Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03327"

Predicate	Value (sorted: default)
rdfs:label	"{1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Pyridines and Derivatives Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Organic Phosphoric Acids Organophosphate Esters Organic Phosphonic Acids Polyamines Dialkylamines phosphonic acid phosphonic acid derivative secondary amine secondary aliphatic amine polyamine amine organonitrogen compound logP -0.7 ALOGPS logS -1.9 ALOGPS Water Solubility 3.98e+00 g/l ALOGPS logP -4.9 ChemAxon IUPAC Name [(1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl]phosphonic acid ChemAxon Traditional IUPAC Name (1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethylphosphonic acid ChemAxon Molecular Weight 356.206 ChemAxon Monoisotopic Weight 356.053838586 ChemAxon SMILES C[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)P(O)(O)=O ChemAxon Molecular Formula C10H18N2O8P2 ChemAxon InChI InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m0/s1 ChemAxon InChIKey InChIKey=WHDCJKAOZPBUAY-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 169.44 ChemAxon Refractivity 76.74 ChemAxon Polarizability 30.62 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) -0.6 ChemAxon pKa (strongest basic) 8.79 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 445719 PubChem Substance 46506756 PDB IN5 BE0001344 Alanine racemase Geobacillus stearothermophilus # 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 Alanine racemase Cell wall/membrane/envelope biogenesis Provides the D-alanine required for cell wall biosynthesis alr None 7.11 43594.0 Geobacillus stearothermophilus GenBank Gene Database M19142 GenBank Protein Database 142467 UniProtKB P10724 UniProt Accession ALR_GEOSE EC 5.1.1.1 >Alanine racemase MNDFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQVARTALEAGAS RLAVAFLDEALALREKGIEAPILVLGASRPADAALAAQQRIALTVFRSDWLEEASALYSG PFPIHFHLKMDTGMGRLGVKDEEETKRIVALIERHPHFVLEGLYTHFATADEVNTDYFSY QYTRFLHMLEWLPSRPPLVHCANSAASLRFPDRTFNMVRFGIAMYGLAPSPGIKPLLPYP LKEAFSLHSRLVHVKKLQPGEKVSYGATYTAQTEEWIGTIPIGYADGWLRRLQHFHVLVD GQKAPIVGRICMDQCMIRLPGPLPVGTKVTLIGRQGDEVISIDDVARHLETINYEVPCTI SYRVPRIFFRHKRIMEVRNAIGRGESSA >1161 bp ATGAACGACTTTCATCGCGATACGTGGGCGGAAGTGGATTTGGACGCCATTTACGACAAT GTGGAGAATTTGCGCCGTTTGCTGCCGGACGACACGCACATTATGGCGGTCGTGAAAGCG AACGCCTATGGACATGGGGATGTGCAGGTGGCAAGGACAGCGCTCGAACGGGGGCCTCCG CCTGCGGTTGCCTTTTTGGATGAGGCGCTCGCTTTAAGGGAAAAAGGAATCGAAGCGCCG ATTCTAGTTCTCGGGGCTTCCCGTCCAGCTGATGCGGCGCTGGCCGCCCAGCAGCGCATT GCCCTGACCGTGTTCCGCTCCGACTGGTTGGAAGAAGCGTCCGCCCTTTACAGCGGCCCT TTTCCTATTCATTTCCATTTGAAAATGGACACCGGCATGGGACGGCTTGGAGTGAAAGAC GAGGAAGAGACGAAACGAATCGTAGCGCTGATTGAGCGCCATCCGCATTTTGTGCTTGAA GGGTTGTACACGCATTTTGCGACTGCGGATGAGGTGAACACCGATTATTTTTCCTATCAG TATACCCGTTTTTTGCACATGCTCGAATGGCTGCCGTCGCGCCCGCCGCTCGTCCATTGC GCCAACAGCGCAGCGTCGCTCCGTTTCCCTGACCGGACGTTCAATATGGTCCGCTTCGGC ATTGCCATGTATGGGCTTGCCCCGTCGCCCGGCATCAAGCCGCTGCTGCCGTATCCATTA AAAGAAGCATTTTCGCTCCATAGCCGCCTCGTACACGTCAAAAAACTGCAACCAGGCGAA AAGGTGAGCTATGGTGCGACGTACACTGCGCAGACGGAGGAGTGGATCGGGACGATTCCG ATCGGCTATGCGGACGGCGTCCGCCGCCTGCAGCACTTTCATGTCCTTGTTGACGGACAA AAGGCGCCGATTGTCGGCCGCATTTGCATGGACCAGTGCATGATCCGCCTGCCTGGTCCG CTGCCGGTCGGCACGAAGGTGACACTGATTGGTCGCCAAGGGGACGAGGTAATTTCCATT GATGATGTCGCTCGCCATTTGGAAACGATCAACTACGAAGTGCCTTGCACGATCAGTTAT CGAGTGCCCCGTATTTTTTTCCGCCATAAGCGTATAATGGAAGTGAGAAACGCCATTGGC CGCGGGGAAAGCAGTGCATAA PF00842 Ala_racemase_C PF01168 Ala_racemase_N function vitamin binding function pyridoxal phosphate binding function isomerase activity function racemase and epimerase activity function binding function racemase and epimerase activity, acting on amino acids and derivatives function alanine racemase activity function catalytic activity process amino acid and derivative metabolism process physiological process process pyruvate family amino acid metabolism process metabolism process alanine metabolism process cellular metabolism process amino acid metabolism "
owl:sameAs	drug:EXPT01879

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt

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