Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03129"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the dioxaborolanes. These are compounds containing a five-member saturated aliphatic heterocycle made up of two oxygen atoms, a boron atom, and three carbon atoms.
Dioxaborolanes
Organic Compounds
Heterocyclic Compounds
Dioxaborolanes
Guanidines
Polyamines
Amidines
Organic Oxoanionic Compounds
organic borate
guanidine
amidine
polyamine
amine
organonitrogen compound
logP
-0.75
ALOGPS
logS
-0.78
ALOGPS
Water Solubility
3.73e+01 g/l
ALOGPS
logP
0.99
ChemAxon
IUPAC Name
[amino({[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino})methylidene]azanium
ChemAxon
Traditional IUPAC Name
[amino({[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino})methylidene]azanium
ChemAxon
Molecular Weight
188.013
ChemAxon
Monoisotopic Weight
188.120646827
ChemAxon
SMILES
NC(=[NH2+])NCCCOB1OCCO1
ChemAxon
Molecular Formula
C6H15BN3O3
ChemAxon
InChI
InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)/p+1
ChemAxon
InChIKey
InChIKey=QHANCKHXGBJANE-UHFFFAOYSA-O
ChemAxon
Polar Surface Area (PSA)
91.33
ChemAxon
Refractivity
53.5
ChemAxon
Polarizability
20.57
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest basic)
12.17
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5289336
PubChem Substance
46506340
ChemSpider
4451326
PDB
SBP
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
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
function
catalytic activity
function
hydrolase activity
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
process
metabolism
process
macromolecule metabolism
"
|
| rdf:type | |
| owl:sameAs | |
| rdfs:label |
"[3-(1,3,2-Dioxaborolan-2-Yloxy)Propyl]Guanidine"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object