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PredicateValue (sorted: none)
rdf:type
ns1:drugs
owl:sameAs
?:EXPT00588
ns1:description
" experimental This compound belongs to the purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Purine Ribonucleoside Diphosphates Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Purine Ribonucleoside 2',5'-Bisphosphates Organic Pyrophosphates Purines and Purine Derivatives Aminopyrimidines and Derivatives Primary Aromatic Amines Organic Phosphoric Acids N-substituted Imidazoles Organophosphate Esters Oxolanes Tetrahydrofurans Secondary Alcohols Ethers Polyamines organic pyrophosphate purine imidazopyrimidine aminopyrimidine pyrimidine phosphoric acid ester primary aromatic amine n-substituted imidazole organic phosphate imidazole azole tetrahydrofuran oxolane secondary alcohol ether polyamine organonitrogen compound primary amine alcohol amine logP -1.1 ALOGPS logS -2 ALOGPS Water Solubility 4.78e+00 g/l ALOGPS logP -6.3 ChemAxon IUPAC Name [({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid ChemAxon Traditional IUPAC Name {[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid ChemAxon Molecular Weight 507.181 ChemAxon Monoisotopic Weight 506.995745159 ChemAxon SMILES NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)OP(O)(O)=O)[C@H](O)[C@H]1OP(O)(O)=O ChemAxon Molecular Formula C10H16N5O13P3 ChemAxon InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7+,10+/m0/s1 ChemAxon InChIKey InChIKey=YPTPYQSAVGGMFN-FCIPNVEPSA-N ChemAxon Polar Surface Area (PSA) 279.13 ChemAxon Refractivity 95.81 ChemAxon Polarizability 38.59 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 14 ChemAxon H Bond Donor Count 7 ChemAxon pKa (strongest acidic) 0.66 ChemAxon pKa (strongest basic) 4.92 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936366 PubChem Substance 46506433 ChemSpider 1747 PDB ATR BE0001445 Shikimate dehydrogenase Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) # 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 Shikimate dehydrogenase Amino acid transport and metabolism Shikimate + NADP(+) = 3-dehydroshikimate + NADPH aroE None 6.12 29760.0 Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) GenBank Gene Database L42023 GenBank Protein Database 1573653 UniProtKB P43876 UniProt Accession AROE_HAEIN EC 1.1.1.25 >Shikimate dehydrogenase MDLYAVWGNPIAQSKSPLIQNKLAAQTHQTMEYIAKLGDLDAFEQQLLAFFEEGAKGCNI TSPFKERAYQLADEYSQRAKLAEACNTLKKLDDGKLYADNTDGIGLVTDLQRLNWLRPNQ HVLILGAGGATKGVLLPLLQAQQNIVLANRTFSKTKELAERFQPYGNIQAVSMDSIPLQT YDLVINATSAGLSGGTASVDAEILKLGSAFYDMQYAKGTDTPFIALCKSLGLTNVSDGFG MLVAQAAHSFHLWRGVMPDFVSVYEQLKKAML >819 bp TCATAACATCGCCTTTTTAAGCTGTTCATAAACCGAGACAAAATCTGGCATTACGCCTCG CCATAAATGGAAAGAATGTGCTGCTTGTGCGACTAACATTCCAAAGCCATCGCTAACATT GGTTAAACCTAAACTTTTGCATAATGCAATAAATGGCGTGTCTGTGCCTTTCGCATATTG CATATCATAAAAAGCCGAGCCCAATTTTAAAATTTCAGCATCAACTGAAGCCGTTCCACC ACTTAATCCAGCGGAAGTTGCATTAATCACCAAATCATAAGTTTGTAGCGGAATCGAATC CATAGAGACAGCTTGAATATTGCCGTAAGGCTGAAATCTTTCAGCTAATTCTTTGGTTTT CGAAAAAGTGCGGTTAGCAAGCACAATGTTTTGTTGAGCTTGTAAAAGTGGCAATAATAC GCCTTTTGTTGCTCCGCCCGCCCCCAAGATTAATACGTGCTGATTTGGACGAAGCCAATT TAAACGTTGTAAATCCGTCACTAAGCCAATCCCATCAGTGTTATCCGCATAAAGTTTTCC ATCATCGAGTTTTTTTAGCGTATTACAGGCTTCCGCCAGTTTTGCTCGTTGGCTATATTC GTCTGCCAGCTGATAAGCGCGTTCTTTAAAAGGCGAAGTAATATTGCAACCTTTCGCACC CTCCTCAAAAAATGCCAAAAGCTGTTGTTCAAAAGCATCAAGATCGCCTAATTTTGCAAT GTATTCCATAGTTTGATGGGTTTGTGCGGCTAACTTATTTTGAATTAACGGCGATTTACT TTGCGCAATCGGATTGCCCCACACAGCATAAAGATCCAT PF01488 Shikimate_DH PF08501 Shikimate_dh_N component cell component intracellular component cytoplasm function oxidoreductase activity function cofactor binding function shikimate 5-dehydrogenase activity function coenzyme binding function NADP binding function binding function catalytic activity function oxidoreductase activity, acting on CH-OH group of donors function oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor process amino acid metabolism process amino acid biosynthesis process amino acid and derivative metabolism process aromatic amino acid family biosynthesis process aromatic amino acid family biosynthesis, shikimate pathway process physiological process process metabolism process cellular metabolism BE0003317 Ribonuclease pancreatic Human # 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 Ribonuclease pancreatic Involved in nucleic acid binding Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single stranded and double stranded RNA RNASE1 14q11.2 Secreted protein None 8.94 17644.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10044 GenAtlas RNASE1 GenBank Gene Database D26129 UniProtKB P07998 UniProt Accession RNAS1_HUMAN EC 3.1.27.5 HP-RNase RIB-1 Ribonuclease pancreatic precursor RNase 1 RNase A RNase UpI-1 >Ribonuclease pancreatic MALEKSLVRLLLLVLILLVLGWVQPSLGKESRAKKFQRQHMDSDSSPSSSSTYCNQMMRR RNMTQGRCKPVNTFVHEPLVDVQNVCFQEKVTCKNGQGNCYKSNSSMHITDCRLTNGSRY PNCAYRTSPKERHIIVACEGSPYVPVHFDASVEDST >471 bp ATGGCTCTGGAGAAGTCTCTTGTCCGGCTCCTTCTGCTTGTCCTGATACTGCTGGTGCTG GGCTGGGTCCAGCCTTCCCTGGGCAAGGAATCCCGGGCCAAGAAATTCCAGCGGCAGCAT ATGGACTCAGACAGTTCCCCCAGCAGCAGCTCCACCTACTGTAACCAAATGATGAGGCGC CGGAATATGACACAGGGGCGGTGCAAACCAGTGAACACCTTTGTGCACGAGCCCCTGGTA GATGTCCAGAATGTCTGTTTCCAGGAAAAGGTCACCTGCAAGAACGGGCAGGGCAACTGC TACAAGAGCAACTCCAGCATGCACATCACAGACTGCCGCCTGACAAACGGCTCCAGGTAC CCCAACTGTGCATACCGGACCAGCCCGAAGGAGAGACACATCATTGTGGCCTGTGAAGGG AGCCCATATGTGCCAGTCCACTTTGATGCTTCTGTGGAGGACTCTACCTAA PF00074 RnaseA function hydrolase activity function nucleic acid binding function hydrolase activity, acting on ester bonds function nuclease activity function endonuclease activity function endoribonuclease activity function endoribonuclease activity, producing 3'-phosphomonoesters function pancreatic ribonuclease activity function binding function catalytic activity BE0002010 Dihydrofolate reductase 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 Dihydrofolate reductase Coenzyme transport and metabolism 5,6,7,8-tetrahydrofolate + NADP(+) = 7,8- dihydrofolate + NADPH folA None 4.61 18000.0 Escherichia coli (strain K12) GenBank Gene Database J01609 GenBank Protein Database 146006 UniProtKB P0ABQ4 UniProt Accession DYR_ECOLI EC 1.5.1.3 >Dihydrofolate reductase MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNI ILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVE GDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR >480 bp ATGATCAGTCTGATTGCGGCGTTAGCGGTAGATCGCGTTATCGGCATGGAAAACGCCATG CCGTGGAACCTGCCTGCCGATCTCGCCTGGTTTAAACGCAACACCTTAAATAAACCCGTG ATTATGGGCCGCCATACCTGGGAATCAATCGGTCGTCCGTTGCCAGGACGCAAAAATATT ATCCTCAGCAGTCAACCGGGTACGGACGATCGCGTAACGTGGGTGAAGTCGGTGGATGAA GCCATCGCGGCGTGTGGTGACGTACCAGAAATCATGGTGATTGGCGGCGGTCGCGTTTAT GAACAGTTCTTGCCAAAAGCGCAAAAACTGTATCTGACGCATATCGACGCAGAAGTGGAA GGCGACACCCATTTCCCGGATTACGAGCCGGATGACTGGGAATCGGTATTCAGCGAATTC CACGATGCTGATGCGCAGAACTCTCACAGCTATTGCTTTGAGATTCTGGAGCGGCGGTAA PF00186 DHFR_1 function oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor function oxidoreductase activity function dihydrofolate reductase activity function cofactor binding function coenzyme binding function NADP binding function binding function catalytic activity function oxidoreductase activity, acting on the CH-NH group of donors process amino acid metabolism process amino acid and derivative metabolism process nucleotide biosynthesis process glycine biosynthesis process serine family amino acid metabolism process physiological process process glycine metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process metabolism process nucleotide metabolism process cellular metabolism "
rdfs:label
"2'-Monophosphoadenosine-5'-Diphosphate"

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

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