Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07242"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
Beta Carbolines
Organic Compounds
Heterocyclic Compounds
Indoles and Derivatives
Pyridoindoles
Indolecarboxylic Acids and Derivatives
Indoles
Chlorobenzenes
Aryl Chlorides
Piperidines
N-methylpyrroles
Tertiary Amines
Secondary Carboxylic Acid Amides
Nitriles
Polyamines
Carboxylic Acids
Organochlorides
indole
chlorobenzene
n-methylpyrrole
aryl halide
benzene
substituted pyrrole
n-substituted pyrrole
piperidine
aryl chloride
pyrrole
secondary carboxylic acid amide
carboxamide group
tertiary amine
nitrile
carbonitrile
carboxylic acid derivative
carboxylic acid
polyamine
amine
organohalogen
organonitrogen compound
organochloride
logP
3.06
ALOGPS
logS
-3.5
ALOGPS
Water Solubility
1.07e-01 g/l
ALOGPS
logP
1.93
ChemAxon
IUPAC Name
(1'R)-6',7'-dichloro-1,5'-dimethyl-4'-oxo-1',3',4',5'-tetrahydrospiro[piperidine-4,2'-pyrido[3,4-b]indole]-1'-carbonitrile
ChemAxon
Traditional IUPAC Name
(1'R)-6',7'-dichloro-1,5'-dimethyl-4'-oxo-1',3'-dihydrospiro[piperidine-4,2'-pyrido[3,4-b]indole]-1'-carbonitrile
ChemAxon
Molecular Weight
377.268
ChemAxon
Monoisotopic Weight
376.085766632
ChemAxon
SMILES
[H][C@@]1(C#N)C2=C(N(C)C3=C(Cl)C(Cl)=CC=C23)C(=O)NC11CCN(C)CC1
ChemAxon
Molecular Formula
C18H18Cl2N4O
ChemAxon
InChI
InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1
ChemAxon
InChIKey
InChIKey=XGUIMGJMQKZRGM-LLVKDONJSA-N
ChemAxon
Polar Surface Area (PSA)
61.06
ChemAxon
Refractivity
99.22
ChemAxon
Polarizability
38.62
ChemAxon
Rotatable Bond Count
0
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
11.74
ChemAxon
pKa (strongest basic)
8.35
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
24851688
PubChem Substance
99443713
PDB
7CP
BE0003788
Death-associated protein kinase 3
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
Death-associated protein kinase 3
Involved in ATP binding
Serine/threonine kinase which acts as a positive regulator of apoptosis. Phosphorylates histone H3 on 'Thr-11' at centromeres during mitosis
DAPK3
19p13.3
Nucleus. Cytoplasm (By similarity)
None
6.87
52535.2
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:2676
GeneCards
DAPK3
GenBank Gene Database
AB007144
GenBank Protein Database
2911156
UniProtKB
O43293
UniProt Accession
DAPK3_HUMAN
DAP kinase 3
DAP-like kinase
Dlk
ZIP-kinase
>Death-associated protein kinase 3
MSTFRQEDVEDHYEMGEELGSGQFAIVRKCRQKGTGKEYAAKFIKKRRLSSSRRGVSREE
IEREVNILREIRHPNIITLHDIFENKTDVVLILELVSGGELFDFLAEKESLTEDEATQFL
KQILDGVHYLHSKRIAHFDLKPENIMLLDKNVPNPRIKLIDFGIAHKIEAGNEFKNIFGT
PEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGETKQETLTNISAVNYDFDEEY
FSNTSELAKDFIRRLLVKDPKRRMTIAQSLEHSWIKAIRRRNVRGEDSGRKPERRRLKTT
RLKEYTIKSHSSLPPNNSYADFERFSKVLEEAAAAEEGLRELQRSRRLCHEDVEALAAIY
EEKEAWYREESDSLGQDLRRLRQELLKTEALKRQAQEEAKGALLGTSGLKRRFSRLENRY
EALAKQVASEMRFVQDLVRALEQEKLQGVECGLR
>1365 bp
ATGTCCACGTTCAGGCAGGAGGACGTGGAGGACCATTATGAGATGGGGGAGGAGCTGGGC
AGCGGCCAGTTTGCGATCGTGCGGAAGTGCCGGCAGAAGGGCACGGGCAAGGAGTACGCA
GCCAAGTTCATCAAGAAGCGCCGCCTGTCATCCAGCCGGCGTGGGGTGAGCCGGGAGGAG
ATCGAGCGGGAGGTGAACATCCTGCGGGAGATCCGGCACCCCAACATCATCACCCTGCAC
GACATCTTCGAGAACAAGACGGACGTGGTCCTCATCCTGGAGCTGGTCTCTGGCGGGGAG
CTCTTTGACTTCCTGGCGGAGAAAGAGTCGCTGACGGAGGACGAGGCCACCCAGTTCCTC
AAGCAGATCCTGGACGGCGTTCACTACCTGCACTCTAAGCGCATCGCACACTTTGACCTG
AAGCCGGAAAACATCATGCTGCTGGACAAGAACGTGCCCAACCCACGAATCAAGCTCATC
GACTTCGGCATCGCGCACAAGATCGAGGCGGGGAACGAGTTCAAGAACATCTTCGGCACC
CCGGAGTTTGTGGCCCCAGAGATTGTGAACTATGAGCCGCTGGGCCTGGAGGCGGACATG
TGGAGCATCGGTGTCATCACCTATATCCTCCTGAGCGGTGCATCCCCGTTCCTGGGCGAG
ACCAAGCAGGAGACGCTCACCAACATCTCAGCCGTGAACTACGACTTCGACGAGGAGTAC
TTCAGCAACACCAGCGAGCTGGCCAAGGACTTCATTCGCCGGCTGCTCGTCAAAGATCCC
AAGCGGAGAATGACCATTGCCCAGAGCCTGGAACATTCCTGGATTAAGGCGATCCGGCGG
CGGAACGTGCGTGGTGAGGACAGCGGCCGCAAGCCCGAGCGGCGGCGCCTGAAGACCACG
CGTCTGAAGGAGTACACCATCAAGTCGCACTCCAGCTTGCCGCCCAACAACAGCTACGCC
GACTTCGAGCGCTTCTCCAAGGTGCTGGAGGAGGCGGCGGCCGCCGAGGAGGGCCTGCGC
GAGCTGCAGCGCAGCCGGCGGCTCTGCCACGAGGACGTGGAGGCGCTGGCCGCCATCTAC
GAGGAGAAGGAGGCCTGGTACCGCGAGGAGAGCGACAGCCTGGGCCAGGACCTGCGGAGG
CTACGGCAGGAGCTGCTCAAGACCGAGGCGCTCAAGCGGCAGGCGCAGGAGGAGGCCAAG
GGCGCGCTGCTGGGGACCAGCGGCCTCAAGCGCCGCTTCAGCCGCCTGGAGAACCGCTAC
GAGGCGCTGGCCAAGCAAGTAGCCTCCGAGATGCGCTTCGTGCAGGACCTCGTGCGCGCC
CTGGAGCAGGAGAAGCTGCAGGGCGTGGAGTGCGGGCTGCGCTAG
PF00069
Pkinase
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
protein modification
process
physiological process
process
metabolism
process
macromolecule metabolism
process
biopolymer metabolism
process
protein amino acid phosphorylation
process
biopolymer modification
BE0001277
Serine/threonine-protein kinase pim-1
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 pim-1
Involved in protein kinase activity
Plays a role in signal transduction in blood cells. Contributes to both cell proliferation and survival and thus provide a selective advantage in tumorigenesis. May affect the structure or silencing of chromatin by phosphorylating HP1 gamma/CBX3
PIM1
6p21.2
Isoform 2:Cytoplasm. Nucleus. Isoform 1:Cell membrane
None
7.01
45413.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:8986
GenAtlas
PIM1
GeneCards
PIM1
GenBank Gene Database
M27903
GenBank Protein Database
387022
UniProtKB
P11309
UniProt Accession
PIM1_HUMAN
EC 2.7.11.1
>Proto-oncogene serine/threonine-protein kinase Pim-1
MPHEPHEPLTPPFSALPDPAGAPSRRQSRQRPQLSSDSPSAFRASRSHSRNATRSHSHSH
SPRHSLRHSPGSGSCGSSSGHRPCADILEVGMLLSKINSLAHLRAAPCNDLHATKLAPGK
EKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPME
VVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFW
QVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSP
PEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRW
CLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK
>1215 bp
CTGCCGCACGAGCCCCACGAGCCGCTCACCCCGCCGTTCTCAGCGCTGCCCGACCCCGCT
GGCGCGCCCTCCCGCCGCCAGTCCCGGCAGCGCCCTCAGTTGTCCTCCGACTCGCCCTCG
GCCTTCCGCGCCAGCCGCAGCCACAGCCGCAACGCCACCCGCAGCCACAGCCACAGCCAC
AGCCCCAGGCATAGCCTTCGGCACAGCCCCGGCTCCGGCTCCTGCGGCAGCTCCTCTGGG
CACCGTCCCTGCGCCGACATCCTGGAGGTTGGGATGCTCTTGTCCAAAATCAACTCGCTT
GCCCACCTGCGCGCCGCGCCCTGCAACGACCTGCACGCCACCAAGCTGGCGCCCGGCAAG
GAGAAGGAGCCCCTGGAGTCGCAGTACCAGGTGGGCCCGCTACTGGGCAGCGGCGGCTTC
GGCTCGGTCTACTCAGGCATCCGCGTCTCCGACAACTTGCCGGTGGCCATCAAACACGTG
GAGAAGGACCGGATTTCCGACTGGGGAGAGCTGCCTAATGGCACTCGAGTGCCCATGGAA
GTGGTCCTGCTGAAGAAGGTGAGCTCGGGTTTCTCCGGCGTCATTAGGCTCCTGGACTGG
TTCGAGAGGCCCGACAGTTTCGTCCTGATCCTGGAGAGGNCCGAGCCGGTGCAAGATCTC
TTCGACTTCATCACGGAAAGGGGAGCCCTGCAAGAGGAGCTGGCCCGCAGCTTCTTCTGG
CAGGTGCTGGAGGCCGTGCGGCACTGCCACAACTGCGGGGTGCTCCACCGCGACATCAAG
GACGAAAACATCCTTATCGACCTCAATCGCGGCGAGCTCAAGCTCATCGACTTCGGGTCG
GGGGCGCTGCTCAAGGACACCGTCTACACGGACTTCGATGGGACCCGAGTGTATAGCCCT
CCAGAGTGGATCCGCTACCATCGCTACCATGGCAGGTCGGCGGCAGTCTGGTCCCTGGGG
ATCCTGCTGTATGATATGGTGTGTGGAGATATTCCTTTCGAGCATGACGAAGAGATCATC
AGGGGCCAGGTTTTCTTCAGGCAGAGGGTCTCTTCAGAATGTCAGCATCTCATTAGATGG
TGCTTGGCCCTGAGACCATCAGATAGGCCAACCTTCGAAGAAATCCAGAACCATCCATGG
ATGCAAGATGTTCTCCTGCCCCAGGAAACTGCTGAGATCCACCTCCACAGCCTGTCGCCG
GGGCCCAGCAAATAG
PF00069
Pkinase
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
"
|
| rdfs:label |
"(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object