Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01672"

Predicate	Value (sorted: default)
rdfs:label	"2,3-Dihydroxy-Benzoic Acid"
rdf:type	ns1:drugs
ns1:description	" 303-38-8 experimental This compound belongs to the hydroxybenzoic acid derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid. Hydroxybenzoic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives Salicylic Acids Benzoic Acids Catechols Benzoyl Derivatives Polyols Polyamines Carboxylic Acids Enols Enolates benzoyl 1,2-diphenol phenol derivative polyol enol polyamine carboxylic acid carboxylic acid derivative enolate logP 1.42 ALOGPS logS -1.4 ALOGPS Water Solubility 6.88e+00 g/l ALOGPS logP 1.67 ChemAxon IUPAC Name 2,3-dihydroxybenzoic acid ChemAxon Traditional IUPAC Name 2,3-dihydroxybenzoic acid ChemAxon Molecular Weight 154.1201 ChemAxon Monoisotopic Weight 154.02660868 ChemAxon SMILES OC(=O)C1=CC=CC(O)=C1O ChemAxon Molecular Formula C7H6O4 ChemAxon InChI InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) ChemAxon InChIKey InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 77.76 ChemAxon Refractivity 37.28 ChemAxon Polarizability 13.7 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.56 ChemAxon pKa (strongest basic) -6.3 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Melting Point 204 Â°C PhysProp logP 1.20 HANSCH,C ET AL. (1995) pKa 2.91 (at 25 Â°C) SERJEANT,EP & DEMPSEY,B (1979) ChEBI 18026 PubChem Compound 19 PubChem Substance 46504857 KEGG Compound C00196 ChemSpider 18 PDB DBH BE0001232 2,3-dihydroxybenzoate-AMP ligase Bacillus subtilis (strain 168) # 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 2,3-dihydroxybenzoate-AMP ligase Secondary metabolites biosynthesis, transport and catabolism Activation of the carboxylate group of 2,3-dihydroxy- benzoate (DHB), via ATP-dependent PPi exchange reactions, to the acyladenylate dhbE Cell membrane; multi-pass membrane protein (Potential) 91-107 273-290 5.98 59929.0 Bacillus subtilis (strain 168) GenBank Gene Database U26444 GenBank Protein Database 837332 UniProtKB P40871 UniProt Accession DHBE_BACSU Dihydroxybenzoic acid- activating enzyme EC 6.3.2.- >2,3-dihydroxybenzoate-AMP ligase MLKGFTPWPDELAETYRKNGCWAGETFGDLLRDRAAKYGDRIAITCGNTHWSYRELDTRA DRLAAGFQKLGIQQMDRVVVQLPNIKEFFEVIFALFRLGALPVFALPSHRSSEITYFCEF AEAAAYIIPDAYSGFDYRSLARQVQSKLPTLKNIIVAGEAEEFLPLEDLHAEPVKLPEVK SSDVAFLQLSGGSTGLSKLIPRTHDDYIYSLKRSVEVCWLDHSTVYLAALPMAHNYPLSS PGVLGVLYAGGRVVLSPSPSPDDAFPLIEREKVTITALVPPLAMVWMDAASSRRDDLSSL QVLQVGGAKFSAEAARRVKAVFGCTLQQVFGMAEGLVNYTRLDDPEEIIVNTQGKPMSPY DEMRVWDDHDRDVKPGETGHLLTRGPYTIRGYYKAEEHNAASFTEDGFYRTGDIVRLTRD GYIVVEGRAKDQINRGGEKVAAEEVENHLLAHPAVHDAAMVSMPDQFLGERSCVFIIPRD EAPKAAELKAFLRERGLAAYKIPDRVEFVESFPQTGVGKVSKKALREAISEKLLAGFKK >1620 bp ATGCTGAAAGGATTTACGCCTTGGCCTGATGAGTTAGCTGAGACCTATCGAAAGAACGGC TGCTGGGCCGGTGAGACGTTTGGAGATTTGTTAAGGGACCGGGCAGCCAAATATGGTGAT CGCATTGCCATTACATGCGGAAACACCCATTGGAGCTATCGAGAGCTTGACACAAGGGCT GATCGCCTGGCTGCCGGATTTCAAAAGCTCGGCATTCAACAGATGGATCGTGTTGTGGTG CAGTTGCCAAATATCAAAGAGTTTTTTGAAGTCATTTTCGCGCTTTTCCGTCTGGGGGCG CTTCCAGTCTTCGCACTGCCTTCTCATCGAAGCAGTGAAATTACATATTTTTGCGAGTTT GCTGAAGCGGCTGCATATATCATTCCCGACGCTTATTCCGGTTTTGACTACCGTTCGCTT GCCAGACAGGTTCAAAGCAAGCTGCCGACTTTGAAAAACATCATTGTCGCAGGTGAGGCA GAGGAATTTTTACCGCTGGAGGATTTGCATGCAGAACCTGTAAAACTGCCTGAAGTCAAA TCATCGGATGTGGCGTTCCTCCAGCTTTCTGGCGGGAGCACCGGGCTATCGAAACTGATT CCGAGGACCCACGATGACTACATATACAGCCTGAAGCGGAGTGTGGAGGTCTGCTGGCTC GACCACAGCACGGTGTACTTGGCCGCGCTGCCGATGGCACACAATTATCCGCTGAGCTCA CCCGGCGTTCTCGGCGTATTATACGCTGGAGGAAGAGTGGTATTATCTCCTTCTCCAAGT CCAGATGACGCATTTCCTTTAATTGAACGGGAAAAGGTCACGATAACCGCTCTTGTTCCG CCTCTTGCGATGGTATGGATGGATGCGGCATCCTCACGCCGTGATGATTTATCCAGCCTT CAAGTGCTGCAGGTCGGCGGTGCCAAGTTTAGTGCTGAAGCCGCGCGCAGGGTAAAAGCT GTTTTCGGCTGCACGCTGCAGCAGGTGTTCGGAATGGCAGAGGGTCTCGTCAATTATACG AGATTGGATGATCCTGAGGAGATCATTGTCAACACCCAAGGAAAACCGATGTCTCCATAT GATGAAATGCGTGTTTGGGATGATCATGATCGCGACGTAAAACCTGGTGAAACAGGCCAT CTGCTGACGCGGGGGCCGTATACAATTCGAGGTTACTATAAGGCAGAAGAGCATAACGCC GCTTCATTTACTGAGGACGGTTTTTACCGTACGGGTGATATCGTCAGGCTGACACGAGAC GGCTATATTGTCGTTGAAGGCCGGGCGAAGGATCAAATTAACCGTGGAGGAGAAAAGGTT GCGGCTGAAGAGGTAGAAAATCATCTGCTGGCGCATCCGGCTGTCCATGATGCGGCAATG GTCTCCATGCCTGATCAATTTCTTGGCGAAAGATCTTGTGTGTTCATTATTCCCCGGGAT GAAGCCCCAAAAGCCGCAGAGCTTAAAGCATTTTTGAGAGAGCGCGGACTGGCGGCATAT AAAATCCCTGATCGAGTTGAATTTGTCGAATCCTTCCCGCAGACAGGAGTAGGAAAAGTC AGCAAAAAAGCGCTCCGTGAAGCCATTTCCGAGAAGCTTCTTGCAGGATTTAAAAAATAA PF00501 AMP-binding function catalytic activity function oxidoreductase activity function transferase activity function transferase activity, transferring phosphorus-containing groups function nucleotidyltransferase activity function (2,3-dihydroxybenzoyl)adenylate synthase activity process metabolism process cellular metabolism process cofactor metabolism process siderophore metabolism process physiological process process siderophore biosynthesis BE0001084 Neutrophil gelatinase-associated lipocalin 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 Neutrophil gelatinase-associated lipocalin Involved in lipophilic molecule transport Transport of small lipophilic substances (Potential) LCN2 9q34 Secreted protein None 9.24 22588.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6526 GenAtlas LCN2 GeneCards LCN2 GenBank Gene Database X83006 GenBank Protein Database 929657 UniProtKB P80188 UniProt Accession NGAL_HUMAN 25 kDa alpha-2-microglobulin-related subunit of MMP-9 Lipocalin-2 Neutrophil gelatinase-associated lipocalin precursor NGAL Oncogene 24p3 p25 >Neutrophil gelatinase-associated lipocalin precursor MPLGLLWLGLALLGALHAQAQDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNA ILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGCQPGEFTLGNIKSY PGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLG LPENHIVFPVPIDQCIDG >597 bp ATGCCCCTAGGTCTCCTGTGGCTGGGCCTAGCCCTGTTGGGGGCTCTGCATGCCCAGGCC CAGGACTCCACCTCAGACCTGATCCCAGCCCCACCTCTGAGCAAGGTCCCTCTGCAGCAG AACTTCCAGGACAACCAATTCCAGGGGAAGTGGTATGTGGTAGGCCTGGCAGGGAATGCA ATTCTCAGAGAAGACAAAGACCCGCAAAAGATGTATGCCACCATCTATGAGCTGAAAGAA GACAAGAGCTACAATGTCACCTCCGTCCTGTTTAGGAAAAAGAAGTGTGACTACTGGATC AGGACTTTTGTTCCAGGTTGCCAGCCCGGCGAGTTCACGCTGGGCAACATTAAGAGTTAC CCTGGATTAACGAGTTACCTCGTCCGAGTGGTGAGCACCAACTACAACCAGCATGCTATG GTGTTCTTTAAGAAAGTTTCTCAAAACAGGGAGTACTTCAAGATCACCCTCTACGGGAGA ACCAAGGAGCTGACTTCGGAACTAAAGGAGAACTTCATCCGCTTCTCCAAATCTCTGGGC CTCCCTGAAAACCACATCGTCTTCCCTGTCCCAATCGACCAGTGTATCGACGGCTGA PF00061 Lipocalin function binding function transporter activity process physiological process process cellular physiological process process transport "
owl:sameAs	?:EXPT01121

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

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