Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04109"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
Benzene and Substituted Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Dioxaborolanes
Polyamines
Carboxamidines
Organic Oxoanionic Compounds
1,3,2-dioxaborolane
organic borate
carboxylic acid amidine
amidine
polyamine
amine
organonitrogen compound
logP
-0.5
ALOGPS
logS
-2.8
ALOGPS
Water Solubility
4.00e-01 g/l
ALOGPS
logP
2.27
ChemAxon
IUPAC Name
[amino({4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl})methylidene]azanium
ChemAxon
Traditional IUPAC Name
[amino({4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl})methylidene]azanium
ChemAxon
Molecular Weight
221.041
ChemAxon
Monoisotopic Weight
221.10974779
ChemAxon
SMILES
NC(=[NH2+])C1=CC=C(COB2OCCO2)C=C1
ChemAxon
Molecular Formula
C10H14BN2O3
ChemAxon
InChI
InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1
ChemAxon
InChIKey
InChIKey=XCLFQXCQQHVLJQ-UHFFFAOYSA-O
ChemAxon
Polar Surface Area (PSA)
79.3
ChemAxon
Refractivity
66.26
ChemAxon
Polarizability
24.28
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest basic)
11.47
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5289339
PubChem Substance
46505423
ChemSpider
4451329
PDB
SBZ
BE0001583
Trypsin-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
Trypsin-3
Involved in protease activity
Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa
PRSS3
9p11.2
Secreted protein
None
7.54
32499.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9486
GenAtlas
PRSS3
GeneCards
PRSS3
GenBank Gene Database
X72781
GenBank Protein Database
6066378
UniProtKB
P35030
UniProt Accession
TRY3_HUMAN
Brain trypsinogen
EC 3.4.21.4
Mesotrypsinogen
Serine protease 3
Serine protease 4
Trypsin III
Trypsin IV
Trypsin-3 precursor
>Trypsin-3 precursor
MCGPDDRCPARWPGPGRAVKCGKGLAAARPGRVERGGAQRGGAGLELHPLLGGRTWRAAR
DADGCEALGTVAVPFDDDDKIVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAH
CYKTRIQVRLGEHNIKVLEGNEQFINAAKIIRHPKYNRDTLDNDIMLIKLSSPAVINARV
STISLPTAPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKASYPGKITNSM
FCVGFLEGGKDSCQRDSGGPVVCNGQLQGVVSWGHGCAWKNRPGVYTKVYNYVDWIKDTI
AANS
>787 bp
GGGCCTGGAGCTGCACCCGCTTCTGGGTGGACGCACTTGGCGAGCGGCGCGGGATGCAGA
CGGCTGCGAGGCGCTGGGCACAGTTGCTGTCCCCTTTGACGATGATGACAAGATTGTTGG
GGGCTACACCTGTGAGGAGAATTCTCTCCCCTACCAGGTGTCCCTGAATTCTGGCTCCCA
CTTCTGCGGTGGCTCCCTCATCAGCGAACAGTGGGTGGTATCAGCAGCTCACTGCTACAA
GACCCGCATCCAGGTGAGACTGGGAGAGCACAACATCAAAGTCCTGGAGGGGAATGAGCA
GTTCATCAATGCGGCCAAGATCATCCGCCACCCTAAATACAACAGGGACACTCTGGACAA
TGACATCATGCTGATCAAACTCTCCTCACCTGCCGTCATCAATGCCCGCGTGTCCACCAT
CTCTCTGCCCACCGCCCCTCCAGCTGCTGGCACTGAGTGCCTCATCTCCGGCTGGGGCAA
CACTCTGAGCTTTGGTGCTGACTACCCAGACGAGCTGAAGTGCCTGGATGCTCCGGTGCT
GACCCAGGCTGAGTGTAAAGCCTCCTACCCTGGAAAGATTACCAACAGCATGTTCTGTGT
GGGCTTCCTTGAGGGAGGCAAGGATTCCTGCCAGCGTGACTCTGGTGGCCCTGTGGTCTG
CAACGGACAGCTCCAAGGAGTTGTCTCCTGGGGCCATGGCTGTGCCTGGAAGAACAGGCC
TGGAGTCTACACCAAGGTCTACAACTATGTGGACTGGATTAAGGACACCATCGCTGCCAA
CAGCTAA
PF00089
Trypsin
function
hydrolase activity
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
function
catalytic activity
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
"
|
| rdfs:label |
"[4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object