTTGTCTCATCTCAGC
AGGATCACCTTAGACCTTCAGAATGTTGTGATGAAGATCAGAATGGTTCCCATCTCCTTT
GTTTTCAACAGATTCCCTCGAATGGTGAGAGACCTTGCCAAAAAGATGAACAAAGAAGTG
AATTTCATCATGAGAGGAGAAGACACAGAGCTCGACAGAACGTTCGTTGAAGAAATTGGC
GAACCCCTGCTCCATCTCCTGAGAAACGCCATCGACCACGGTATAGAACCCAAAGAAGAA
CGAATAGCCAAAGGAAAACCCCCCATTGGAACACTCATTCTCTCGGCACGTCACGAGGGA
AACAACGTGGTAATAGAAGTCGAAGATGACGGAAGGGGTATAGACAAGGAAAAGATCATC
AGAAAAGCCATAGAAAAGGGACTCATAGATGAATCAAAGGCCGCTACCCTTTCTGATCAG
GAGATTCTGAACTTCCTCTTCGTTCCGGGATTCTCCACAAAGGAAAAAGTCTCAGAAGTC
TCCGGAAGAGGCGTGGGAATGGATGTCGTGAAAAATGTGGTGGAATCTTTGAATGGTAGC
ATAAGCATAGAAAGCGAGAAAGATAAAGGAACAAAAGTTACGATAAGACTACCGCTCACT
CTGGCCATCATTCAGGCGCTCCTCGTCAAAGTCAACAATCTCGTCTACGCGATTCCGATA
GCGAACATAGACACAATACTCAGCATTTCAAAAGAGGATATTCAAAGAGTTCAGGACAGA
GATGTGATAGTCATAAGAGGAGAAGTGATACCCGTTTACCGTCTGTGGGAAGTGCTTCAA
ATAGAGCACAAAGAAGAACTGGAGGAGATGGAAGCGGTTATTGTGAGGGTAGGAAACAGG
AAGTACGGTATCGTCGTAGACGATCTTCTCGGTCAGGACGATATCGTGATAAAATCTCTT
GGAAAGGTGTTCTCTGAGGTGAAGGAATTCAGCGGAGCAGCTATTCTCGGTGATGGTAGT
ATAGCGCTGATAATCAACGTCTCCGGCATTGTATAA
PF02518
HATPase_c
PF01584
CheW
PF02895
H-kinase_dim
PF01627
Hpt
PF07194
P2
component
cell
component
intracellular
component
cytoplasm
function
nucleotide binding
function
ATP binding
function
purine nucleotide binding
function
transferase activity, transferring phosphorus-containing groups
function
binding
function
adenyl nucleotide binding
function
kinase activity
function
transferase activity
function
protein kinase activity
function
catalytic activity
function
protein histidine kinase activity
function
two-component sensor molecule activity
function
signal transducer activity
process
biopolymer metabolism
process
cellular process
process
response to stimulus
process
biopolymer modification
process
cell communication
process
response to abiotic stimulus
process
protein modification
process
signal transduction
process
response to chemical stimulus
process
phosphorus metabolism
process
phosphate metabolism
process
physiological process
process
phosphorylation
process
locomotion
process
protein amino acid phosphorylation
process
metabolism
process
cell motility
process
cellular metabolism
process
chemotaxis
process
macromolecule metabolism
process
two-component signal transduction system (phosphorelay)
"
|
| 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