Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02301"

PredicateValue (sorted: none)
rdf:type
drugbank:drugs
owl:sameAs
drug:EXPT03070
drugbank:description
" experimental This compound belongs to the hippuric acid derivatives. These are compounds containing an hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. Hippuric Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzamides N-acyl-alpha Amino Acids Pterins and Derivatives Phenylimidazolidines Benzoyl Derivatives Pyrimidones Amino Fatty Acids Dicarboxylic Acids and Derivatives Primary Aromatic Amines Tertiary Amines Secondary Carboxylic Acid Amides Polyols Carboxylic Acids Polyamines Enolates Aminals phenylimidazolidine pteridine alpha-amino acid or derivative benzoyl pyrimidone pyrimidine primary aromatic amine dicarboxylic acid derivative imidazolidine carboxamide group tertiary amine polyol secondary carboxylic acid amide polyamine carboxylic acid derivative aminal carboxylic acid enolate organonitrogen compound primary amine amine logP -0.78 ALOGPS logS -3.1 ALOGPS Water Solubility 3.35e-01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2R)-2-({4-[(6aS)-3-amino-1-oxo-1H,4H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid ChemAxon Traditional IUPAC Name (2R)-2-({4-[(6aS)-3-amino-1-oxo-4H,6aH,7H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid ChemAxon Molecular Weight 455.424 ChemAxon Monoisotopic Weight 455.155331439 ChemAxon SMILES NC1=NC(=O)C2=C(N1)N=C[C@@H]1CN(CN21)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O ChemAxon Molecular Formula C20H21N7O6 ChemAxon InChI InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1 ChemAxon InChIKey InChIKey=BHJAPJNOACHPNI-CHWSQXEVSA-N ChemAxon Polar Surface Area (PSA) 190.02 ChemAxon Refractivity 123.22 ChemAxon Polarizability 44.33 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 12 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 3.24 ChemAxon pKa (strongest basic) 5.19 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 6323520 PubChem Substance 46505084 ChemSpider 2625102 PDB TMF BE0001438 Thymidylate synthase 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 Thymidylate synthase Nucleotide transport and metabolism Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation thyA Cytoplasm None 5.94 30480.0 Escherichia coli (strain K12) GenBank Gene Database J01710 GenBank Protein Database 147987 UniProtKB P0A884 UniProt Accession TYSY_ECOLI EC 2.1.1.45 TS TSase >Thymidylate synthase MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELL WFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLK NDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIAS YALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIF DYRFEDFEIEGYDPHPGIKAPVAI >795 bp ATGAAACAGTATTTAGAACTGATGCAAAAAGTGCTCGACGAAGGCACACAGAAAAACGAC CGTACCGGAACCGGAACGCTTTCCATTTTTGGTCATCAGATGCGTTTTAACCTGCAAGAT GGATTCCCGCTGGTGACAACTAAACGTTGCCACCTGCGTTCCATCATCCATGAACTGCTG TGGTTTCTGCAGGGCGACACTAACATTGCTTATCTACACGAAAACAATGTCACCATCTGG GACGAATGGGCCGATGAAAACGGCGACCTCGGGCCAGTGTATGGTAAACAGTGGCGCGCC TGGCCAACGCCAGATGGTCGTCATATTGACCAGATCACTACGGTACTGAACCAGCTGAAA AACGACCCGGATTCGCGCCGCATTATTGTTTCAGCGTGGAACGTAGGCGAACTGGATAAA ATGGCGCTGGCACCGTGCCATGCATTCTTCCAGTTCTATGTGGCAGACGGCAAACTCTCT TGCCAGCTTTATCAGCGCTCCTGTGACGTCTTCCTCGGCCTGCCGTTCAACATTGCCAGC TACGCGTTATTGGTGCATATGATGGCGCAGCAGTGCGATCTGGAAGTGGGTGATTTTGTC TGGACCGGTGGCGACACGCATCTGTACAGCAACCATATGGATCAAACTCATCTGCAATTA AGCCGCGAACCGCGTCCGCTGCCGAAGTTGATTATCAAACGTAAACCCGAATCCATCTTC GACTACCGTTTCGAAGACTTTGAGATTGAAGGCTACGATCCGCATCCGGGCATTAAAGCG CCGGTGGCTATCTAA PF00303 Thymidylat_synt function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function 5,10-methylenetetrahydrofolate-dependent methyltransferase activity function thymidylate synthase activity function catalytic activity process metabolism process pyrimidine nucleoside monophosphate biosynthesis process cellular metabolism process pyrimidine deoxyribonucleoside monophosphate biosynthesis process dTMP biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process pyrimidine nucleotide metabolism process pyrimidine nucleotide biosynthesis BE0001492 Folylpolyglutamate synthase Lactobacillus casei # 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 Folylpolyglutamate synthase Coenzyme transport and metabolism Conversion of folates to polyglutamate derivatives. It preferes 5,10-methylenetetrahydrofolate, rather than 10- formyltetrahydrofolate as folate substrate fgs None 7.02 46590.0 Lactobacillus casei GenBank Gene Database J05221 GenBank Protein Database 149542 UniProtKB P15925 UniProt Accession FOLC_LACCA EC 6.3.2.17 Folylpoly-gamma-glutamate synthetase FPGS Tetrahydrofolate synthase Tetrahydrofolylpolyglutamate synthase >Folylpolyglutamate synthase MNYTETVAYIHSFPRLAKTGDHRRILTLLHALGNPQQQGRYIHVTGTNGKGSAANAIAHV LEASGLTVGLYTSPFIMRFNERIMIDHEPIPDAALVNAVAFVRAALERLQQQQADFNVTE FEFITALGYWYFRQRQVDVAVIEVGIGGDTDSTNVITPVVSVLTEVALDHQKLLGHTITA IAKHKAGIIKRGIPVVTGNLVPDAAAVVAAKVATTGSQWLRFDRDFSVPKAKLHGWGQRF TYEDQDGRISDLEVPLVGDYQQRNMAIAIQTAKVYAKQTEWPLTPQNIRQGLAASHWPAR LEKISDTPLIVIDGAHNPDGINGLITALKQLFSQPITVIAGILADKDYAAMADRLTAAFS TVYLVPVPGTPRALPEAGYEALHEGRLKDSWQEALAASLNDVPDQPIVITGSLYLASAVR QTLLGGKS >1287 bp ATGAATTACACAGAAACGGTTGCCTACATTCATTCTTTTCCGCGTTTGGCCAAGACCGGT GACCATCGGCGGATTTTAACGTTATTACATGCACTCGGCAATCCGCAGCAACAAGGGCGG TATATTCACGTGACTGGTACTAATGGAAAAGGCTCAGCCGCTAATGCGATTGCACATGTC CTTGAGGCAAGCGGTTTGACAGTCGGGTTATATACCTCGCCGTTTATCATGCGGTTTAAT GAACGGATCATGATTGACCATGAACCGATTCCGGATGCTGCGTTAGTCAATGCGGTTGCG TTTGTCAGGGCTGCACTGGAGCGGCTTCAGCAGCAACAAGCTGATTTTAACGTGACGGAA TTTGAATTCATTACCGCGCTGGGCTATTGGTATTTTCGTCAGCGTCAGGTTGATGTTGCG GTGATTGAAGTCGGTATTGGCGGCGACACGGATTCGACCAATGTCATCACGCCGGTTGTC AGTGTTTTGACCGAGGTTGCTTTAGATCACCAGAAGTTGCTGGGGCATACGATTACGGCG ATTGCCAAGCATAAGGCCGGTATTATCAAACGGGGTATTCCGGTTGTAACCGGTAACTTG GTGCCGGATGCTGCTGCCGTTGTCGCAGCCAAGGTCGCGACAACAGGGAGTCAATGGTTG CGTTTTGACCGCGATTTTTCGGTTCCTAAGGCTAAGCTTCACGGTTGGGGCCAACGGTTT ACTTATGAAGACCAAGATGGACGTATTAGTGATTTGGAGGTGCCGTTGGTTGGCGATTAC CAGCAACGTAATATGGCAATTGCGATTCAAACGGCAAAAGTGTATGCCAAGCAGACAGAA TGGCCTTTGACGCCCCAGAATATTCGCCAAGGGCTTGCTGCCAGTCATTGGCCAGCCCGA CTCGAAAAGATAAGTGATACGCCTTTGATCGTCATTGACGGGGCGCACAATCCGGATGGC ATCAATGGTTTGATTACGGCGCTAAAGCAACTTTTTTCCCAACCCATTACTGTTATTGCC GGCATCTTGGCGGATAAAGACTATGCGGCGATGGCGGATAGGCTGACCGCGGCATTTTCC ACGGTTTATCTGGTTCCGGTGCCGGGGACGCCGCGCGCCTTGCCTGAGGCTGGTTATGAG GCGCTGCACGAAGGTCGGTTAAAGGATTCGTGGCAGGAAGCATTGGCGGCGAGTCTTAAT GATGTGCCGGATCAGCCGATTGTGATCACCGGTTCGCTGTATTTAGCCTCAGCTGTTCGT CAAACTTTATTAGGGGGAAAATCATGA PF02875 Mur_ligase_C PF08245 Mur_ligase_M function catalytic activity function ligase activity, forming carbon-nitrogen bonds function acid-amino acid ligase activity function nucleotide binding function tetrahydrofolylpolyglutamate synthase activity function purine nucleotide binding function adenyl nucleotide binding function ATP binding function ligase activity function binding process folic acid and derivative biosynthesis process metabolism process cellular metabolism process biosynthesis process aromatic compound metabolism process physiological process process folic acid and derivative metabolism BE0001501 Thymidylate synthase Lactobacillus casei # 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 Thymidylate synthase Nucleotide transport and metabolism Provides the sole de novo source of dTMP for DNA biosynthesis thyA Cytoplasm None 6.28 36580.0 Lactobacillus casei GenBank Gene Database M19653 GenBank Protein Database 149601 UniProtKB P00469 UniProt Accession TYSY_LACCA EC 2.1.1.45 TS TSase >Thymidylate synthase MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSE LLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHE EMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRL IVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLV AHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIK LLNYDPYPAIKAPVAV >990 bp ATGTGTCGAGTAGTGAACGGTAAAGGAGCAGAGCAGACAATGTTAGAACAGCCATATCTT GATCTTGCAAAAAAAGTTCTGGATGAAGGCCATTTCAAGCCTGATCGGACCCATACAGGA ACTTACAGTATTTTCGGCCACCAAATGCGTTTCGACCTTAGCAAGGGCTTTCCATTACTG ACGACCAAAAAAGTACCATTCGGCCTTATTAAGAGTGAGTTGTTGTGGTTTTTACACGGT GATACCAACATTCGGTTCTTACTCCAACACAGGAATCACATTTGGGATGAGTGGGCGTTT GAAAAATGGGTGAAGAGTGATGAATATCACGGCCCGGACATGACTGATTTTGGGCATCGC AGCCAAAAGGATCCGGAATTCGCGGCAGTTTATCATGAAGAAATGGCTAAATTCGATGAC CGGGTGCTTCATGATGATGCTTTTGCAGCCAAATATGGTGATCTTGGCTTGGTTTATGGA TCCCAATGGCGGGCCTGGCATACGAGCAAGGGTGACACGATCGACCAGTTGGGGGACGTT ATTGAGCAAATCAAAACGCATCCCTATTCACGACGGCTCATCGTGTCGGCGTGGAATCCG GAAGATGTCCCGACAATGGCGCTACCGCCTTGTCACACGCTCTATCAGTTTTATGTCAAT GATGGCAAGCTGTCTTTGCAGTTGTACCAACGTTCGGCTGACATTTTTCTTGGCGTCCCG TTTAATATCGCGTCCTATGCGTTGTTAACGCATCTGGTCGCGCATGAATGTGGCCTTGAA GTTGGCGAATTCATTCATACATTCGGCGATGCGCATCTTTACGTCAATCATCTTGACCAA ATTAAAGAGCAGCTCAGTCGCACGCCGCGGCCGGCACCGACTTTACAGTTGAATCCGGAT AAACATGATATTTTCGACTTTGACATGAAGGATATTAAGTTGCTTAATTACGATCCTTAT CCGGCCATTAAGGCACCGGTTGCCGTTTAA PF00303 Thymidylat_synt function transferase activity, transferring one-carbon groups function methyltransferase activity function 5,10-methylenetetrahydrofolate-dependent methyltransferase activity function thymidylate synthase activity function catalytic activity function transferase activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process pyrimidine nucleotide metabolism process pyrimidine nucleotide biosynthesis process metabolism process pyrimidine nucleoside monophosphate biosynthesis process cellular metabolism process pyrimidine deoxyribonucleoside monophosphate biosynthesis process dTMP biosynthesis "
rdfs:label
"5,10-Methylene-6-Hydrofolic Acid"

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

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