Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02567"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"PD173955"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Phenylpyridines
Organic Compounds
Heterocyclic Compounds
Pyridines and Derivatives
Phenylpyridines
Pyridopyrimidines
Dichlorobenzenes
Pyridinones
Aryl Chlorides
Pyrimidines and Pyrimidine Derivatives
Polyamines
Secondary Amines
Thioethers
Organochlorides
pyridopyrimidine
1,3-dichlorobenzene
pyridinone
chlorobenzene
aryl chloride
aryl halide
pyrimidine
benzene
polyamine
secondary amine
thioether
organohalogen
amine
organochloride
organonitrogen compound
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
logP
5.09
ALOGPS
logS
-5.9
ALOGPS
Water Solubility
6.16e-04 g/l
ALOGPS
logP
5.76
ChemAxon
IUPAC Name
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
ChemAxon
Traditional IUPAC Name
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7-one
ChemAxon
Molecular Weight
443.349
ChemAxon
Monoisotopic Weight
442.042187258
ChemAxon
SMILES
CSC1=CC=CC(NC2=NC=C3C=C(C(=O)N(C)C3=N2)C2=C(Cl)C=CC=C2Cl)=C1
ChemAxon
Molecular Formula
C21H16Cl2N4OS
ChemAxon
InChI
InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
ChemAxon
InChIKey
InChIKey=VAARYSWULJUGST-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
58.12
ChemAxon
Refractivity
120.63
ChemAxon
Polarizability
45.05
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
12.99
ChemAxon
pKa (strongest basic)
1.51
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
ChEBI
38931
PubChem Compound
447077
PubChem Substance
46504639
ChemSpider
394270
BindingDB
6568
PDB
P17
BE0001902
Tyrosine-protein kinase transforming protein Abl
Abelson murine leukemia virus
# 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
Tyrosine-protein kinase transforming protein Abl
Involved in protein kinase activity
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
ABL
None
9.33
81873.0
Abelson murine leukemia virus
GenBank Gene Database
V01541
UniProtKB
P00521
UniProt Accession
ABL_MLVAB
EC 2.7.10.2
V- abl
>Tyrosine-protein kinase transforming protein Abl
YITPVNSLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSISLRYEGRVYHY
RINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITTLHYPAPKRNKPTIYGVSPNYDK
WEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIK
HPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYL
EKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYN
KFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRA
CWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGKRGTRGGAGSMLQAPELPTKTRT
CRRAAEQKASPPSLTPKLLRRQVTASPSSGLSHKKEATKGSASGMGTPATAEPAPPSNKV
GLSKASSEEMRVRRHKHSSESPGRDKGRLAKLKPAPPPPPACTGKAGKPAQSPSQEAGEA
GGPTKTKCTSLAMDAVNTDPTKAGPPGEGLRKPVPPSVPKPQSTAKPPGTPTSPVSTPST
APAPSPLAGDQQPSSAAFIPLISTRVSLRKTRQPPERIASGTITKGVVLDSTEALCLAIS
RNSEQMASHSAVLEAGKNLYTFCVSYVDSIQQMRNKFAFREAINKLESNLRELQICPATA
SSGPAATQDFSKLLSSVKEISDIVRR
PF07714
Pkinase_Tyr
PF00017
SH2
PF08919
F_actin_bind
function
transferase activity, transferring phosphorus-containing groups
function
kinase activity
function
nucleotide binding
function
protein kinase activity
function
purine nucleotide binding
function
adenyl nucleotide binding
function
binding
function
transferase activity
function
catalytic activity
function
protein-tyrosine kinase activity
function
ATP binding
process
biopolymer modification
process
protein modification
process
intracellular signaling cascade
process
protein amino acid phosphorylation
process
physiological process
process
cellular process
process
cell communication
process
metabolism
process
signal transduction
process
macromolecule metabolism
process
biopolymer metabolism
"
|
| 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