Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03453"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(R)-N-[2-[1-(Aminoiminomethyl)-3-Piperidinyl]-1-Oxoethyl]-4-(Phenylethynyl)-L-Phenylalanine Methylester"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Stilbenes
Organic Compounds
Phenylpropanoids and Polyketides
Stilbenes
Alpha Amino Acid Esters
N-acyl-alpha Amino Acids and Derivatives
Amphetamines and Derivatives
Fatty Acid Esters
Piperidines
Tertiary Amines
Guanidines
Secondary Carboxylic Acid Amides
Carboxylic Acid Esters
Enolates
Carboxylic Acids
Ethers
Amidines
Polyamines
alpha-amino acid or derivative
amphetamine or derivative
fatty acid ester
piperidine
benzene
tertiary amine
secondary carboxylic acid amide
carboxylic acid ester
carboxamide group
guanidine
ether
carboxylic acid derivative
carboxylic acid
polyamine
amidine
enolate
amine
organonitrogen compound
logP
2.74
ALOGPS
logS
-4.7
ALOGPS
Water Solubility
8.58e-03 g/l
ALOGPS
logP
2.63
ChemAxon
IUPAC Name
methyl (2R)-2-{2-[(3S)-1-carbamimidoylpiperidin-3-yl]acetamido}-3-[4-(2-phenylethynyl)phenyl]propanoate
ChemAxon
Traditional IUPAC Name
methyl (2R)-2-{2-[(3S)-1-carbamimidoylpiperidin-3-yl]acetamido}-3-[4-(2-phenylethynyl)phenyl]propanoate
ChemAxon
Molecular Weight
446.5414
ChemAxon
Monoisotopic Weight
446.231790846
ChemAxon
SMILES
COC(=O)[C@@H](CC1=CC=C(C=C1)C#CC1=CC=CC=C1)NC(=O)C[C@@H]1CCCN(C1)C(N)=N
ChemAxon
Molecular Formula
C26H30N4O3
ChemAxon
InChI
InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m0/s1
ChemAxon
InChIKey
InChIKey=MRNGXYMKYHNMLV-XZOQPEGZSA-N
ChemAxon
Polar Surface Area (PSA)
108.51
ChemAxon
Refractivity
133.33
ChemAxon
Polarizability
49.75
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
12.4
ChemAxon
pKa (strongest basic)
11.87
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
10765798
PubChem Substance
46508479
BindingDB
50147974
PDB
FRG
BE0001029
Interleukin-2
Human
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
# 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
Interleukin-2
Involved in interleukin-2 receptor binding
Produced by T-cells in response to antigenic or mitogenic stimulation, this protein is required for T-cell proliferation and other activities crucial to regulation of the immune response. Can stimulate B-cells, monocytes, lymphokine- activated killer cells, natural killer cells, and glioma cells
IL2
4q26-q27
Secreted protein
None
7.95
17628.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:6001
GenAtlas
IL2
GeneCards
IL2
GenBank Gene Database
J00264
GenBank Protein Database
5729676
UniProtKB
P60568
UniProt Accession
IL2_HUMAN
Aldesleukin
IL-2
Interleukin-2 precursor
T-cell growth factor
TCGF
>Interleukin-2 precursor
MYRMQLLSCIALSLALVTNSAPTSSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTRML
TFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSE
TTFMCEYADETATIVEFLNRWITFCQSIISTLT
>462 bp
ATGTACAGGATGCAACTCCTGTCTTGCATTGCACTAAGTCTTGCACTTGTCACAAACAGT
GCACCTACTTCAAGTTCTACAAAGAAAACACAGCTACAACTGGAGCATTTACTGCTGGAT
TTACAGATGATTTTGAATGGAATTAATAATTACAAGAATCCCAAACTCACCAGGATGCTC
ACATTTAAGTTTTACATGCCCAAGAAGGCCACAGAACTGAAACATCTTCAGTGTCTAGAA
GAAGAACTCAAACCTCTGGAGGAAGTGCTAAATTTAGCTCAAAGCAAAAACTTTCACTTA
AGACCCAGGGACTTAATCAGCAATATCAACGTAATAGTTCTGGAACTAAAGGGATCTGAA
ACAACATTCATGTGTGAATATGCTGATGAGACAGCAACCATTGTAGAATTTCTGAACAGA
TGGATTACCTTTTGTCAAAGCATCATCTCAACACTGACTTGA
PF00715
IL2
component
extracellular region
function
growth factor activity
function
receptor binding
function
cytokine activity
function
hematopoietin/interferon-class (D200-domain) cytokine receptor binding
function
interleukin-2 receptor binding
function
signal transducer activity
process
response to stimulus
process
response to biotic stimulus
process
defense response
process
immune response
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object