Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03541"

PredicateValue (sorted: default)
rdfs:label
"10-Propargyl-5,8-Dideazafolic Acid"
rdf:type
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 Quinazolinamines Benzoyl Derivatives Pyrimidones Amino Fatty Acids Dicarboxylic Acids and Derivatives Primary Aromatic Amines Tertiary Amines Secondary Carboxylic Acid Amides Polyols Carboxylic Acids Enolates Polyamines quinazolinamine alpha-amino acid or derivative quinazoline benzoyl pyrimidone primary aromatic amine pyrimidine dicarboxylic acid derivative secondary carboxylic acid amide carboxamide group polyol tertiary amine polyamine carboxylic acid enolate carboxylic acid derivative primary amine amine organonitrogen compound logP 1.22 ALOGPS logS -4.4 ALOGPS Water Solubility 2.04e-02 g/l ALOGPS logP 1.02 ChemAxon IUPAC Name (2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)formamido]pentanedioic acid ChemAxon Traditional IUPAC Name (2S)-2-[(4-{[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)formamido]pentanedioic acid ChemAxon Molecular Weight 477.4693 ChemAxon Monoisotopic Weight 477.164833493 ChemAxon SMILES [H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(CC#C)CC1=CC=C2NC(N)=NC(=O)C2=C1)C(O)=O ChemAxon Molecular Formula C24H23N5O6 ChemAxon InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1 ChemAxon InChIKey InChIKey=LTKHPMDRMUCUEB-IBGZPJMESA-N ChemAxon Polar Surface Area (PSA) 174.42 ChemAxon Refractivity 127.72 ChemAxon Polarizability 48.8 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 3.24 ChemAxon pKa (strongest basic) 1.02 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 443388 PubChem Substance 46508002 ChemSpider 391617 BindingDB 18771 PDB CB3 BE0003128 Thymidylate synthase Pneumocystis carinii unknown Thymidylate synthase Involved in thymidylate synthase activity 5,10-methylenetetrahydrofolate + dUMP = dihydrofolate + dTMP THYA None 6.58 34363.0 Pneumocystis carinii GenBank Gene Database M25415 UniProtKB P13100 UniProt Accession TYSY_PNECA EC 2.1.1.45 TS TSase >Thymidylate synthase MVNAEEQQYLNLVQYIINHGEDRPDRTGTGTLSVFAPSPLKFSLRNKTFPLLTTKRVFIR GVIEELLWFIRGETDSLKLREKNIHIWDANGSREYLDSIGLTKRQEGDLGPIYGFQWRHF GAEYIDCKTNYIGQGVDQLANIIQKIRTSPYDRRLILSAWNPADLEKMALPPCHMFCQFY VHIPSNNHRPELSCQLYQRSCDMGLGVPFNIASYALLTCMIAHVCDLDPGDFIHVMGDCH IYKDHIEALQQQLTRSPRPFPTLSLNRSITDIEDFTLDDFNIQNYHPYETIKMKMSI >894 bp ATGGTAAACGCAGAAGAACAACAATATCTCAACTTAGTACAATATATTATTAACCATGGG GAAGACCGCCCTGATAGGACAGGGACAGGGACTTTATCTGTTTTTGCACCGTCTCCGCTA AAGTTTTCTCTTCGAAATAAAACATTTCCACTCTTAACAACCAAGCGAGTTTTTATACGT GGAGTAATTGAAGAATTGCTTTGGTTTATTCGTGGAGAAACAGATTCTTTAAAACTTAGA GAGAAAAATATTCATATATGGGATGCAAATGGATCACGAGAGTACCTTGACTCAATTGGA TTGACTAAACGCCAGGAAGGTGATCTTGGTCCCATTTATGGGTTTCAATGGAGGCATTTT GGAGCAGAATATATTGATTGCAAAACCAATTATATTGGACAAGGTGTTGATCAATTAGCC AATATTATCCAAAAAATACGAACATCACCATATGATCGTCGACTCATACTTTCAGCATGG AATCCTGCAGATTTAGAAAAAATGGCATTACCTCCGTGCCATATGTTTTGTCAGTTTTAT GTTCATATACCATCGAATAACCACCGACCTGAACTCTCATGTCAATTATACCAACGTTCT TGTGACATGGGGCTAGGTGTTCCCTTTAATATTGCATCGTATGCTCTACTAACATGCATG ATTGCACATGTTTGTGATCTTGATCCAGGTGATTTTATCCATGTCATGGGTGATTGTCAT ATTTATAAGGATCATATTGAAGCACTACAACAACAACTTACACGCTCCCCACGACCTTTT CCCACTCTTTCTTTAAATCGCTCAATCACTGATATTGAAGATTTTACATTAGATGATTTT AATATTCAAAACTATCATCCATATGAAACTATAAAAATGAAAATGTCCATTTGA 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 pyrimidine nucleotide biosynthesis 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 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 # 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 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 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 # 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 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 BE0000220 Ribosyldihydronicotinamide dehydrogenase [quinone] Human # 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 Ribosyldihydronicotinamide dehydrogenase [quinone] Involved in oxidoreductase activity The enzyme apparently serves as a quinone reductase in connection with conjugation reactions of hydroquinones involved in detoxification pathways as well as in biosynthetic processes such as the vitamin K-dependent gamma-carboxylation of glutamate residues in prothrombin synthesis NQO2 6pter-q12 Cytoplasm None 6.24 25822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7856 GenAtlas NQO2 GeneCards NQO2 GenBank Gene Database J02888 GenBank Protein Database 190818 UniProtKB P16083 UniProt Accession NQO2_HUMAN EC 1.10.99.2 NRH dehydrogenase [quinone] 2 NRH:quinone oxidoreductase 2 QR2 Quinone reductase 2 >Ribosyldihydronicotinamide dehydrogenase [quinone] AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLS NPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVL CQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCG FKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ >696 bp ATGGCAGGTAAGAAAGTACTCATTGTCTATGCACACCAGGAACCCAAGTCTTTCAACGGA TCCTTGAAGAATGTGGCTGTAGATGAACTGAGCAGGCAGGGCTGCACCGTCACAGTGTCT GATTTGTATGCCATGAACTTTGAGCCGAGGGCCACAGACAAAGATATCACTGGTACTCTT TCTAATCCTGAGGTTTTCAATTATGGAGTGGAAACCCACGAAGCCTACAAGCAAAGGTCT CTGGCTAGCGACATCACTGATGAGCAGAAAAAGGTTCGGGAGGCTGACCTAGTGATATTT CAGTTCCCGCTGTACTGGTTCAGCGTGCCGGCCATCCTGAAGGGCTGGATGGATAGGGTG CTGTGCCAGGGCTTTGCCTTTGACATCCCAGGATTCTACGATTCCGGTTTGCTCCAGGGT AAACTAGCGCTCCTTTCCGTAACCACGGGAGGCACGGCCGAGATGTACACGAAGACAGGA GTCAATGGAGATTCTCGATACTTCCTGTGGCCACTCCAGCATGGCACATTACACTTCTGT GGATTTAAAGTCCTTGCCCCTCAGATCAGCTTTGCTCCTGAAATTGCATCCGAAGAAGAA AGAAAGGGGATGGTGGCTGCGTGGTCCCAGAGGCTGCAGACCATCTGGAAGGAAGAGCCC ATCCCCTGCACAGCCCACTGGCACTTCGGGCAATAA PF02525 Flavodoxin_2 function oxidoreductase activity function oxidoreductase activity, acting on NADH or NADPH function NAD(P)H dehydrogenase (quinone) activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process BE0000324 Thymidylate synthase Human # 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 Thymidylate synthase Nucleotide transport and metabolism TYMS 18p11.32 None 7.0 35585.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12441 GenAtlas TYMS GeneCards TYMS GenBank Gene Database X02308 GenBank Protein Database 37479 UniProtKB P04818 UniProt Accession TYSY_HUMAN EC 2.1.1.45 TS TSase >Thymidylate synthase PVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGM QARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSL GFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCA WNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHIT GLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGY NPHPTIKMEMAV >942 bp ATGCCTGTGGCCGGCTCGGAGCTGCCGCGCCGGCCCTTGCCCCCCGCCGCACAGGAGCGG GACGCCGAGCCGCGTCCGCCGCACGGGGAGCTGCAGTACCTGGGGCAGATCCAACACATC CTCCGCTGCGGCGTCAGGAAGGACGACCGCACGGGCACCGGCACCCTGTCGGTATTCGGC ATGCAGGCGCGCTACAGCCTGAGAGATGAATTCCCTCTGCTGACAACCAAACGTGTGTTC TGGAAGGGTGTTTTGGAGGAGTTGCTGTGGTTTATCAAGGGATCCACAAATGCTAAAGAG CTGTCTTCCAAGGGAGTGAAAATCTGGGATGCCAATGGATCCCGAGACTTTTTGGACAGC CTGGGATTCTCCACCAGAGAAGAAGGGGACTTGGGCCCAGTTTATGGCTTCCAGTGGAGG CATTTTGGGGCAGAATACAGAGATATGGAATCAGATTATTCAGGACAGGGAGTTGACCAA CTGCAAAGAGTGATTGACACCATCAAAACCAACCCTGACGACAGAAGAATCATCATGTGC GCTTGGAATCCAAGAGATCTTCCTCTGATGGCGCTGCCTCCATGCCATGCCCTCTGCCAG TTCTATGTGGTGAACAGTGAGCTGTCCTGCCAGCTGTACCAGAGATCGGGAGACATGGGC CTCGGTGTGCCTTTCAACATCGCCAGCTACGCCCTGCTCACGTACATGATTGCGCACATC ACGGGCCTGAAGCCAGGTGACTTTATACACACTTTGGGAGATGCACATATTTACCTGAAT CACATCGAGCCACTGAAAATTCAGCTTCAGCGAGAACCCAGACCTTTCCCAAAGCTCAGG ATTCTTCGAAAAGTTGAGAAAATTGATGACTTCAAAGCTGAAGACTTTCAGATTGAAGGG TACAATCCGCATCCAACTATTAAAATGGAAATGGCTGTTTAG 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 pyrimidine nucleotide biosynthesis 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 BE0003983 Putative dehydrogenase/reductase SDR family member 4-like 2 Human # 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 Putative dehydrogenase/reductase SDR family member 4-like 2 DHRS4L1 Human UniProtKB P0CG22 UniProt Accession DR4L1_HUMAN "
owl:sameAs

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