Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03725"

Predicate	Value (sorted: none)
owl:sameAs	drug:EXPT01659
rdf:type	drugbank:drugs
rdfs:label	"Phosphomethylphosphonic Acid-Guanylate Ester"
drugbank: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 Pentose Phosphates Hypoxanthines Monosaccharide Phosphates Pyrimidones Primary Aromatic Amines Organophosphate Esters N-substituted Imidazoles Organic Phosphoric Acids Tetrahydrofurans Organic Phosphonic Acids Oxolanes Secondary Alcohols 1,2-Diols Ethers Polyamines pentose-5-phosphate pentose phosphate hypoxanthine pentose monosaccharide monosaccharide phosphate purine imidazopyrimidine pyrimidone phosphoric acid ester n-substituted imidazole organic phosphate monosaccharide primary aromatic amine pyrimidine tetrahydrofuran phosphonic acid derivative imidazole azole oxolane phosphonic acid secondary alcohol 1,2-diol ether polyamine alcohol amine organonitrogen compound primary amine logP -1 ALOGPS logS -1.8 ALOGPS Water Solubility 8.94e+00 g/l ALOGPS logP -4.5 ChemAxon IUPAC Name ({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)phosphonic acid ChemAxon Traditional IUPAC Name ({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)methylphosphonic acid ChemAxon Molecular Weight 521.2076 ChemAxon Monoisotopic Weight 521.011395223 ChemAxon SMILES NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)CP(O)(O)=O)[C@H](O)[C@H]2O)C(=O)N1 ChemAxon Molecular Formula C11H18N5O13P3 ChemAxon InChI InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7+,10+/m0/s1 ChemAxon InChIKey InChIKey=PHBDHXOBFUBCJD-FCIPNVEPSA-N ChemAxon Polar Surface Area (PSA) 285.58 ChemAxon Refractivity 99.59 ChemAxon Polarizability 40.45 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 14 ChemAxon H Bond Donor Count 8 ChemAxon pKa (strongest acidic) 1.65 ChemAxon pKa (strongest basic) 1.14 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936771 PubChem Substance 46508766 PDB GTO BE0000906 Phosphoenolpyruvate carboxykinase, cytosolic [GTP] 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 unknown Phosphoenolpyruvate carboxykinase, cytosolic [GTP] Energy production and conversion GTP + oxaloacetate = GDP + phosphoenolpyruvate + CO(2) PCK1 20q13.31 Cytoplasm None 6.05 69195.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8724 GenAtlas PCK1 GeneCards PCK1 GenBank Gene Database L05144 GenBank Protein Database 189945 UniProtKB P35558 UniProt Accession PCKGC_HUMAN EC 4.1.1.32 PEPCK-C Phosphoenolpyruvate carboxylase >Phosphoenolpyruvate carboxykinase, cytosolic [GTP] MPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQM EEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEE DFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPV LEAVGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSL LGKKCFALRMASRLAKEEGWLAEHMLILGITNPEGEKKYLAAAFPSACGKTNLAMMNPSL PGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNV AETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAW ESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPF AMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWM FNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWEKEVEDIEKYLEDQV NADLPCEIEREILALKQRISQM >1869 bp ATGCCTCCTCAGCTGCAAAACGGCCTGAACCTCTCGGCCAAAGTTGTCCAGGGAAGCCTG GACAGCCTGCCCCAGGCAGTGAGGGAGTTTCTCGAGAATAACGCTGAGCTGTGTCAGCCT GATCACATCCACATCTGTGACGGCTCTGAGGAGGAGAATGGGCGGCTTCTGGGCCAGATG GAGGAAGAGGGCATCCTCAGGCGGCTGAAGAAGTATGACAACTGCTGGTTGGCTCTCACT GACCCCAGGGATGTGGCCAGGATCGAAAGCAAGACGGTTATCGTCACCCAAGAGCAAAGA GACACAGTGCCCATCCCCAAAACAGGCCTCAGCCAGCTCGGTCGCTGGATGTCAGAGGAG GATTTTGAGAAAGCGTTCAATGCCAGGTTCCCAGGGTGCATGAAAGGTCGCACCATGTAC GTCATCCCATTCAGCATGGGGCCGCTGGGCTCACCTCTGTCGAAGATCGGCATCGAGCTG ACGGATTCGCCCTACGTGGTGGCCAGCATGCGGATCATGACGCGGATGGGCACGCCCGTC CTGGAAGCACTGGGCGATGGGGAGTTTGTCAAATGCCTCCATTCTGTGGGGTGCCCTCTG CCTTTACAAAAGCCTTTGGTCAACAACTGGCCCTGCAACCCGGAGCTGACGCTCATCGCC CACCTGCCTGACCGCAGAGAGATCATCTCCTTTGGCAGTGGGTACGGCGGGAACTCGCTG CTCGGGAAGAAGTGCTTTGCTCTCAGGATGGCCAGCCGGCTGGCAGAGGAGGAAGGGTGG CTGGCAGAGCACATGCTGATTCTGGGTATAACCAACCCTGAGGGTGAGAAGAAGTACCTG GCGGCCGCATTTCCCAGCGCCTGCGGGAAGACCAACCTGGCCATGATGAACCCCAGCCTC CCCGGGTGGAAGGTTGAGTGCGTCGGGGATGACATTGCCTGGATGAAGTTTGACGCACAA GGTCATTTAAGGGCCATCAACCCAGAAAATGGCTTTTTCGGTGTCGCTCCTGGGACTTCA GTGAAGACCAACCCCAATGCCATCAAGACCATCCAGAAGAACACAATCTTTACCAATGTG GCCGAGACCAGCGACGGGGGCGTTTACTGGGAAGGCATTGATGAGCCGCTAGCTTCAGGC GTCACCATCACGTCCTGGAAGAATAAGGAGTGGAGCTCAGAGGATGGGGAACCTTGTGCC CACCCCAACTCGAGGTTCTGCACCCCTGCCAGCCAGTGCCCCATCATTGATGCTGCCTGG GAGTCTCCGGAAGGTGTTCCCATTGAAGGCATTATCTTTGGAGGCCGTAGACCTGCTGGT GTCCCTCTAGTCTATGAAGCTCTCAGCTGGCAACATGGAGTCTTTGTGGGGGCGGCCATG AGATCAGAGGCCACAGCGGCTGCAGAACATAAAGGCAAAATCATCATGCATGACCCCTTT GCCATGCGGCCCTTCTTTGGCTACAACTTCGGCAAATACCTGGCCCACTGGCTTAGCATG GCCCAGCACCCAGCAGCCAAACTGCCCAAGATCTTCCATGTCAACTGGTTCCGGAAGGAC AAGGAAGGCAAATTCCTCTGGCCAGGCTTTGGAGAGAACTCCAGGGTGCTGGAGTGGATG TTCAACCGGATCGATGGAAAAGCCAGCACCAACGTCACGCCCATAGGCTACATCCCCAAG GAGGATGCCCTGAACCTGAAAGGCCTGGGGCACATCAACATGATGGAGCTTTTCAGCATC TCCAAGGAATTCTGGGACAAGGAGGTGGAAGACATCGAGAAGTATCTGGTGGATCAAGTC AATGCCGACCTCCCCTGTGAAATCGAGAGAGAGATCCTTGCCTTGAAGCAAAGAATAAGC CAGATGTAA PF00821 PEPCK function catalytic activity function lyase activity function carbon-carbon lyase activity function phosphoenolpyruvate carboxykinase activity function carboxy-lyase activity function nucleotide binding function purine nucleotide binding function guanyl nucleotide binding function binding function GTP binding process alcohol metabolism process monosaccharide metabolism process metabolism process hexose metabolism process cellular metabolism process glucose metabolism process gluconeogenesis process physiological process "

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

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