Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02841"
Predicate | Value (sorted: default) |
---|---|
rdfs:label |
"[(2-Ethoxy-1-Naphthoyl)Amino]Methylboronic Acid"
|
rdf:type | |
drugbank:description |
"
experimental
This compound belongs to the naphthalenecarboxamides. These are polycyclic compounds structurally characterized by a naphthalene moiety bearing at least on carboxamide group.
Naphthalenecarboxamides
Organic Compounds
Benzenoids
Acenes and Derivatives
Naphthalenes
Salicylic Acid and Derivatives
Benzamides
Benzoyl Derivatives
Phenol Ethers
Alkyl Aryl Ethers
Boronic Acids
Secondary Carboxylic Acid Amides
Carboxylic Acids
Polyamines
Enolates
Organoboron Compounds
salicylic acid or derivative
benzamide
benzoyl
phenol ether
alkyl aryl ether
benzene
boronic acid
carboxamide group
boronic acid derivative
secondary carboxylic acid amide
polyamine
ether
carboxylic acid
carboxylic acid derivative
enolate
organic metalloid moeity
amine
organonitrogen compound
organoboron compound
logP
1.45
ALOGPS
logS
-3.5
ALOGPS
Water Solubility
8.15e-02 g/l
ALOGPS
logP
2.21
ChemAxon
IUPAC Name
{[(2-ethoxynaphthalen-1-yl)formamido]methyl}boronic acid
ChemAxon
Traditional IUPAC Name
[(2-ethoxynaphthalen-1-yl)formamido]methylboronic acid
ChemAxon
Molecular Weight
273.092
ChemAxon
Monoisotopic Weight
273.117238471
ChemAxon
SMILES
CCOC1=C(C(=O)NCB(O)O)C2=C(C=CC=C2)C=C1
ChemAxon
Molecular Formula
C14H16BNO4
ChemAxon
InChI
InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)
ChemAxon
InChIKey
InChIKey=VGXJNGVFESCMME-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
78.79
ChemAxon
Refractivity
71.55
ChemAxon
Polarizability
28.87
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
14.35
ChemAxon
pKa (strongest basic)
-1.3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5288987
PubChem Substance
46508531
ChemSpider
4451044
PDB
NBF
BE0002718
Beta-lactamase
Escherichia coli
# 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
Beta-lactamase
Involved in beta-lactamase activity
blaCTX-M-9a
Cytoplasmic
None
9.38
30952.0
Escherichia coli
GenBank Gene Database
AF252621
UniProtKB
Q9L5C8
UniProt Accession
Q9L5C8_ECOLX
Beta-lactamase
Betalactamase CTX-M-9
CTX-M-9 beta-lactamase
>Beta-lactamase CTX-M-9a
MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQ
VLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTM
TLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDP
RDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGS
GDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
>876 bp
ATGGTGACAAAGAGAGTGCAACGGATGATGTTCGCGGCGGCGGCGTGCATTCCGCTGCTG
CTGGGCAGCGCGCCGCTTTATGCGCAGACGAGTGCGGTGCAGCAAAAGCTGGCGGCGCTG
GAGAAAAGCAGCGGAGGGCGGCTGGGCGTCGCGCTCATCGATACCGCAGATAATACGCAG
GTGCTTTATCGCGGTGATGAACGCTTTCCAATGTGCAGTACCAGTAAAGTTATGGCGGCC
GCGGCGGTGCTTAAGCAGAGTGAAACGCAAAAGCAGCTGCTTAATCAGCCTGTCGAGATC
AAGCCTGCCGATCTGGTTAACTACAATCCGATTGCCGAAAAACACGTCAACGGCACAATG
ACGCTGGCAGAGCTGAGCGCGGCCGCGTTGCAGTACAGCGACAATACCGCCATGAACAAA
TTGATTGCCCAGCTCGGTGGCCCGGGAGGCGTGACGGCTTTTGCCCGCGCGATCGGCGAT
GAGACGTTTCGTCTGGATCGCACTGAACCTACGCTGAATACCGCCATTCCCGGCGACCCG
AGAGACACCACCACGCCGCGGGCGATGGCACAGACGTTGCGTCAGCTTACGCTGGGTCAT
GCGCTGGGCGAAACCCAGCGGGCGCAGTTGGTGACGTGGCTCAAAGGCAATACGACCGGC
GCAGCCAGCATTCGGGCCGGCTTACCGACGTCGTGGACTGCAGGTGATAAGACCGGCAGC
GGCGACTACGGCACCACCAATGATATTGCGGTGATCTGGCCGCAGGGTCGTGCGCCGCTG
GTTCTGGTGACCTATTTTACCCAGCCGCAACAGAACGCAGAGAGCCGCCGCGATGTGCTG
GCTTCAGCGGCGAGAATCATCGCCGAAGGGCTGTAA
PF00144
Beta-lactamase
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
function
catalytic activity
function
beta-lactamase activity
function
hydrolase activity
process
beta-lactam antibiotic catabolism
process
response to stimulus
process
response to abiotic stimulus
process
response to chemical stimulus
process
response to drug
process
response to antibiotic
process
physiological process
process
metabolism
process
drug metabolism
process
cellular metabolism
process
antibiotic metabolism
process
antibiotic catabolism
BE0001568
Beta-lactamase TEM
Salmonella typhi
# 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
unknown
Beta-lactamase TEM
Defense mechanisms and antibioitic degradation
TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins
bla
Cytoplasmic
None
5.92
31516.0
Salmonella typhi
GenBank Gene Database
AL513383
GenBank Protein Database
16505919
UniProtKB
P62594
UniProt Accession
BLAT_SALTI
Beta-lactamase TEM precursor
EC 3.5.2.6
Penicillinase
>Beta-lactamase TEM precursor
MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRP
EERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVREL
CSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTM
PAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGS
RGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW
>861 bp
ATGAGTATTCAACATTTTCGTGTCGCCCTTATTCCCTTTTTTGCGGCATTTTGCCTTCCT
GTTTTTGCTCACCCAGAAACGCTGGTGAAAGTAAAAGATGCTGAAGATCAGTTGGGTGCA
CGAGTGGGTTACATCGAACTGGATCTCAACAGCGGTAAGATCCTTGAGAGTTTTCGCCCC
GAAGAACGTTTTCCAATGATGAGCACTTTTAAAGTTCTGCTATGTGGTGCGGTATTATCC
CGTGTTGACGCCGGGCAAGAGCAACTCGGTCGCCGCATACACTATTCTCAGAATGACTTG
GTTGAGTACTCACCAGTCACAGAAAAGCATCTTACGGATGGCATGACAGTAAGAGAATTA
TGCAGTGCTGCCATAACCATGAGTGATAACACTGCGGCCAACTTACTTCTGACAACGATC
GGAGGACCGAAGGAGCTAACCGCTTTTTTGCACAACATGGGGGATCATGTAACTCGCCTT
GATCGTTGGGAACCGGAGCTGAATGAAGCCATACCAAACGACGAGCGTGACACCACGATG
CCTGCAGCAATGGCAACAACGTTGCGCAAACTATTAACTGGCGAACTACTTACTCTAGCT
TCCCGGCAACAATTAATAGACTGGATGGAGGCGGATAAAGTTGCAGGACCACTTCTGCGC
TCGGCCCTTCCGGCTGGCTGGTTTATTGCTGATAAATCTGGAGCCGGTGAGCGTGGGTCT
CGCGGTATCATTGCAGCACTGGGGCCAGATGGTAAGCCCTCCCGTATCGTAGTTATCTAC
ACGACGGGGAGTCAGGCAACTATGGATGAACGAAATAGACAGATCGCTGAGATAGGTGCC
TCACTGATTAAGCATTGGTAA
PF00144
Beta-lactamase
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
function
catalytic activity
function
beta-lactamase activity
function
hydrolase activity
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
process
response to antibiotic
process
physiological process
process
metabolism
process
drug metabolism
process
cellular metabolism
process
antibiotic metabolism
process
antibiotic catabolism
process
beta-lactam antibiotic catabolism
process
response to stimulus
process
response to abiotic stimulus
process
response to chemical stimulus
process
response to drug
BE0003894
Beta-lactamase TEM
Escherichia coli
# 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
Beta-lactamase TEM
Defense mechanisms
TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins. TEM-3 and TEM-4 are capable of hydrolyzing cefotaxime and ceftazidime. TEM-5 is capable of hydrolyzing ceftazidime. TEM-6 is capable of hydrolyzing ceftazidime and aztreonam. TEM-8/CAZ-2, TEM-16/CAZ-7 and TEM-24/CAZ-6 are markedly active against ceftazidime. IRT-4 shows resistance to beta- lactamase inhibitors
bla
Cytoplasmic
None
5.92
31514.9
Escherichia coli
GeneCards
bla
GenBank Gene Database
J01749
GenBank Protein Database
208959
UniProtKB
P62593
UniProt Accession
BLAT_ECOLX
IRT-4
Penicillinase
TEM-1
TEM-16/CAZ-7
TEM-2
TEM-24/CAZ-6
TEM-3
TEM-4
TEM-5
TEM-6
TEM-8/CAZ-2
>Beta-lactamase TEM
MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRP
EERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVREL
CSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTM
PAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGS
RGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW
>1191 bp
ATGAAATCTAACAATGCGCTCATCGTCATCCTCGGCACCGTCACCCTGGATGCTGTAGGC
ATAGGCTTGGTTATGCCGGTACTGCCGGGCCTCTTGCGGGATATCGTCCATTCCGACAGC
ATCGCCAGTCACTATGGCGTGCTGCTAGCGCTATATGCGTTGATGCAATTTCTATGCGCA
CCCGTTCTCGGAGCACTGTCCGACCGCTTTGGCCGCCGCCCAGTCCTGCTCGCTTCGCTA
CTTGGAGCCACTATCGACTACGCGATCATGGCGACCACACCCGTCCTGTGGATCCTCTAC
GCCGGACGCATCGTGGCCGGCATCACCGGCGCCACAGGTGCGGTTGCTGGCGCCTATATC
GCCGACATCACCGATGGGGAAGATCGGGCTCGCCACTTCGGGCTCATGAGCGCTTGTTTC
GGCGTGGGTATGGTGGCAGGCCCCGTGGCCGGGGGACTGTTGGGCGCCATCTCCTTGCAT
GCACCATTCCTTGCGGCGGCGGTGCTCAACGGCCTCAACCTACTACTGGGCTGCTTCCTA
ATGCAGGAGTCGCATAAGGGAGAGCGTCGACCGATGCCCTTGAGAGCCTTCAACCCAGTC
AGCTCCTTCCGGTGGGCGCGGGGCATGACTATCGTCGCCGCACTTATGACTGTCTTCTTT
ATCATGCAACTCGTAGGACAGGTGCCGGCAGCGCTCTGGGTCATTTTCGGCGAGGACCGC
TTTCGCTGGAGCGCGACGATGATCGGCCTGTCGCTTGCGGTATTCGGAATCTTGCACGCC
CTCGCTCAAGCCTTCGTCACTGGTCCCGCCACCAAACGTTTCGGCGAGAAGCAGGCCATT
ATCGCCGGCATGGCGGCCGACGCGCTGGGCTACGTCTTGCTGGCGTTCGCGACGCGAGGC
TGGATGGCCTTCCCCATTATGATTCTTCTCGCTTCCGGCGGCATCGGGATGCCCGCGTTG
CAGGCCATGCTGTCCAGGCAGGTAGATGACGACCATCAGGGACAGCTTCAAGGATCGCTC
GCGGCTCTTACCAGCCTAACTTCGATCACTGGACCGCTGATCGTCACGGCGATTTATGCC
GCCTCGGCGAGCACATGGAACGGGTTGGCATGGATTGTAGGCGCCGCCCTATACCTTGTC
TGCCTCCCCGCGTTGCGTCGCGGTGCATGGAGCCGGGCCACCTCGACCTGA
PF00144
Beta-lactamase
function
beta-lactamase activity
function
hydrolase activity
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
function
catalytic activity
process
metabolism
process
drug metabolism
process
cellular metabolism
process
antibiotic metabolism
process
antibiotic catabolism
process
beta-lactam antibiotic catabolism
process
response to stimulus
process
response to abiotic stimulus
process
response to chemical stimulus
process
response to drug
process
response to antibiotic
process
physiological process
"
|
owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object