Showing entry for 1,3-Benzenediol


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0004559
Compound Name1,3-Benzenediol
Structure
FormulaC6H6O2
InchiKeyGHMLBKRAJCXXBS-UHFFFAOYSA-N
SMILESOC1=CC(O)=CC=C1
InchiInChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
IUPACbenzene-1,3-diol
Molecular Weight110.11
Pubchem Id5054
Chembl IdCHEMBL24147
Targets of Information Source
DrugBank DB11085
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
P07202 BXGT006565 Thyroid peroxidase reviewed Enzyme TPO approved -
PDB RCO
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
P01308 BXGT005749 Insulin reviewed INS - - - - -
Q8NR95 BXGT018599 Transcriptional regulator unreviewed Cgl1157 - - - 190 -
P11086 BXGT007652 Phenylethanolamine N-methyltransferase reviewed PNMT Enzyme - - - -
P00918 BXGT005690 Carbonic anhydrase 2 reviewed CA2 - 7700 - - -
A0A075DN54 BXGT000065 Aurone synthase unreviewed - - - - -
Q2UNF9 BXGT014233 Uncharacterized protein unreviewed AO090001000383 - - - - -
Binding DB 26189
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
reviewed BXGT005689 Carbonic anhydrase 1 reviewed CA1 795000 - - -
reviewed BXGT005690 Carbonic anhydrase 2 reviewed CA2 7700 - - -
reviewed BXGT006627 Carbonic anhydrase 3 reviewed CA3 605000 - - -
reviewed BXGT008802 Carbonic anhydrase 4 reviewed CA4 570000 - - -
reviewed BXGT009796 Carbonic anhydrase 5A, mitochondrial reviewed CA5A 8700 - - -
reviewed BXGT022229 Carbonic anhydrase 5B, mitochondrial reviewed CA5B 7100 - - -
reviewed BXGT008844 Carbonic anhydrase 6 reviewed CA6 550000 - - -
reviewed BXGT010364 Carbonic anhydrase 7 reviewed CA7 644000 - - -
reviewed BXGT013670 Carbonic anhydrase 9 reviewed CA9 69700 - - -
reviewed BXGT004601 Carbonic anhydrase 12 reviewed CA12 7500 - - -
reviewed BXGT020260 Carbonic anhydrase 13 reviewed Ca13 62600 - - -
reviewed BXGT021769 Carbonic anhydrase 14 reviewed CA14 10700 - - -
reviewed BXGT008271 Prolyl 4-hydroxylase subunit alpha-1 reviewed P4HA1 10200000 - - -
reviewed BXGT005689 Carbonic anhydrase 1 reviewed CA1 828000 - - -
reviewed BXGT005690 Carbonic anhydrase 2 reviewed CA2 9400 - - -
reviewed BXGT014517 Carbonic anhydrase 3 reviewed CA3 219000 - - -
reviewed BXGT008802 Carbonic anhydrase 4 reviewed CA4 634000 - - -
reviewed BXGT014517 Carbonic anhydrase 3 reviewed CA3 196000 - - -
reviewed BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 - >250000 - -
reviewed BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 - >250000 - -
reviewed BXGT006400 Prostaglandin G/H synthase 1 reviewed PTGS1 - 30800 - -
reviewed BXGT006400 Prostaglandin G/H synthase 1 reviewed PTGS1 - 3600 - -
reviewed BXGT004563 Polyphenol oxidase 2 reviewed PPO2 - 1440000 - -
reviewed BXGT004563 Polyphenol oxidase 2 reviewed PPO2 - 1125000 - -
reviewed BXGT004563 Polyphenol oxidase 2 reviewed PPO2 - 652000 - -
reviewed BXGT019994 Carbonic anhydrase 15 reviewed Ca15 385000 - - -
reviewed BXGT006400 Prostaglandin G/H synthase 1 reviewed PTGS1 - - 86900 -
CHEMBL CHEMBL24147
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
O43570 BXGT004601 Carbonic anhydrase 12 reviewed - CA12 Ki '=' 7500 nM
P43166 BXGT010364 Carbonic anhydrase 7 reviewed - CA7 Ki '=' 644000 nM
Q64133 BXGT016109 Amine oxidase [flavin-containing] A reviewed - Maoa Activity - - -
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 398 nM
P00918 BXGT005690 Carbonic anhydrase 2 reviewed - CA2 Ki '=' 7700 nM
P14679 BXGT008039 Tyrosinase reviewed Enzyme TYR Activity '=' 75 %
P05979 BXGT006400 Prostaglandin G/H synthase 1 reviewed - PTGS1 IC50 '=' 30800 nM
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 ID50 '=' 1 mM
Q16790 BXGT013670 Carbonic anhydrase 9 reviewed - CA9 Ki '=' 69700 nM
P22748 BXGT008802 Carbonic anhydrase 4 reviewed - CA4 Ki '=' 570000 nM
Q9NPD5 BXGT021151 Solute carrier organic anion transporter family member 1B3 reviewed Transporter SLCO1B3 Inhibition '=' 104 %
Q9Y2D0 BXGT022229 Carbonic anhydrase 5B, mitochondrial reviewed - CA5B Ki '=' 7100 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 10000 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 44668 nM
P02545 BXGT005889 Prelamin-A/C reviewed - LMNA Potency '=' 1000 nM
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 IC50 '=' 1440000 nM
P35218 BXGT009796 Carbonic anhydrase 5A, mitochondrial reviewed - CA5A Ki '=' 8700 nM
P23280 BXGT008844 Carbonic anhydrase 6 reviewed - CA6 Ki '=' 550000 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 35481 nM
Q9Y6L6 BXGT022334 Solute carrier organic anion transporter family member 1B1 reviewed Transporter SLCO1B1 Inhibition '=' 89 %
Q9D6N1 BXGT020260 Carbonic anhydrase 13 reviewed - Ca13 Ki '=' 62600 nM
P07451 BXGT006627 Carbonic anhydrase 3 reviewed - CA3 Ki '=' 605000 nM
P10275 BXGT007552 Androgen receptor reviewed Nuclear receptor AR Potency - 15848 nM
Q2PCB5 BXGT014154 Carbonic anhydrase unreviewed - ca Ki '=' 6420 nM
P02769 BXGT005956 Serum albumin reviewed - ALB Log 1/C '=' 3 -
Q99714 BXGT019954 3-hydroxyacyl-CoA dehydrogenase type-2 reviewed Enzyme HSD17B10 Potency '=' 31622 nM
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 Inhibition - - -
Q9ULX7 BXGT021769 Carbonic anhydrase 14 reviewed - CA14 Ki '=' 10700 nM
P00915 BXGT005689 Carbonic anhydrase 1 reviewed - CA1 Ki '=' 795000 nM
P05979 BXGT006400 Prostaglandin G/H synthase 1 reviewed - PTGS1 Activity - - -
P05979 BXGT006400 Prostaglandin G/H synthase 1 reviewed - PTGS1 Kd '=' 86900 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 13335 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 66824 nM
P51449 BXGT010846 Nuclear receptor ROR-gamma reviewed Nuclear receptor RORC Potency - 74978 nM
P05979 BXGT006400 Prostaglandin G/H synthase 1 reviewed - PTGS1 Activity '=' 5 %
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 Inhibition '=' 34 %
P05979 BXGT006400 Prostaglandin G/H synthase 1 reviewed - PTGS1 IC50 '=' 3600 nM
Q99N23 BXGT019994 Carbonic anhydrase 15 reviewed - Ca15 Ki '=' 385000 nM
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 Km '=' 460000 nM
P14679 BXGT008039 Tyrosinase reviewed Enzyme TYR Activity '=' 32 %
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 Kcat/Km '=' 39 /mM/s
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 Activity - - -
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 Kcat '=' 18 /s
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 IC50 '=' 652000 nM
P14679 BXGT008039 Tyrosinase reviewed Enzyme TYR Activity '=' 37 %
P10145 BXGT007542 Interleukin-8 reviewed Signaling CXCL8 Potency - 74978 nM
P11511 BXGT007717 Aromatase reviewed Enzyme CYP19A1 Activity '=' 91 %
P14679 BXGT008039 Tyrosinase reviewed Enzyme TYR Activity '=' 26 %
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 IC50 '=' 1125000 nM
P00915 BXGT005689 Carbonic anhydrase 1 reviewed - CA1 Inhibition - - -
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00082 Fennel Foeniculum vulgare Herbs and Spices
BXGF00353 Java plum Syzygium cumini Fruits
BXGF00806 Alcoholic beverages Beverages
BXGF00810 Cereals and cereal products Cereals and cereal products
BXGF00813 Coffee and coffee products Coffee and coffee products
BXGF01105 Baeckea frutescens Baeckea frutescens Medicinal Plant
BXGF01109 Styrax benzoin Styrax benzoin Medicinal Plant
BXGF01487 Styrax tonkinensis Styrax tonkinensis Medicinal Plant
BXGF02620 Rosa chinensis Rosa chinensis Medicinal Plant
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease