Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07168"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
Benzyl Cyanides
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzyl Cyanides
Aminopyrimidines and Derivatives
Pyrazoles
Cyclic Alcohols and Derivatives
Polyamines
Nitriles
Secondary Amines
aminopyrimidine
pyrimidine
pyrazole
azole
cyclic alcohol
polyamine
nitrile
carbonitrile
secondary amine
amine
organonitrogen compound
logP
4.03
ALOGPS
logS
-3.8
ALOGPS
Water Solubility
5.65e-02 g/l
ALOGPS
logP
3.49
ChemAxon
IUPAC Name
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
ChemAxon
Traditional IUPAC Name
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
ChemAxon
Molecular Weight
360.4157
ChemAxon
Monoisotopic Weight
360.18109268
ChemAxon
SMILES
CNC1=NC(NC2=CC=C(CC#N)C=C2)=NC(NC2=NNC(=C2)C2CC2)=C1
ChemAxon
Molecular Formula
C19H20N8
ChemAxon
InChI
InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)
ChemAxon
InChIKey
InChIKey=MFMSRHREFZCFSN-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
114.34
ChemAxon
Refractivity
107.09
ChemAxon
Polarizability
40.15
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
12.29
ChemAxon
pKa (strongest basic)
4.47
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
23624249
PubChem Substance
99443639
ChemSpider
22376329
PDB
5CP
BE0003792
Calcium/calmodulin-dependent protein kinase type II subunit beta
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
Calcium/calmodulin-dependent protein kinase type II subunit beta
Involved in ATP binding
CaM-kinase II (CAMK2) is a prominent kinase in the central nervous system that may function in long-term potentiation and neurotransmitter release. Member of the NMDAR signaling complex in excitatory synapses, it may regulate NMDAR-dependent potentiation of the AMPAR and synaptic plasticity (By similarity)
CAMK2B
22q12|7p14.3-p14.1
None
7.93
72726.1
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:1461
GeneCards
CAMK2B
GenBank Gene Database
AF078803
GenBank Protein Database
5326757
UniProtKB
Q13554
UniProt Accession
KCC2B_HUMAN
CaM kinase II subunit beta
CaM-kinase II beta chain
CaMK-II subunit beta
>Calcium/calmodulin-dependent protein kinase type II beta chain
MATTVTCTRFTDEYQLYEDIGKGAFSVVRRCVKLCTGHEYAAKIINTKKLSARDHQKLER
EARICRLLKHSNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQI
LEAVLHCHQMGVVHRDLKPENLLLASKCKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGY
LSPEVLRKEAYGKPVDIWACGVILYILLVGYPPFWDEDQHKLYQQIKAGAYDFPSPEWDT
VTPEAKNLINQMLTINPAKRITAHEALKHPWVCQRSTVASMMHRQETVECLKKFNARRKL
KGAILTTMLATRNFSVGRQTTAPATMSTAASGTTMGLVEQAKSLLNKKADGVKPQTNSTK
NSAAATSPKGTLPPAALEPQTTVIHNPVDGIKESSDSANTTIEDEDAKAPRVPDILSSVR
RGSGARSRGAPACPSPAPFSPLPAPSPRISDILNSVRRGSGTPEAEGPLSAGPPPCLSPA
LLGPLSSPSPRISDILNSVRRGSGTPEAEAPRQWPPPCPSPTIPGPLPTPSRKQEIIKTT
EQLIEAVNNGDFEAYAKICDPGLTSFEPEALGNLVEGMDFHRFYFENLLAKNSKPIHTTI
LNPHVHVIGEDAACIAYIRLTQYIDGQGRPRTSQSEETRVWHRRDGKWQNVHFHCSGAPV
APLQ
>1629 bp
ATGGCCACCACGGTGACCTGCACCCGCTTCACCGACGAGTACCAGCTCTACGAGGATATT
GGCAAGGGGGCTTTCTCTGTGGTCCGACGCTGTGTCAAGCTCTGCACCGGCCATGAGTAT
GCAGCCAAGATCATCAACACCAAGAAGCTGTCAGCCAGAGATCACCAGAAGCTGGAGAGA
GAGGCTCGGATCTGCCGCCTTCTGAAGCATTCCAACATCGTGCGTCTCCACGACAGCATC
TCCGAGGAGGGCTTCCACTACCTGGTCTTCGATCTGGTCACTGGTGGGGAGCTCTTTGAA
GACATTGTGGCGAGAGAGTACTACAGCGAGGCTGATGCCAGTCACTGTATCCAGCAGATC
CTGGAGGCCGTTCTCCATTGTCACCAAATGGGGGTCGTCCACAGAGACCTCAAGCCGGAG
AACCTGCTTCTGGCCAGCAAGTGCAAAGGGGCTGCAGTGAAGCTGGCAGACTTCGGCCTA
GCTATCGAGGTGCAGGGGGACCAGCAGGCATGGTTTGGTTTCGCTGGCACACCAGGCTAC
CTGTCCCCTGAGGTCCTTCGCAAAGAGGCGTATGGCAAGCCTGTGGACATCTGGGCATGT
GGGGTGATCCTGTACATCCTGCTCGTGGGCTACCCACCCTTCTGGGACGAGGACCAGCAC
AAGCTGTACCAGCAGATCAAGGCTGGTGCCTATGACTTCCCGTCCCCTGAGTGGGACACC
GTCACTCCTGAAGCCAAAAACCTCATCAACCAGATGCTGACCATCAACCCTGCCAAGCGC
ATCACAGCCCATGAGGCCCTGAAGCACCCGTGGGTCTGCCAACGCTCCACGGTAGCATCC
ATGATGCACAGACAGGAGACTGTGGAGTGTCTGAAAAAGTTCAATGCCAGGAGAAAGCTC
AAGGGAGCCATCCTCACCACCATGCTGGCCACACGGAATTTCTCAGTGGGCAGACAGACC
ACCGCTCCGGCCACAATGTCCACCGCGGCCTCCGGCACCACCATGGGGCTGGTGGAACAA
GCCAAGAGTTTACTCAACAAGAAAGCAGATGGAGTCAAGCCCCAGACGAATAGCACCAAA
AACAGTGCAGCCGCCACCAGCCCCAAAGGGACGCTTCCTCCTGCCGCCCTGGAGCCTCAA
ACCACCGTCATCCATAACCCAGTGGACGGGATTAAGGAGTCTTCTGACAGTGCCAATACC
ACCATAGAGGATGAAGACGCTAAAGCCCGGAAGCAGGAGATCATTAAGACCACGGAGCAG
CTCATCGAGGCCGTCAACAACGGTGACTTTGAGGCCTACGCGAAAATCTGTGACCCAGGG
CTGACCTCGTTTGAGCCTGAAGCACTGGGCAACCTGGTTGAAGGGATGGACTTCCACAGA
TTCTACTTCGAGAACCTGCTGGCCAAGAACAGCAAGCCGATCCACACGACCATCCTGAAC
CCACACGTGCACGTCATTGGAGAGGATGCCGCCTGCATCGCTTACATCCGGCTCACGCAG
TACATTGACGGGCAGGGCCGGCCCCGCACCAGCCAGTCTGAGGAGACCCGCGTGTGGCAC
CGCCGCGACGGCAAGTGGCAGAACGTGCACTTCCACTGCTCGGGCGCGCCTGTGGCCCCG
CTGCAGTGA
PF00069
Pkinase
PF08332
CaMKII_AD
function
catalytic activity
function
transferase activity, transferring phosphorus-containing groups
function
kinase activity
function
protein kinase activity
function
protein serine/threonine kinase activity
function
nucleotide binding
function
purine nucleotide binding
function
adenyl nucleotide binding
function
binding
function
transferase activity
function
ATP binding
process
metabolism
process
macromolecule metabolism
process
biopolymer metabolism
process
protein amino acid phosphorylation
process
biopolymer modification
process
protein modification
process
physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object