Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01963"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
34420-17-2
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
Boronic Acids
Polyamines
Organoboron Compounds
boronic acid derivative
polyamine
organic metalloid moeity
organoboron compound
logP
1.42
ALOGPS
logS
-1.9
ALOGPS
Water Solubility
1.82e+00 g/l
ALOGPS
logP
1.99
ChemAxon
IUPAC Name
(2-phenylethyl)boronic acid
ChemAxon
Traditional IUPAC Name
2-phenylethylboronic acid
ChemAxon
Molecular Weight
149.983
ChemAxon
Monoisotopic Weight
150.085210062
ChemAxon
SMILES
OB(O)CCC1=CC=CC=C1
ChemAxon
Molecular Formula
C8H11BO2
ChemAxon
InChI
InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
ChemAxon
InChIKey
InChIKey=VPRUMANMDWQMNF-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
40.46
ChemAxon
Refractivity
40.21
ChemAxon
Polarizability
16.91
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
2
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
65389
PubChem Substance
46505107
ChemSpider
58857
BindingDB
26142
PDB
PBA
BE0003531
Chymotrypsinogen B
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
Chymotrypsinogen B
Preferential cleavage:Tyr-|-Xaa, Trp-|-Xaa, Phe-|-Xaa, Leu-|-Xaa
CTRB1
16q23-q24.1
Secreted, extracellular space
None
7.17
27870.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:2521
GenAtlas
CTRB1
GeneCards
CTRB1
GenBank Gene Database
BC005385
UniProtKB
P17538
UniProt Accession
CTRB1_HUMAN
Contains: RecName: Chymotrypsin B chain A
Contains: RecName: Chymotrypsin B chain B
Contains: RecName: Chymotrypsin B chain C
>Chymotrypsinogen B
MAFLWLLSCWALLGTTFGCGVPAIHPVLSGLSRIVNGEDAVPGSWPWQVSLQDKTGFHFC
GGSLISEDWVVTAAHCGVRTSDVVVAGEFDQGSDEENIQVLKIAKVFKNPKFSILTVNND
ITLLKLATPARFSQTVSAVCLPSADDDFPAGTLCATTGWGKTKYNANKTPDKLQQAALPL
LSNAECKKSWGRRITDVMICAGASGVSSCMGDSGGPLVCQKDGAWTLVGIVSWGSDTCST
SSPGVYARVTKLIPWVQKILAAN
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
"
|
| owl:sameAs | |
| rdfs:label |
"Phenylethane Boronic Acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object