Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06892"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
Iodobenzenes
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Halobenzenes
Fluorobenzenes
Aryl Iodides
Aryl Fluorides
Azomethines
Primary Alcohols
Polyamines
Carboxylic Acid Amides
Enolates
Organofluorides
Organoiodides
Alkyl Fluorides
aryl fluoride
aryl halide
aryl iodide
azomethine
carboxamide group
primary alcohol
enolate
polyamine
carboxylic acid derivative
organoiodide
organohalogen
organofluoride
amine
alcohol
organonitrogen compound
alkyl halide
alkyl fluoride
logP
2.71
ALOGPS
logS
-4.5
ALOGPS
Water Solubility
1.56e-02 g/l
ALOGPS
logP
2.77
ChemAxon
IUPAC Name
(5S,6Z)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
ChemAxon
Traditional IUPAC Name
(5S,6Z)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
ChemAxon
Molecular Weight
452.1671
ChemAxon
Monoisotopic Weight
451.984470295
ChemAxon
SMILES
[H][C@@]1(F)C(F)=CC=C(C(=O)NOCCO)\C1=N\C1=C(F)C=C(I)C=C1
ChemAxon
Molecular Formula
C15H12F3IN2O3
ChemAxon
InChI
InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,13,22H,5-6H2,(H,21,23)/b20-14-/t13-/m1/s1
ChemAxon
InChIKey
InChIKey=BDLJJGJCIWWATJ-OOHURIHSSA-N
ChemAxon
Polar Surface Area (PSA)
70.92
ChemAxon
Refractivity
92.99
ChemAxon
Polarizability
34.91
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
8.13
ChemAxon
pKa (strongest basic)
-2.8
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937033
PubChem Substance
99443363
PDB
1CX
BE0000870
Dual specificity mitogen-activated protein kinase kinase 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
Dual specificity mitogen-activated protein kinase kinase 1
Involved in protein kinase activity
Catalyzes the concomitant phosphorylation of a threonine and a tyrosine residue in a Thr-Glu-Tyr sequence located in MAP kinases. Activates ERK1 and ERK2 MAP kinases
MAP2K1
15q22.1-q22.33
None
6.61
43440.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:6840
GenAtlas
MAP2K1
GeneCards
MAP2K1
GenBank Gene Database
L05624
GenBank Protein Database
188569
UniProtKB
Q02750
UniProt Accession
MP2K1_HUMAN
EC 2.7.12.2
ERK activator kinase 1
MAP kinase kinase 1
MAPK/ERK kinase 1
MAPKK 1
MEK1
>Dual specificity mitogen-activated protein kinase kinase 1
MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRLEAFLTQKQKV
GELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHE
CNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYL
REKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHY
SVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSY
GMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAF
IKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV
>1182 bp
ATGCCCAAGAAGAAGCCGACGCCCATCCAGCTGAACCCGGCCCCCGACGGCTCTGCAGTT
AACGGGACCAGCTCTGCGGAGACCAACTTGGAGGCCTTGCAGAAGAAGCTGGAGGAGCTA
GAGCTTGATGAGCAGCAGCGAAAGCGCCTTGAGGCCTTTCTTACCCAGAAGCAGAAGGTG
GGAGAACTGAAGGATGACGACTTTGAGAAGATCAGTGAGCTGGGGGCTGGCAATGGCGGT
GTGGTGTTCAAGGTCTCCCACAAGCCTTCTGGCCTGGTCATGGCCAGAAAGCTAATTCAT
CTGGAGATCAAACCCGCAATCCGGAACCAGATCATAAGGGAGCTGCAGGTTCTGCATGAG
TGCAACTCTCCGTACATCGTGGGCTTCTATGGTGCGTTCTACAGCGATGGCGAGATCAGT
ATCTGCATGGAGCACATGGATGGAGGTTCTCTGGATCAAGTCCTGAAGAAAGCTGGAAGA
ATTCCTGAACAAATTTTAGGAAAAGTTAGCATTGCTGTAATAAAAGGCCTGACATATCTG
AGGGAGAAGCACAAGATCATGCACAGAGATGTCAAGCCCTCCAACATCCTAGTCAACTCC
CGTGGGGAGATCAAGCTCTGTGACTTTGGGGTCAGCGGGCAGCTCATCGACTCCATGGCC
AACTCCTTCGTGGGCACAAGGTCCTACATGTCGCCAGAAAGACTCCAGGGGACTCATTAC
TCTGTGCAGTCAGACATCTGGAGCATGGGACTGTCTCTGGTAGAGATGGCGGTTGGGAGG
TATCCCATCCCTCCTCCAGATGCCAAGGAGCTGGAGCTGATGTTTGGGTGCCAGGTGGAA
GGAGATGCGGCTGAGACCCCACCCAGGCCAAGGACCCCCGGGAGGCCCCTTAGCTCATAC
GGAATGGACAGCCGACCTCCCATGGCAATTTTTGAGTTGTTGGATTACATAGTCAACGAG
CCTCCTCCAAAACTGCCCAGTGGAGTGTTCAGTCTGGAATTTCAAGATTTTGTGAATAAA
TGCTTAATAAAAAACCCCGCAGAGAGAGCAGATTTGAAGCAACTCATGGTTCATGCTTTT
ATCAAGAGATCTGATGCTGAGGAAGTGGATTTTGCAGGTTGGCTCTGCTCCACCATCGGC
CTTAACCAGCCCAGCACACCAACCCATGCTGCTGGCGTCTAA
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
"
|
| rdf:type | |
| rdfs:label |
"(5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object