Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07766"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"(2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}"
|
| drugbank:description |
"
experimental
This compound belongs to the indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
Indolines
Organic Compounds
Heterocyclic Compounds
Indoles and Derivatives
Indolines
Benzene and Substituted Derivatives
Oxime Ethers
1,2-Diols
Secondary Carboxylic Acid Amides
Secondary Alcohols
Enamines
Carboxylic Acids
Polyamines
Primary Alcohols
benzene
oxime ether
1,2-diol
secondary alcohol
carboxamide group
secondary carboxylic acid amide
carboxylic acid derivative
primary alcohol
polyamine
carboxylic acid
enamine
alcohol
organonitrogen compound
logP
1.7
ALOGPS
logS
-3.4
ALOGPS
Water Solubility
1.44e-01 g/l
ALOGPS
logP
0.91
ChemAxon
IUPAC Name
3-[(3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one
ChemAxon
Traditional IUPAC Name
3-[(3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-1H-indol-2-ylidene]-1H-indol-2-one
ChemAxon
Molecular Weight
365.3826
ChemAxon
Monoisotopic Weight
365.137556111
ChemAxon
SMILES
[H][C@](O)(CO)CCO\N=C1\C(\NC2=CC=CC=C\12)=C1\C(=O)NC2=C1C=CC=C2
ChemAxon
Molecular Formula
C20H19N3O4
ChemAxon
InChI
InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1
ChemAxon
InChIKey
InChIKey=RKUMZEVCWKZXFV-YOCZKUTFSA-N
ChemAxon
Polar Surface Area (PSA)
103.18
ChemAxon
Refractivity
104.42
ChemAxon
Polarizability
39.33
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
10.69
ChemAxon
pKa (strongest basic)
6.85
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
24880018
PubChem Substance
99444237
PDB
FEF
BE0004076
Calcium/calmodulin-dependent protein kinase type II subunit alpha
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 alpha
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)
CAMK2A
5q32
Cell junction, synapse, presynaptic cell membrane (By similarity). Cell junction, synapse (By simila
None
7.2
54029.2
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:1460
GeneCards
CAMK2A
GenBank Gene Database
AF145710
GenBank Protein Database
4836793
UniProtKB
Q9UQM7
UniProt Accession
KCC2A_HUMAN
CaM kinase II subunit alpha
CaM-kinase II alpha chain
CaMK-II subunit alpha
>Calcium/calmodulin-dependent protein kinase type II alpha chain
MATITCTRFTEEYQLFEELGKGAFSVVRRCVKVLAGQEYAAKIINTKKLSARDHQKLERE
ARICRLLKHPNIVRLHDSISEEGHHYLIFDLVTGGELFEDIVAREYYSEADASHCIQQIL
EAVLHCHQMGVVHRDLKPENLLLASKLKGAAVKLADFGLAIEVEGEQQAWFGFAGTPGYL
SPEVLRKDPYGKPVDLWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTV
TPEAKDLINKMLTINPSKRITAAEALKHPWISHRSTVASCMHRQETVDCLKKFNARRKLK
GAILTTMLATRNFSGGKSGGNKKSDGVKESSESTNTTIEDEDTKVRKQEIIKVTEQLIEA
ISNGGFESYTKMCDPGMTAFEPEALGNLVEGLDFHRFYFENLWSRNSKPVHTTILNPHIH
LMGDESACIAYIRITQYLDAGGIPRTAQSEETRVWHRRDGKWQIVHFHRSGAPSVLPH
>1437 bp
ATGGCTACCATCACCTGCACCCGCTTCACGGAAGAGTACCAGCTCTTCGAGGAATTGGGC
AAGGGAGCCTTCTCGGTGGTGCGAAGGTGTGTGAAGGTGCTGGCTGGCCAGGAGTATGCT
GCCAAGATCATCAACACAAAGAAGCTGTCAGCCAGAGACCATCAGAAGCTGGAGCGTGAA
GCCCGCATCTGCCGCCTGCTGAAGCACCCCAACATCGTCCGACTACATGACAGCATCTCA
GAGGAGGGACACCACTACCTGATCTTCGACCTGGTCACTGGTGGGGAACTGTTTGAAGAT
ATCGTGGCCCGGGAGTATTACAGTGAGGCGGATGCCAGTCACTGTATCCAGCAGATCCTG
GAGGCTGTGCTGCACTGCCACCAGATGGGGGTGGTGCACCGGGACCTGAAGCCTGAGAAT
CTGTTGCTGGCCTCCAAGCTCAAGGGTGCCGCAGTGAAGCTGGCAGACTTTGGCCTGGCC
ATAGAGGTGGAGGGGGAGCAGCAGGCATGGTTTGGGTTTGCAGGGACTCCTGGATATCTC
TCCCCAGAAGTGCTGCGGAAGGACCCGTACGGGAAGCCTGTGGACCTGTGGGCTTGTGGG
GTCATCCTGTACATCCTGCTGGTTGGGTACCCCCCGTTCTGGGATGAGGACCAGCACCGC
CTGTACCAGCAGATCAAAGCCGGCGCCTATGATTTCCCATCGCCGGAATGGGACACTGTC
ACCCCGGAAGCCAAGGATCTGATCAATAAGATGCTGACCATTAACCCATCCAAACGCATC
ACAGCTGCCGAAGCCCTTAAGCACCCCTGGATCTCGCACCGCTCCACCGTGGCATCCTGC
ATGCACAGACAGGAGACCGTGGACTGCCTGAAGAAGTTCAATGCCAGGAGGAAACTGAAG
GGAGCCATTCTCACCACGATGCTGGCCACCAGGAACTTCTCCGGAGGGAAGAGTGGGGGA
AACAAGAAGAGCGATGGTGTGAAGGAATCCTCAGAGAGCACCAACACCACCATCGAGGAT
GAAGACACCAAAGTGCGGAAACAGGAAATTATAAAAGTGACAGAGCAGCTGATTGAAGCC
ATAAGCAATGGAGGTTTTGAGTCCTACACGAAGATGTGCGACCCTGGCATGACAGCCTTC
GAACCTGAGGCCCTGGGGAACCTGGTTGAGGGCCTGGACTTCCATCGATTCTATTTTGAA
AACCTGTGGTCCCGGAACAGCAAGCCCGTGCACACCACCATCCTGAATCCCCACATCCAC
CTGATGGGCGACGAGTCAGCCTGCATCGCCTACATCCGCATCACGCAGTACCTGGACGCT
GGCGGCATCCCACGCACCGCCCAGTCGGAGGAGACCCGTGTCTGGCACCGCCGGGACGGC
AAATGGCAGATCGTCCACTTCCACAGATCTGGGGCGCCCTCCGTCCTGCCCCATTGA
PF00069
Pkinase
PF08332
CaMKII_AD
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
function
protein serine/threonine kinase activity
process
physiological process
process
metabolism
process
macromolecule metabolism
process
biopolymer metabolism
process
protein amino acid phosphorylation
process
biopolymer modification
process
protein modification
BE0004077
Cyclin-dependent kinase 16
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 16
Involved in ATP binding
May play a role in signal transduction cascades in terminally differentiated cells
CDK16
None
7.71
55715.1
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:8749
GeneCards
PCTK1
GenBank Gene Database
X66363
GenBank Protein Database
36619
UniProtKB
Q00536
UniProt Accession
CDK16_HUMAN
PCTAIRE-motif protein kinase 1
>Serine/threonine-protein kinase PCTAIRE-1
MDRMKKIKRQLSMTLRGGRGIDKTNGAPEQIGLDESGGGGGSDPGEAPTRAAPGELRSAR
GPLSSAPEIVHEDLKMGSDGESDQASATSSDEVQSPVRVRMRNHPPRKISTEDINKRLSL
PADIRLPEGYLEKLTLNSPIFDKPLSRRLRRVSLSEIGFGKLETYIKLDKLGEGTYATVY
KGKSKLTDNLVALKEIRLEHEEGAPCTAIREVSLLKDLKHANIVTLHDIIHTEKSLTLVF
EYLDKDLKQYLDDCGNIINMHNVKLFLFQLLRGLAYCHRQKVLHRDLKPQNLLINERGEL
KLADFGLARAKSIPTKTYSNEVVTLWYRPPDILLGSTDYSTQIDMWGVGCIFYEMATGRP
LFPGSTVEEQLHFIFRILGTPTEETWPGILSNEEFKTYNYPKYRAEALLSHAPRLDSDGA
DLLTKLLQFEGRNRISAEDAMKHPFFLSLGERIHKLPDTTSIFALKEIQLQKEASLRSSS
MPDSGRPAFRVVDTEF
>1491 bp
ATGGATCGGATGAAGAAGATCAAACGGCAGCTGTCAATGACACTCCGAGGTGGCCGAGGC
ATAGACAAGACCAATGGTGCCCCTGAGCAGATAGGCCTGGATGAGAGTGGTGGTGGTGGC
GGCAGTGACCCTGGAGAGGCCCCCACACGTGCTGCTCCTGGGGAACTTCGTTCTGCACGG
GGCCCACTCAGCTCTGCACCAGAGATTGTGCACGAGGACTTGAAGATGGGGTCTGATGGG
GAGAGTGACCAGGCTTCAGCCACGTCCTCGGATGAGGTGCAGTCTCCAGTGAGAGTGCGT
ATGCGCAACCATCCCCCACGCAAGATCTCCACTGAGGACATCAACAAGCGCCTATCACTA
CCAGCTGACATCCGGCTGCCTGAGGGCTACCTGGAGAAGCTGACCCTCAATAGCCCCATC
TTTGACAAGCCCCTCAGCCGCCGCCTCCGTCGTGTCAGCCTATCTGAGATTGGCTTTGGG
AAACTGGAGACCTACATTAAGCTGGACAAACTGGGCGAGGGTACCTATGCCACCGTCTAC
AAAGGCAAAAGCAAGCTCACAGACAACCTTGTGGCACTCAAGGAGATCAGACTGGAACAT
GAAGAGGGGGCACCCTGCACCGCCATCCGGGAAGTGTCCCTGCTCAAGGACCTCAAACAC
GCCAACATCGTTACGCTACATGACATTATCCACACGGAGAAGTCCCTCACCCTTGTCTTT
GAGTACCTGGACAAGGACCTGAAGCAGTACCTGGATGACTGTGGGAACATCATCAACATG
CACAACGTGAAACTGTTCCTGTTCCAGCTGCTCCGTGGCCTGGCCTACTGCCACCGGCAG
AAGGTGCTACACCGAGACCTCAAGCCCCAGAACCTGCTCATCAACGAGAGGGGAGAGCTC
AAGCTGGCTGACTTTGGCCTGGCCCGAGCCAAGTCAATCCCAACAAAGACATACTCCAAT
GAGGTGGTGACACTGTGGTACCGGCCCCCTGACATCCTGCTTGGGTCCACGGACTACTCC
ACTCAGATTGACATGTGGGGTGTGGGCTGCATCTTCTATGAGATGGCCACAGGCCGTCCC
CTCTTTCCGGGCTCCACGGTGGAGGAACAGCTACACTTCATCTTCCGTATCTTAGGAACC
CCAACTGAGGAGACGTGGCCAGGCATCCTGTCCAACGAGGAGTTCAAGACATACAACTAC
CCCAAGTACCGAGCCGAGGCCCTTTTGAGCCACGCACCCCGACTTGATAGCGACGGGGCC
GACCTCCTCACCAAGCTGTTGCAGTTTGAGGGTCGAAATCGGATCTCCGCAGAGGATGCC
ATGAAACATCCATTCTTCCTCAGTCTGGGGGAGCGGATCCACAAACTTCCTGACACTACT
TCCATATTTGCACTAAAGGAGATTCAGCTACAAAAGGAGGCCAGCCTTCGGTCTTCGTCG
ATGCCTGACTCAGGCAGGCCAGCTTTCCGCGTGGTGGACACCGAGTTCTAA
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 modification
process
protein modification
process
physiological process
process
metabolism
process
macromolecule metabolism
process
biopolymer metabolism
process
protein amino acid phosphorylation
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object