Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02232"

Predicate	Value (sorted: default)
rdfs:label	"1,2-Dihydroxybenzene"
rdf:type	drugbank:drugs
drugbank:description	" 120-80-9 experimental This compound belongs to the catechols. These are compounds containing a 1,2-benzenediol moeity. Catechols Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenols and Derivatives Polyamines Enols polyamine enol logP 0.74 ALOGPS logS -0.17 ALOGPS Water Solubility 7.50e+01 g/l ALOGPS logP 1.37 ChemAxon IUPAC Name benzene-1,2-diol ChemAxon Traditional IUPAC Name 1,2-dihydroxybenzene ChemAxon Molecular Weight 110.1106 ChemAxon Monoisotopic Weight 110.036779436 ChemAxon SMILES OC1=CC=CC=C1O ChemAxon Molecular Formula C6H6O2 ChemAxon InChI InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H ChemAxon InChIKey InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 40.46 ChemAxon Refractivity 30.02 ChemAxon Polarizability 10.69 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.34 ChemAxon pKa (strongest basic) -6.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Water Solubility 4.61E+005 mg/L (at 25 Â°C) YALKOWSKY,SH & DANNENFELSER,RM (1992) Melting Point 105 Â°C PhysProp Boiling Point 245 Â°C PhysProp logP 0.88 HANSCH,C ET AL. (1995) logS 0.62 ADME Research, USCD pKa 9.45 (at 25 Â°C) SERJEANT,EP & DEMPSEY,B (1979) ChEBI 18135 PubChem Compound 289 PubChem Substance 46507748 KEGG Compound C00090 ChemSpider 13837760 BindingDB 26188 PDB CAQ SMP00533 Monoamine oxidase-a deficiency (MAO-A) DB00118 S-Adenosylmethionine DB00126 Vitamin C DB00128 L-Aspartic Acid DB00135 L-Tyrosine DB00142 L-Glutamic Acid DB00368 Norepinephrine DB00988 Dopamine DB01235 L-DOPA DB01373 Calcium DB01592 Iron DB01593 Zinc DB01677 Fumarate DB01702 2-(3,4-Dihydroxyphenyl)Acetic Acid DB02232 1,2-Dihydroxybenzene DB03205 Pyrroloquinoline Quinone P17735 P17174 P32754 O43708 P16930 P20711 P30838 P14679 P09172 P40126 P11086 P21397 P07327 P46952 Q93099 P14174 P19801 P21964 SMP00429 Disulfiram Action Pathway DB00118 S-Adenosylmethionine DB00126 Vitamin C DB00128 L-Aspartic Acid DB00135 L-Tyrosine DB00142 L-Glutamic Acid DB00368 Norepinephrine DB00822 Disulfiram DB00898 Ethanol DB00988 Dopamine DB01235 L-DOPA DB01373 Calcium DB01592 Iron DB01593 Zinc DB01677 Fumarate DB01702 2-(3,4-Dihydroxyphenyl)Acetic Acid DB02232 1,2-Dihydroxybenzene DB03166 Acetic acid DB03205 Pyrroloquinoline Quinone P09172 P30837 P17735 P17174 P32754 O43708 P16930 P20711 P30838 P14679 P40126 P11086 P21397 P07327 P46952 Q93099 P14174 P19801 P21964 P00325 P05091 P05181 P04040 Q9NR19 Q9NUB1 SMP00169 Alkaptonuria DB00118 S-Adenosylmethionine DB00126 Vitamin C DB00128 L-Aspartic Acid DB00135 L-Tyrosine DB00142 L-Glutamic Acid DB00368 Norepinephrine DB00988 Dopamine DB01235 L-DOPA DB01373 Calcium DB01592 Iron DB01593 Zinc DB01677 Fumarate DB01702 2-(3,4-Dihydroxyphenyl)Acetic Acid DB02232 1,2-Dihydroxybenzene DB03205 Pyrroloquinoline Quinone P17735 P17174 P32754 O43708 P16930 P20711 P30838 P14679 P09172 P40126 P11086 P21397 P07327 P46952 Q93099 P14174 P19801 P21964 SMP00498 Dopamine beta-hydroxylase deficiency DB00118 S-Adenosylmethionine DB00126 Vitamin C DB00128 L-Aspartic Acid DB00135 L-Tyrosine DB00142 L-Glutamic Acid DB00368 Norepinephrine DB00988 Dopamine DB01235 L-DOPA DB01373 Calcium DB01592 Iron DB01593 Zinc DB01677 Fumarate DB01702 2-(3,4-Dihydroxyphenyl)Acetic Acid DB02232 1,2-Dihydroxybenzene DB03205 Pyrroloquinoline Quinone P17735 P17174 P32754 O43708 P16930 P20711 P30838 P14679 P09172 P40126 P11086 P21397 P07327 P46952 Q93099 P14174 P19801 P21964 SMP00190 Hawkinsinuria DB00118 S-Adenosylmethionine DB00126 Vitamin C DB00128 L-Aspartic Acid DB00135 L-Tyrosine DB00142 L-Glutamic Acid DB00368 Norepinephrine DB00988 Dopamine DB01235 L-DOPA DB01373 Calcium DB01592 Iron DB01593 Zinc DB01677 Fumarate DB01702 2-(3,4-Dihydroxyphenyl)Acetic Acid DB02232 1,2-Dihydroxybenzene DB03205 Pyrroloquinoline Quinone P17735 P17174 P32754 O43708 P16930 P20711 P30838 P14679 P09172 P40126 P11086 P21397 P07327 P46952 Q93099 P14174 P19801 P21964 SMP00218 Tyrosinemia Type I DB00118 S-Adenosylmethionine DB00126 Vitamin C DB00128 L-Aspartic Acid DB00135 L-Tyrosine DB00142 L-Glutamic Acid DB00368 Norepinephrine DB00988 Dopamine DB01235 L-DOPA DB01373 Calcium DB01592 Iron DB01593 Zinc DB01677 Fumarate DB01702 2-(3,4-Dihydroxyphenyl)Acetic Acid DB02232 1,2-Dihydroxybenzene DB03205 Pyrroloquinoline Quinone P17735 P17174 P32754 O43708 P16930 P20711 P30838 P14679 P09172 P40126 P11086 P21397 P07327 P46952 Q93099 P14174 P19801 P21964 SMP00006 Tyrosine Metabolism DB00118 S-Adenosylmethionine DB00126 Vitamin C DB00128 L-Aspartic Acid DB00135 L-Tyrosine DB00142 L-Glutamic Acid DB00368 Norepinephrine DB00988 Dopamine DB01235 L-DOPA DB01373 Calcium DB01592 Iron DB01593 Zinc DB01677 Fumarate DB01702 2-(3,4-Dihydroxyphenyl)Acetic Acid DB02232 1,2-Dihydroxybenzene DB03205 Pyrroloquinoline Quinone P17735 P17174 P32754 O43708 P16930 P20711 P30838 P14679 P09172 P40126 P11086 P21397 P07327 P46952 Q93099 P14174 P19801 P21964 SMP00494 Tyrosinemia, transient, of the newborn DB00118 S-Adenosylmethionine DB00126 Vitamin C DB00128 L-Aspartic Acid DB00135 L-Tyrosine DB00142 L-Glutamic Acid DB00368 Norepinephrine DB00988 Dopamine DB01235 L-DOPA DB01373 Calcium DB01592 Iron DB01593 Zinc DB01677 Fumarate DB01702 2-(3,4-Dihydroxyphenyl)Acetic Acid DB02232 1,2-Dihydroxybenzene DB03205 Pyrroloquinoline Quinone P17735 P17174 P32754 O43708 P16930 P20711 P30838 P14679 P09172 P40126 P11086 P21397 P07327 P46952 Q93099 P14174 P19801 P21964 BE0001459 Catechol 1,2-dioxygenase Acinetobacter sp. (strain ADP1) # 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 Catechol 1,2-dioxygenase Secondary metabolites biosynthesis, transport and catabolism Catechol + O(2) = cis,cis-muconate catA None 4.6 34348.0 Acinetobacter sp. (strain ADP1) GenBank Gene Database AF009224 GenBank Protein Database 2996611 UniProtKB P07773 UniProt Accession CATA_ACIAD 1,2-CTD EC 1.13.11.1 >Catechol 1,2-dioxygenase MEVKIFNTQDVQDFLRVASGLEQEGGNPRVKQIIHRVLSDLYKAIEDLNITSDEYWAGVA YLNQLGANQEAGLLSPGLGFDHYLDMRMDAEDAALGIENATPRTIEGPLYVAGAPESVGY ARMDDGSDPNGHTLILHGTIFDADGKPLPNAKVEIWHANTKGFYSHFDPTGEQQAFNMRR SIITDENGQYRVRTILPAGYGCPPEGPTQQLLNQLGRHGNRPAHIHYFVSADGHRKLTTQ INVAGDPYTYDDFAYATREGLVVDAVEHTDPEAIKANDVEGPFAEMVFDLKLTRLVDGVD NQVVDRPRLAV >936 bp ATGGAAGTTAAAATATTCAATACTCAGGATGTGCAAGATTTTTTACGTGTTGCAAGCGGA CTTGAGCAAGAAGGTGGCAATCCGCGTGTAAAGCAGATCATCCATCGTGTGCTTTCAGAT TTATATAAAGCCATTGAAGATTTGAATATCACTTCAGATGAATACTGGGCAGGTGTGGCA TATTTAAATCAGCTAGGTGCCAATCAAGAAGCTGGTTTACTCTCGCCAGGCTTGGGTTTT GACCATTACCTCGATATGCGTATGGATGCCGAAGATGCCGCACTAGGTATTGAAAATGCG ACACCACGTACCATTGAAGGCCCGCTATACGTGGCAGGTGCGCCTGAATCGGTAGGTTAT GCGCGCATGGATGACGGAAGTGATCCAAATGGTCATACCCTGATTCTACATGGCACGATC TTTGATGCAGATGGAAAACCTTTACCCAATGCCAAAGTTGAAATCTGGCATGCCAATACC AAAGGCTTTTATTCACACTTCGACCCAACAGGCGAGCAGCAGGCGTTCAATATGCGCCGT AGTATTATTACCGATGAAAACGGTCAGTATCGCGTTCGTACCATTTTGCCTGCGGGTTAT GGTTGCCCACCAGAAGGTCCAACGCAACAGTTGCTGAATCAGTTGGGCCGTCATGGTAAC CGCCCTGCGCACATTCACTATTTTGTTTCTGCCGATGGACACCGCAAACTAACTACGCAA ATTAATGTGGCTGGCGATCCGTACACCTATGACGACTTTGCTTATGCAACCCGTGAAGGC TTGGTGGTTGATGCAGTGGAACACACCGATCCTGAAGCCATTAAGGCCAATGATGTTGAA GGCCCATTCGCTGAAATGGTTTTCGATCTAAAATTGACGCGTTTGGTTGATGGTGTAGAT AACCAAGTTGTTGATCGTCCACGTCTAGCGGTGTAA PF00775 Dioxygenase_C PF04444 Dioxygenase_N function oxidoreductase activity function catechol 1,2-dioxygenase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function binding function ferric iron binding function catalytic activity function oxidoreductase activity, acting on single donors with incorporation of molecular oxygen function oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen function catechol dioxygenase activity process phenylpropanoid metabolism process catechol metabolism process aromatic compound metabolism process physiological process process amino acid derivative metabolism process metabolism process cellular metabolism process amino acid and derivative metabolism BE0001308 Biphenyl-2,3-diol 1,2-dioxygenase Burkholderia xenovorans (strain LB400) # 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 Biphenyl-2,3-diol 1,2-dioxygenase Amino acid transport and metabolism Shows a preference for catechols with groups immediately adjacent to the hydroxyl substituents bphC None 5.99 32471.0 Burkholderia xenovorans (strain LB400) GenBank Gene Database X66122 GenBank Protein Database 397884 UniProtKB P47228 UniProt Accession BPHC_BURXL 2,3-dihydroxybiphenyl dioxygenase 23OHBP oxygenase DHBD EC 1.13.11.39 >Biphenyl-2,3-diol 1,2-dioxygenase MSIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDL AFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGA SEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPD VTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGR HTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA >897 bp ATGAGCATCAGAAGTTTGGGATACATGGGGTTTGCGGTCAGCGACGTAGCTGCTTGGCGT TCGTTTCTGACGCAGAAACTGGGCTTGATGGAAGCGGGCACGACCGACAACGGCGACCTG TTCCGCATCGATTCGAGAGCCTGGCGGATCGCCGTTCAGCAGGGCGAGGTTGACGATCTG GCCTTTGCCGGCTACGAGGTGGCCGATGCGGCAGGGCTGGCGCAGATGGCTGACAAGCTC AAACAGGCCGGTATCGCAGTCACCACCGGCGATGCCTCATTGGCCAGGCGCCGCGGGGTG ACCGGATTGATCACCTTTGCCGACCCGTTTGGCCTGCCGTTGGAAATTTACTATGGCGCC AGCGAGGTGTTCGAAAAACCGTTCCTGCCTGGTGCGGCCGTGTCGGGTTTCCTGACCGGC GAGCAAGGGCTGGGGCATTTCGTGCGCTGCGTTCCGGATTCGGACAAGGCGCTGGCGTTT TATACCGACGTGCTCGGCTTCCAGTTGTCTGACGTCATCGACATGAAAATGGGGCCGGAC GTGACGGTTCCTGCGTACTTCCTGCACTGCAACGAACGCCACCACACCCTGGCAATTGCG GCATTCCCGCTGCCAAAACGCATTCATCACTTCATGCTCGAAGTCGCCTCGCTCGATGAC GTCGGCTTTGCATTTGATCGGGTTGACGCGGACGGCTTGATCACCTCCACGCTGGGGCGC CACACCAATGACCACATGGTGTCGTTCTATGCCTCGACCCCGTCCGGAGTAGAGGTCGAG TATGGCTGGAGTGCCCGTACCGTTGACCGCTCCTGGGTTGTGGTGAGGCACGACAGTCCG AGCATGTGGGGCCACAAGTCTGTGCGCGACAAAGCAGCTGCGCGCAACAAAGCATGA PF00903 Glyoxalase function catalytic activity function ion binding function cation binding function transition metal ion binding function iron ion binding function ferrous iron binding function binding process metabolism process cellular metabolism process aromatic compound metabolism process physiological process "
owl:sameAs	drug:S-Adenosylmethionine drug:Vitamin C drug:L-Aspartic Acid drug:L-Tyrosine drug:L-Glutamic Acid drug:Norepinephrine drug:Disulfiram drug:Ethanol drug:Dopamine drug:L-DOPA drug:Calcium drug:Iron drug:Zinc drug:Fumarate drug:2-(3,4-Dihydroxyphenyl)Acetic Acid drug:1,2-Dihydroxybenzene drug:Acetic acid drug:Pyrroloquinoline Quinone drug:EXPT00830

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

The resource appears as object in 18 triples

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