Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08463"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol"
|
| 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
Purines and Purine Derivatives
Aminopyrimidines and Derivatives
N-substituted Imidazoles
Benzene and Substituted Derivatives
1,2-Aminoalcohols
Polyamines
Primary Alcohols
Secondary Amines
purine
imidazopyrimidine
aminopyrimidine
pyrimidine
benzene
n-substituted imidazole
azole
imidazole
1,2-aminoalcohol
primary alcohol
polyamine
secondary amine
amine
alcohol
organonitrogen compound
logP
4.24
ALOGPS
logS
-4.4
ALOGPS
Water Solubility
1.77e-02 g/l
ALOGPS
logP
3.71
ChemAxon
IUPAC Name
(2R)-2-{[9-(propan-2-yl)-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)-9H-purin-2-yl]amino}butan-1-ol
ChemAxon
Traditional IUPAC Name
(2R)-2-{[9-isopropyl-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)purin-2-yl]amino}butan-1-ol
ChemAxon
Molecular Weight
431.5334
ChemAxon
Monoisotopic Weight
431.243358585
ChemAxon
SMILES
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=C(C=C2)C2=CC=CC=N2)=N1
ChemAxon
Molecular Formula
C24H29N7O
ChemAxon
InChI
InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1
ChemAxon
InChIKey
InChIKey=HOCBJBNQIQQQGT-LJQANCHMSA-N
ChemAxon
Polar Surface Area (PSA)
100.78
ChemAxon
Refractivity
128.75
ChemAxon
Polarizability
49.6
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
14.34
ChemAxon
pKa (strongest basic)
5.58
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
10224714
PubChem Substance
99444934
ChemSpider
8400205
PDB
RC8
BE0001072
Cyclin-dependent kinase 2
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
Cyclin-dependent kinase 2
Involved in protein kinase activity
ATP + a protein = ADP + a phosphoprotein
CDK2deltaT
None
9.76
30061.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:1771
GenAtlas
CDK2deltaT
GeneCards
CDK2deltaT
GenBank Gene Database
AB012305
GenBank Protein Database
3551191
UniProtKB
P24941
UniProt Accession
CDK2_HUMAN
EC 2.7.11.22
p33 protein kinase
>Cell division protein kinase 2
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH
PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS
HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY
STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF
PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
>897 bp
ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA
GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG
ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT
CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT
GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT
CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT
CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC
ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC
CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT
TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG
GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG
ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC
CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG
AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC
CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA
PF00069
Pkinase
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
function
catalytic activity
function
transferase activity, transferring phosphorus-containing groups
function
kinase activity
function
protein kinase activity
process
biopolymer metabolism
process
protein amino acid phosphorylation
process
biopolymer modification
process
protein modification
process
physiological process
process
metabolism
process
macromolecule metabolism
BE0003734
Cyclin-A2
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
Cyclin-A2
Involved in protein binding
Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions
CCNA2
4q25-q31
Nucleus. Cytoplasm
None
6.52
48536.3
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:1578
GeneCards
CCNA2
GenBank Gene Database
X51688
GenBank Protein Database
30307
UniProtKB
P20248
UniProt Accession
CCNA2_HUMAN
Cyclin-A
>Cyclin-A2
MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAALAVLKSGNPRG
LAQQQRPKTRRVAPLKDLPVNDEHVTVPPWKANSKQPAFTIHVDEAEKEAQKKPAESQKI
EREDALAFNSAISLPGPRKPLVPLDYPMDGSFESPHTMDMSIVLEDEKPVSVNEVPDYHE
DIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYID
RFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLK
VLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAF
HLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHG
VSLLNPPETLNL
>1299 bp
ATGTTGGGCAACTCTGCGCCGGGGCCTGCGACCCGCGAGGCGGGCTCGGCGCTGCTAGCA
TTGCAGCAGACGGCGCTCCAAGAGGACCAGGAGAATATCAACCCGGAAAAGGCAGCGCCC
GTCCAACAACCGCGGACCCGGGCCGCGCTGGCGGTACTGAAGTCCGGGAACCCGCGGGGT
CTAGCGCAGCAGCAGAGGCCGAAGACGAGACGGGTTGCACCCCTTAAGGATCTTCCTGTA
AATGATGAGCATGTCACCGTTCCTCCTTGGAAAGCAAACAGTAAACAGCCTGCGTTCACC
ATTCATGTGGATGAAGCAGAAAAAGAAGCTCAGAAGAAGCCAGCTGAATCTCAAAAAATA
GAGCGTGAAGATGCCCTGGCTTTTAATTCAGCCATTAGTTTACCTGGACCCAGAAAACCA
TTGGTCCCTCTTGATTATCCAATGGATGGTAGTTTTGAGTCACCACATACTATGGACATG
TCAATTGTATTAGAAGATGAAAAGCCAGTGAGTGTTAATGAAGTACCAGACTACCATGAG
GATATTCACACATACCTTAGGGAAATGGAGGTTAAATGTAAACCTAAAGTGGGTTACATG
AAGAAACAGCCAGACATCACTAACAGTATGAGAGCTATCCTCGTGGACTGGTTAGTTGAA
GTAGGAGAAGAATATAAACTACAGAATGAGACCCTGCATTTGGCTGTGAACTACATTGAT
AGGTTCCTGTCTTCCATGTCAGTGCTGAGAGGAAAACTTCAGCTTGTGGGCACTGCTGCT
ATGCTGTTAGCCTCAAAGTTTGAAGAAATATACCCCCCAGAAGTAGCAGAGTTTGTGTAC
ATTACAGATGATACCTACACCAAGAAACAAGTTCTGAGAATGGAGCATCTAGTTTTGAAA
GTCCTTACTTTTGACTTAGCTGCTCCAACAGTAAATCAGTTTCTTACCCAATACTTTCTG
CATCAGCAGCCTGCAAACTGCAAAGTTGAAAGTTTAGCAATGTTTTTGGGAGAATTAAGT
TTGATAGATGCTGACCCATACCTCAAGTATTTGCCATCAGTTATTGCTGGAGCTGCCTTT
CATTTAGCACTCTACACAGTCACGGGACAAAGCTGGCCTGAATCATTAATACGAAAGACT
GGATATACCCTGGAAAGTCTTAAGCCTTGTCTCATGGACCTTCACCAGACCTACCTCAAA
GCACCACAGCATGCACAACAGTCAATAAGAGAAAAGTACAAAAATTCAAAGTATCATGGT
GTTTCTCTCCTCAACCCACCAGAGACACTAAATCTGTAA
PF02984
Cyclin_C
PF00134
Cyclin_N
component
intracellular membrane-bound organelle
component
nucleus
component
organelle
component
membrane-bound organelle
process
regulation of biological process
process
regulation of physiological process
process
regulation of cellular physiological process
process
regulation of cell cycle
process
regulation of progression through cell cycle
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object