Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04328"

PredicateValue (sorted: default)
rdfs:label
"Shikimate-3-Phosphate"
rdf:type
drugbank:drugs
drugbank:description
" experimental This compound belongs to the organophosphate esters. These are organic compounds containing phosphoric acid ester functional group. Organophosphate Esters Organic Compounds Organophosphorus Compounds Organic Phosphoric Acids and Derivatives Organophosphate Esters Organic Phosphoric Acids Secondary Alcohols 1,2-Diols Enolates Carboxylic Acids Polyamines 1,2-diol secondary alcohol enolate carboxylic acid derivative carboxylic acid polyamine alcohol logP -2.1 ALOGPS logS -1.1 ALOGPS Water Solubility 2.10e+01 g/l ALOGPS logP -1.8 ChemAxon IUPAC Name (3S,4R,5S)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid ChemAxon Traditional IUPAC Name shikimate-3-phosphate ChemAxon Molecular Weight 254.1312 ChemAxon Monoisotopic Weight 254.01915384 ChemAxon SMILES O[C@H]1CC(=C[C@H](OP(O)(O)=O)[C@@H]1O)C(O)=O ChemAxon Molecular Formula C7H11O8P ChemAxon InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m0/s1 ChemAxon InChIKey InChIKey=QYOJSKGCWNAKGW-HCWXCVPCSA-N ChemAxon Polar Surface Area (PSA) 144.52 ChemAxon Refractivity 49.83 ChemAxon Polarizability 20.47 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.32 ChemAxon pKa (strongest basic) -3.2 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 17052 PubChem Compound 46936949 PubChem Substance 46504914 KEGG Compound C03175 ChemSpider 1064 PDB S3P BE0001381 3-phosphoshikimate 1-carboxyvinyltransferase Escherichia coli (strain K12) # 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 3-phosphoshikimate 1-carboxyvinyltransferase Amino acid transport and metabolism Phosphoenolpyruvate + 3-phosphoshikimate = phosphate + 5-O-(1-carboxyvinyl)-3-phosphoshikimate aroA Cytoplasm (Probable) None 5.27 46096.0 Escherichia coli (strain K12) GenBank Gene Database X00557 GenBank Protein Database 40966 UniProtKB P0A6D3 UniProt Accession AROA_ECOLI 5- enolpyruvylshikimate-3-phosphate synthase EC 2.5.1.19 EPSP synthase EPSPS >3-phosphoshikimate 1-carboxyvinyltransferase MESLTLQPIARVDGTINLPGSKSVSNRALLLAALAHGKTVLTNLLDSDDVRHMLNALTAL GVSYTLSADRTRCEIIGNGGPLHAEGALELFLGNAGTAMRPLAAALCLGSNDIVLTGEPR MKERPIGHLVDALRLGGAKITYLEQENYPPLRLQGGFTGGNVDVDGSVSSQFLTALLMTA PLAPEDTVIRIKGDLVSKPYIDITLNLMKTFGVEIENQHYQQFVVKGGQSYQSPGTYLVE GDASSASYFLAAAAIKGGTVKVTGIGRNSMQGDIRFADVLEKMGATICWGDDYISCTRGE LNAIDMDMNHIPDAAMTIATAALFAKGTTTLRNIYNWRVKETDRLFAMATELRKVGAEVE EGHDYIRITPPEKLNFAEIATYNDHRMAMCFSLVALSDTPVTILDPKCTAKTFPDYFEQL ARISQAA >1284 bp ATGGAATCCCTGACGTTACAACCCATCGCTCGTGTCGATGGCACTATTAATCTGCCCGGT TCCAAGACCGTTTCTAACCGCGCTTTATTGCTGGCGGCATTAGCACACGGCAAAACAGTA TTAACCAATCTGCTGGATAGCGATGACGTGCGCCATATGCTGAATGCATTAACAGCGTTA GGGGTAAGCTATACGCTTTCAGCCGATCGTACGCGTTGCGAAATTATCGGTAACGGCGGT CCATTACACGCAGAAGGTGCCCTGGAGTTGTTCCTCGGTAACGCCGGAACGGCAATGCGT CCGCTGGCGGCAGCTCTTTGTCTGGGTAGCAATGATATTGTGCTGACCGGTGAGCCGCGT ATGAAAGAACGCCCGATTGGTCATCTGGTGGATGCGCTGCGCCTGGGCGGGGCGAAGATC ACTTACCTGGAACAAGAAAATTATCCGCCGTTGCGTTTACAGGGCGGCTTTACTGGCGGC AACGTTGACGTTGATGGCTCCGTTTCCAGCCAATTCCTCACCGCACTGTTAATGACTGCG CCTCTTGCGCCGGAAGATACGGTGATTCGTATTAAAGGCGATCTGGTTTCTAAACCTTAT ATCGACATCACACTCAATCTGATGAAGACGTTTGGTGTTGAAATTGAAAATCAGCACTAT CAACAATTTGTCGTAAAAGGCGGGCAGTCTTATCAGTCTCCGGGTACTTATTTGGTCGAA GGCGATGCATCTTCGGCTTCTTACTTTCTGGCAGCAGCAGCAATCAAAGGCGGCACTGTA AAAGTGACCGGTATTGGACGTAACAGTATGCAGGGTGATATTCGCTTTGCTGATGTGCTG GAAAAAATGGGCGCGACCATTTGCTGGGGCGATGATTATATTTCCTGCACGCGTGGTGAA CTGAACGCTATTGATATGGATATGAACCATATTCCTGATGCGGCGATGACCATTGCCACG GCGGCGTTATTTGCAAAAGGCACCACCAGGCTGCGCAATATCTATAACTGGCGTGTTAAA GAGACCGATCGCCTGTTTGCGATGGCAACAGAACTGCGTAAAGTCGGCGCGGAAGTGGAA GAGGGGCACGATTACATTCGTATCACTCCTCCGGAAAAACTGAACTTTGCCGAGATCGCG ACATACAATGATCACCGGATGGCGATGTGTTTCTCGCTGGTGGCGTTGTCAGATACACCA GTGACGATTCTTGATCCCAAATGCACGGCCAAAACATTTCCGGATTATTTCGAGCAGCTG GCGCGGATTAGCCAGGCAGCCTGA PF00275 EPSP_synthase function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function 3-phosphoshikimate 1-carboxyvinyltransferase activity function catalytic activity process amino acid and derivative metabolism process amino acid biosynthesis process aromatic amino acid family biosynthesis process physiological process process aromatic amino acid family biosynthesis, shikimate pathway process metabolism process cellular metabolism process amino acid metabolism BE0001759 3-phosphoshikimate 1-carboxyvinyltransferase Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) # 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 3-phosphoshikimate 1-carboxyvinyltransferase Amino acid transport and metabolism Phosphoenolpyruvate + 3-phosphoshikimate = phosphate + 5-O-(1-carboxyvinyl)-3-phosphoshikimate aroA Cytoplasm (Probable) None 6.07 45767.0 Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) GenBank Gene Database AF169483 GenBank Protein Database 5616525 UniProtKB Q9S400 UniProt Accession AROA_STRPN 5- enolpyruvylshikimate-3-phosphate synthase EC 2.5.1.19 EPSP synthase EPSPS >3-phosphoshikimate 1-carboxyvinyltransferase MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGV EIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKR PMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQA KGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWL VAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGT EIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITP TADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDD LESLIHG >1284 bp ATGAAACTAAAAACAAACATTCGCCATTTACATGGTATTATCCGCGTCCCAGGTGACAAG TCTATCAGCCACCGTTCCATTATCTTTGGAAGTTTGGCTGAGGGTGAGACCAAGGTTTAT GATATTCTGCGAGGTGAAGACGTTCTTTCGACCATGCAGGTTTTTCGTGACCTTGGTGTT GAAATTGAGGATAAAGATGGGGTTATTACCGTTCAAGGTGTAGGCATGGCTGGCTTAAAA GCGCCGCAAAATGCCCTTAATATGGGAAATTCTGGCACCTCGATTCGCCTGATTTCAGGT GTCCTTGCTGGTGCAGATTTCGAAGTAGAGATGTTTGGAGATGATAGTCTTTCCAAACGT CCTATGGACCGTGTGACCCTTCCACTGAAAAAAATGGGCGTCAGCATCTCAGGGCAAACT GAACGAGACTTGCCTCCCCTTCGCTTAAAAGGGACGAAAAACCTAAGACCTATTCATTAT GAGTTGCCAATTGCCTCTGCCCAAGTCAAGTCAGCCTTGATGTTTGCAGCCTTACAAGCT AAGGGGGAGTCAGTTATTATCGAAAAAGAGTACACCCGTAATCATACTGAAGATATGTTG CAACAATTTGGTGGTCATTTAAGTGTGGATGGTAAGAAAATCACAGTCCAAGGGCCACAA AAATTGACAGGACAGAAGGTGGTCGTACCAGGAGATATTTCCAGTGCAGCCTTTTGGTTA GTCGCAGGTTTGATTGCTCCAAATTCTCGTCTAGTGCTGCAGAATGTGGGGATAAACGAA ACTCGCACCGGTATTATTGATGTCATTCGTGCCATGGGTGGAAAATTGGAAATAACTGAA ATCGATCCAGTCGCTAAATCTGCAACCTTGATTGTTGAGTCTTCTGACTTGAAAGGAACA GAGATTTGTGGCGCTTTGATTCCACGTTTGATTGATGAATTGCCTATTATTGCCCTACTT GCGACCCAAGCCCAAGGTGTAACAGTTATCAAGGATGCTGAGGAGCTCAAGGTCAAGGAA ACAGACCGTATTCAGGTTGTGGCAGACGCCTTAAATAGTATGGGAGCAGATATTACTCCT ACGGCAGATGGGATGATTATCAAAGGAAAATCAGCTCTTCACGGTGCTAGAGTCAATACG TTTGGTGACCACCGTATCGGCATGATGACAGCTATCGCAGCCCTATTGGTTGCAGATGGA GAGGTGGAGCTTGACCGTGCAGAAGCCATCAATACCAGCTATCCTAGTTTCTTTGATGAT TTGGAGAGCTTGATTCATGGCTAA PF00275 EPSP_synthase function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function 3-phosphoshikimate 1-carboxyvinyltransferase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process amino acid biosynthesis process aromatic amino acid family biosynthesis process physiological process process aromatic amino acid family biosynthesis, shikimate pathway "
owl:sameAs
drug:EXPT02832

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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