Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08229"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.
N-acyl-alpha Amino Acids
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Benzene and Substituted Derivatives
Tertiary Carboxylic Acid Amides
Secondary Alcohols
Tertiary Amines
Carboxylic Acid Hydrazides
Enolates
Carboxylic Acids
Polyamines
Hydrazines and Derivatives
Aldehydes
benzene
tertiary carboxylic acid amide
carboxylic acid hydrazide
tertiary amine
carboxamide group
secondary alcohol
polyamine
enolate
carboxylic acid
organonitrogen compound
hydrazine derivative
amine
alcohol
aldehyde
logP
1.35
ALOGPS
logS
-4.1
ALOGPS
Water Solubility
2.91e-02 g/l
ALOGPS
logP
0.055
ChemAxon
IUPAC Name
2-[(3S)-N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid
ChemAxon
Traditional IUPAC Name
[(3S)-N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid
ChemAxon
Molecular Weight
385.4137
ChemAxon
Monoisotopic Weight
385.163770861
ChemAxon
SMILES
[H][C@](O)(CC(=O)N(N)CC(O)=O)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1
ChemAxon
Molecular Formula
C20H23N3O5
ChemAxon
InChI
InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1
ChemAxon
InChIKey
InChIKey=JGMMFVVACJREFE-KRWDZBQOSA-N
ChemAxon
Polar Surface Area (PSA)
124.17
ChemAxon
Refractivity
103
ChemAxon
Polarizability
38.2
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
3.75
ChemAxon
pKa (strongest basic)
3
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937133
PubChem Substance
99444700
PDB
MY1
BE0001162
Caspase-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
Caspase-3
Involved in caspase activity
Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' bond. Cleaves and activates sterol regulatory element binding proteins (SREBPs) between the basic helix-loop- helix leucine zipper domain and the membrane attachment domain. Cleaves and activates caspase-6, -7 and -9. Involved in the cleavage of huntingtin
CASP3
4q34
Cytoplasm
None
6.51
31608.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:1504
GenAtlas
CASP3
GeneCards
CASP3
GenBank Gene Database
U13737
GenBank Protein Database
561666
UniProtKB
P42574
UniProt Accession
CASP3_HUMAN
Apopain
CASP-3
Caspase-3 precursor
CPP-32
Cysteine protease CPP32
EC 3.4.22.56
SCA-1
SREBP cleavage activity 1
Yama protein
>Caspase-3 precursor
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTG
MTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLS
HGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDD
DMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVN
RKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH
>834 bp
ATGGAGAACACTGAAAACTCAGTGGATTCAAAATCCATTAAAAATTTGGAACCAAAGATC
ATACATGGAAGCGAATCAATGGACTCTGGAATATCCCTGGACAACAGTTATAAAATGGAT
TATCCTGAGATGGGTTTATGTATAATAATTAATAATAAGAATTTTCATAAAAGCACTGGA
ATGACATCTCGGTCTGGTACAGATGTCGATGCAGCAAACCTCAGGGAAACATTCAGAAAC
TTGAAATATGAAGTCAGGAATAAAAATGATCTTACACGTGAAGAAATTGTGGAATTGATG
CGTGATGTTTCTAAAGAAGATCACAGCAAAAGGAGCAGTTTTGTTTGTGTGCTTCTGAGC
CATGGTGAAGAAGGAATAATTTTTGGAACAAATGGACCTGTTGACCTGAAAAAAATAACA
AACTTTTTCAGAGGGGATCGTTGTAGAAGTCTAACTGGAAAACCCAAACTTTTCATTATT
CAGGCCTGCCGTGGTACAGAACTGGACTGTGGCATTGAGACAGACAGTGGTGTTGATGAT
GACATGGCGTGTCATAAAATACCAGTGGATGCCGACTTCTTGTATGCATACTCCACAGCA
CCTGGTTATTATTCTTGGCGAAATTCAAAGGATGGCTCCTGGTTCATCCAGTCGCTTTGT
GCCATGCTGAAACAGTATGCCGACAAGCTTGAATTTATGCACATTCTTACCCGGGTTAAC
CGAAAGGTGGCAACAGAATTTGAGTCCTTTTCCTTTGACGCTACTTTTCATGCAAAGAAA
CAGATTCCATGTATTGTTTCCATGCTCACAAAAGAACTCTATTTTTATCACTAA
PF00656
Peptidase_C14
function
peptidase activity
function
endopeptidase activity
function
cysteine-type endopeptidase activity
function
caspase activity
function
catalytic activity
function
hydrolase activity
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
process
metabolism
process
macromolecule metabolism
"
|
| rdfs:label |
"[N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACETIC ACID"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object