Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02642"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"[[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate"
|
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
Benzyloxycarbonyls
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzyloxycarbonyls
Benzylethers
Organic Phosphonic Acids
Carbamic Acids and Derivatives
Ethers
Polyamines
phosphonic acid derivative
phosphonic acid
carbamic acid derivative
polyamine
ether
amine
organonitrogen compound
logP
0.05
ALOGPS
logS
-1.9
ALOGPS
Water Solubility
2.87e+00 g/l
ALOGPS
logP
0.48
ChemAxon
IUPAC Name
({[(benzyloxy)carbonyl]amino}methyl)phosphonic acid
ChemAxon
Traditional IUPAC Name
{[(benzyloxy)carbonyl]amino}methylphosphonic acid
ChemAxon
Molecular Weight
245.169
ChemAxon
Monoisotopic Weight
245.045309011
ChemAxon
SMILES
OP(O)(=O)CNC(=O)OCC1=CC=CC=C1
ChemAxon
Molecular Formula
C9H12NO5P
ChemAxon
InChI
InChI=1S/C9H12NO5P/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)
ChemAxon
InChIKey
InChIKey=WUNKRZNFNIYEPN-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
95.86
ChemAxon
Refractivity
56.18
ChemAxon
Polarizability
22.23
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
1.55
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
1950
PubChem Substance
46506206
ChemSpider
1874
PDB
FOS
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
BE0000302
Beta-lactamase
Staphylococcus aureus
# 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 antibiotic degradation
blaZ
Cytoplasmic
None
10.15
31350.0
Staphylococcus aureus
GenBank Gene Database
X04121
GenBank Protein Database
581568
UniProtKB
P00807
UniProt Accession
BLAC_STAAU
Beta-lactamase precursor
EC 3.5.2.6
Penicillinase
>Beta-lactamase precursor
MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFA
YASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTY
SDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKT
LNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAF
VYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF
>846 bp
TTGAAAAAGTTAATATTTTTAATTGTAATTGCTTTAGTTTTAAGTGCATGTAATTCAAAC
AGTTCACATGCCAAAGAGTTAAATGATTTAGAAAAAAAATATAATGCTCATATTGGTGTT
TATGCTTTAGATACTAAAAGTGGTAAGGAAGTAAAATTTAATTCAGATAAGAGATTTGCC
TATGCTTCAACTTCAAAAGCGATAAATAGTGCTATTTTGTTAGAACAAGTACCTTATAAT
AAGTTAAATAAAAAAGTACATATTAACAAAGATGATATAGTTGCTTATTCTCCTATTTTA
GAAAAATATGTAGGAAAAGATATCACTTTAAAAGCACTTATTGAGGCTTCAATGACATAT
AGTGATAATACAGCAAACAATAAAATTATAAAAGAAATCGGTGGAATCAAAAAAGTTAAA
CAACGTCTAAAAGAACTAGGAGATAAAGTAACAAATCCAGTTAGATATGAGATAGAATTA
AATTACTATTCACCAAAGAGCAAAAAAGATACTTCAACACCTGCTGCCTTCGGTAAGACC
CTTAATAAACTTATCGCCAATGGAAAATTAAGCAAAGAAAACAAAAAATTCTTACTTGAT
TTAATGTTAAATAATAAAAGCGGAGATACTTTAATTAAAGACGGTGTTCCAAAAGACTAT
AAGGTTGCTGATAAAAGTGGTCAAGCAATAACATATGCTTCTAGAAATGATGTTGCTTTT
GTTTATCCTAAGGGCCAATCTGAACCTATTGTTTTAGTCATTTTTACGAATAAAGACAAT
AAAAGTGATAAGCCAAATGATAAGTTGATAAGTGAAACCGCCAAGAGTGTAATGAAGGAA
TTTTAA
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
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object