Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08553"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Phenylpyrazoles
Organic Compounds
Heterocyclic Compounds
Azoles
Pyrazoles
Indanes
Aminopiperidines
Pyridines and Derivatives
Benzene and Substituted Derivatives
Oximes
Polyamines
Dialkylamines
indane
4-aminopiperidine
benzene
pyridine
piperidine
oxime
secondary aliphatic amine
polyamine
secondary amine
amine
organonitrogen compound
logP
2.39
ALOGPS
logS
-4
ALOGPS
Water Solubility
3.87e-02 g/l
ALOGPS
logP
1.15
ChemAxon
IUPAC Name
N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-inden-1-ylidene]hydroxylamine
ChemAxon
Traditional IUPAC Name
N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)pyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
ChemAxon
Molecular Weight
373.4509
ChemAxon
Monoisotopic Weight
373.190260383
ChemAxon
SMILES
O\N=C1/CCC2=CC(=CC=C12)C1=CN(N=C1C1=CC=NC=C1)C1CCNCC1
ChemAxon
Molecular Formula
C22H23N5O
ChemAxon
InChI
InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+
ChemAxon
InChIKey
InChIKey=KWEFZSZCLBHIEQ-YYADALCUSA-N
ChemAxon
Polar Surface Area (PSA)
75.33
ChemAxon
Refractivity
120.35
ChemAxon
Polarizability
41.93
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
8.37
ChemAxon
pKa (strongest basic)
10.13
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
11653652
PubChem Substance
99445024
ChemSpider
9828390
PDB
SM5
BE0000634
Serine/threonine-protein kinase B-raf
Human
# 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
Serine/threonine-protein kinase B-raf
Involved in protein kinase activity
Involved in the transduction of mitogenic signals from the cell membrane to the nucleus. May play a role in the postsynaptic responses of hippocampal neuron
BRAF
7q34
Cytoplasm
None
7.58
84438.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:1097
GenAtlas
BRAF
GeneCards
BRAF
GenBank Gene Database
M95712
GenBank Protein Database
41387220
UniProtKB
P15056
UniProt Accession
BRAF_HUMAN
EC 2.7.11.1
p94
v-Raf murine sarcoma viral oncogene homolog B1
>B-Raf proto-oncogene serine/threonine-protein kinase
MAALSGGGGGGAEPGQALFNGDMEPEAGAGAGAAASSAADPAIPEEVWNIKQMIKLTQEH
IEALLDKFGGEHNPPSIYLEAYEEYTSKLDALQQREQQLLESLGNGTDFSVSSSASMDTV
TSSSSSSLSVLPSSLSVFQNPTDVARSNPKSPQKPIVRVFLPNKQRTVVPARCGVTVRDS
LKKALMMRGLIPECCAVYRIQDGEKKPIGWDTDISWLTGEELHVEVLENVPLTTHNFVRK
TFFTLAFCDFCRKLLFQGFRCQTCGYKFHQRCSTEVPLMCVNYDQLDLLFVSKFFEHHPI
PQEEASLAETALTSGSSPSAPASDSIGPQILTSPSPSKSIPIPQPFRPADEDHRNQFGQR
DRSSSAPNVHINTIEPVNIDDLIRDQGFRGDGGSTTGLSATPPASLPGSLTNVKALQKSP
GPQRERKSSSSSEDRNRMKTLGRRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDV
AVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHH
LHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATV
KSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNIN
NRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARS
LPKIHRSASEPSLNRAGFQTEDFSLYACASPKTPIQAGGYGAFPVH
>2301 bp
ATGGCGGCGCTGAGCGGTGGCGGTGGTGGCGGCGCGGAGCCGGGCCAGGCTCTGTTCAAC
GGGGACATGGAGCCCGAGGCCGGCGCCGGCGCCGGCGCCGCGGCCTCTTCGGCTGCGGAC
CCTGCCATTCCGGAGGAGGTGTGGAATATCAAACAAATGATTAAGTTGACACAGGAACAT
ATAGAGGCCCTATTGGACAAATTTGGTGGGGAGCATAATCCACCATCAATATATCTGGAG
GCCTATGAAGAATACACCAGCAAGCTAGATGCACTCCAACAAAGAGAACAACAGTTATTG
GAATCTCTGGGGAACGGAACTGATTTTTCTGTTTCTAGCTCTGCATCAATGGATACCGTT
ACATCTTCTTCCTCTTCTAGCCTTTCAGTGCTACCTTCATCTCTTTCAGTTTTTCAAAAT
CCCACAGATGTGGCACGGAGCAACCCCAAGTCACCACAAAAACCTATCGTTAGAGTCTTC
CTGCCCAACAAACAGAGGACAGTGGTACCTGCAAGGTGTGGAGTTACAGTCCGAGACAGT
CTAAAGAAAGCACTGATGATGAGAGGTCTAATCCCAGAGTGCTGTGCTGTTTACAGAATT
CAGGATGGAGAGAAGAAACCAATTGGTTGGGACACTGATATTTCCTGGCTTACTGGAGAA
GAATTGCATGTGGAAGTGTTGGAGAATGTTCCACTTACAACACACAACTTTGTACGAAAA
ACGTTTTTCACCTTAGCATTTTGTGACTTTTGTCGAAAGCTGCTTTTCCAGGGTTTCCGC
TGTCAAACATGTGGTTATAAATTTCACCAGCGTTGTAGTACAGAAGTTCCACTGATGTGT
GTTAATTATGACCAACTTGATTTGCTGTTTGTCTCCAAGTTCTTTGAACACCACCCAATA
CCACAGGAAGAGGCGTCCTTAGCAGAGACTGCCCTAACATCTGGATCATCCCCTTCCGCA
CCCGCCTCGGACTCTATTGGGCCCCAAATTCTCACCAGTCCGTCTCCTTCAAAATCCATT
CCAATTCCACAGCCCTTCCGACCAGCAGATGAAGATCATCGAAATCAATTTGGGCAACGA
GACCGATCCTCATCAGCTCCCAATGTGCATATAAACACAATAGAACCTGTCAATATTGAT
GACTTGATTAGAGACCAAGGATTTCGTGGTGATGGAGGATCAACCACAGGTTTGTCTGCT
ACCCCCCCTGCCTCATTACCTGGCTCACTAACTAACGTGAAAGCCTTACAGAAATCTCCA
GGACCTCAGCGAGAAAGGAAGTCATCTTCATCCTCAGAAGACAGGAATCGAATGAAAACA
CTTGGTAGACGGGACTCGAGTGATGATTGGGAGATTCCTGATGGGCAGATTACAGTGGGA
CAAAGAATTGGATCTGGATCATTTGGAACAGTCTACAAGGGAAAGTGGCATGGTGATGTG
GCAGTGAAAATGTTGAATGTGACAGCACCTACACCTCAGCAGTTACAAGCCTTCAAAAAT
GAAGTAGGAGTACTCAGGAAAACACGACATGTGAATATCCTACTCTTCATGGGCTATTCC
ACAAAGCCACAACTGGCTATTGTTACCCAGTGGTGTGAGGGCTCCAGCTTGTATCACCAT
CTCCATATCATTGAGACCAAATTTGAGATGATCAAACTTATAGATATTGCACGACAGACT
GCACAGGGCATGGATTACTTACACGCCAAGTCAATCATCCACAGAGACCTCAAGAGTAAT
AATATATTTCTTCATGAAGACCTCACAGTAAAAATAGGTGATTTTGGTCTAGCTACAGTG
AAATCTCGATGGAGTGGGTCCCATCAGTTTGAACAGTTGTCTGGATCCATTTTGTGGATG
GCACCAGAAGTCATCAGAATGCAAGATAAAAATCCATACAGCTTTCAGTCAGATGTATAT
GCATTTGGGATTGTTCTGTATGAATTGATGACTGGACAGTTACCTTATTCAAACATCAAC
AACAGGGACCAGATAATTTTTATGGTGGGACGAGGATACCTGTCTCCAGATCTCAGTAAG
GTACGGAGTAACTGTCCAAAAGCCATGAAGAGATTAATGGCAGAGTGCCTCAAAAAGAAA
AGAGATGAGAGACCACTCTTTCCCCAAATTCTCGCCTCTATTGAGCTGCTGGCCCGCTCA
TTGCCAAAAATTCACCGCAGTGCATCAGAACCCTCCTTGAATCGGGCTGGTTTCCAAACA
GAGGATTTTAGTCTATATGCTTGTGCTTCTCCAAAAACACCCATCCAGGCAGGGGGATAT
GGTGCGTTTCCTGTCCACTGA
PF00069
Pkinase
PF00130
C1_1
PF02196
RBD
function
kinase activity
function
nucleotide binding
function
protein kinase activity
function
purine nucleotide binding
function
adenyl nucleotide binding
function
binding
function
transferase activity
function
protein serine/threonine kinase activity
function
signal transducer activity
function
receptor signaling protein activity
function
catalytic activity
function
ATP binding
function
transferase activity, transferring phosphorus-containing groups
process
intracellular signaling cascade
process
protein amino acid phosphorylation
process
physiological process
process
cellular process
process
metabolism
process
cell communication
process
macromolecule metabolism
process
signal transduction
process
biopolymer metabolism
process
biopolymer modification
process
protein modification
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object