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PredicateValue (sorted: none)
owl:sameAs
?:EXPT01473
rdf:type
ns1:drugs
rdfs:label
"[[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate"
ns1: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/guidelines/drugbank_small.nt

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