Showing entry for Ochratoxin A


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0000230
Compound NameOchratoxin A
Structure
FormulaC20H18ClNO6
InchiKeyRWQKHEORZBHNRI-BMIGLBTASA-N
SMILESC[C@@H]1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
InchiInChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
IUPAC(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid
Molecular Weight403.81
Pubchem Id442530
Chembl IdCHEMBL589366
Targets of Information Source
DrugBank n.a
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
PDB n.a
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
Binding DB n.a
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
CHEMBL CHEMBL589366
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
Q9R1U7 BXGT021423 Solute carrier family 22 member 8 reviewed - Slc22a8 Km '=' 739 nM
P37231 BXGT009972 Peroxisome proliferator-activated receptor gamma reviewed Nuclear receptor PPARG Potency - 562 nM
P9WJM9 BXGT012348 L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase reviewed - mshC IC50 '=' 2500000 nM
O35956 BXGT004543 Solute carrier family 22 member 6 reviewed - Slc22a6 Km '=' 2100 nM
Q91WU2 BXGT019304 Solute carrier family 22 member 7 reviewed - Slc22a7 Activity - - -
P70502 BXGT011672 Solute carrier organic anion transporter family member 1A3 reviewed - Slco1a3 Activity - - -
Q4U2R8 BXGT014891 Solute carrier family 22 member 6 reviewed Transporter SLC22A6 Km '=' 420 nM
P06280 BXGT006433 Alpha-galactosidase A reviewed - GLA Potency - 19952 nM
Q8VC69 BXGT018912 Solute carrier family 22 member 6 reviewed - Slc22a6 Vmax '=' 12 pmol/hr
Q80UJ1 BXGT017282 Solute carrier family 22 member 20 reviewed - Slc22a20 Ki '=' 48977 nM
Q8VC69 BXGT018912 Solute carrier family 22 member 6 reviewed - Slc22a6 Ki '=' 6200 nM
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Potency - 31622 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Potency - 44668 nM
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency - 4466 nM
P70502 BXGT011672 Solute carrier organic anion transporter family member 1A3 reviewed - Slco1a3 Km '=' 16600 nM
Q03181 BXGT012701 Peroxisome proliferator-activated receptor delta reviewed Nuclear receptor PPARD Potency - 39810 nM
P10253 BXGT007550 Lysosomal alpha-glucosidase reviewed Enzyme GAA Potency '=' 35481 nM
P46720 BXGT010535 Solute carrier organic anion transporter family member 1A1 reviewed - Slco1a1 Km '=' 29000 nM
P04637 BXGT006243 Cellular tumor antigen p53 reviewed Transcription factor TP53 Potency - 891 nM
P06280 BXGT006433 Alpha-galactosidase A reviewed - GLA Potency '=' 35481 nM
P97697 BXGT012214 Inositol monophosphatase 1 reviewed - Impa1 Potency '=' 17782 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Potency - 1412 nM
P37231 BXGT009972 Peroxisome proliferator-activated receptor gamma reviewed Nuclear receptor PPARG Potency - 1995 nM
Q03181 BXGT012701 Peroxisome proliferator-activated receptor delta reviewed Nuclear receptor PPARD Potency - 44668 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 31622 nM
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency - 44668 nM
Q8TCC7 BXGT018794 Solute carrier family 22 member 8 reviewed Transporter SLC22A8 Km '=' 750 nM
Q92887 BXGT019389 Canalicular multispecific organic anion transporter 1 reviewed Transporter ABCC2 IC50 '=' 58000 nM
Q8VC69 BXGT018912 Solute carrier family 22 member 6 reviewed - Slc22a6 Ki '=' 6309 nM
Q80UJ1 BXGT017282 Solute carrier family 22 member 20 reviewed - Slc22a20 Vmax '=' 4 pmol/hr
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 22387 nM
Q80UJ1 BXGT017282 Solute carrier family 22 member 20 reviewed - Slc22a20 Ki '=' 49000 nM
Q9NSA0 BXGT021202 Solute carrier family 22 member 11 reviewed Transporter SLC22A11 Km '=' 22900 nM
P04150 BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 Potency - 3162 nM
P81908 BXGT011959 Cholinesterase reviewed - BCHE Inhibition '=' 8 %
O42275 BXGT004559 Acetylcholinesterase reviewed - ache Inhibition '=' -6 %
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 15848 nM
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 44668 nM
P04062 BXGT006140 Lysosomal acid glucosylceramidase reviewed - GBA Potency - 31622 nM
Q8TCC7 BXGT018794 Solute carrier family 22 member 8 reviewed Transporter SLC22A8 Activity - - -
O35956 BXGT004543 Solute carrier family 22 member 6 reviewed - Slc22a6 Km '=' 570 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 3437 nM
P04150 BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 Potency - 891 nM
P10275 BXGT007552 Androgen receptor reviewed Nuclear receptor AR Potency - 50118 nM
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 12589 nM
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Potency - 44668 nM
P10275 BXGT007552 Androgen receptor reviewed Nuclear receptor AR Potency - 12589 nM
Q8VCA0 BXGT018913 Solute carrier family 22 member 19 reviewed - Slc22a19 Km '=' 2000 nM
P02791 BXGT005965 Ferritin light chain reviewed - FTL Potency '=' 25118 nM
P19838 BXGT008526 Nuclear factor NF-kappa-B p105 subunit reviewed Transcription factor NFKB1 Potency - 44668 nM
P70502 BXGT011672 Solute carrier organic anion transporter family member 1A3 reviewed - Slco1a3 Km '=' 5600 nM
P46720 BXGT010535 Solute carrier organic anion transporter family member 1A1 reviewed - Slco1a1 Km '=' 16600 nM
Q92887 BXGT019389 Canalicular multispecific organic anion transporter 1 reviewed Transporter ABCC2 Activity - - -
P15428 BXGT008121 15-hydroxyprostaglandin dehydrogenase [NAD(+)] reviewed - HPGD Potency '=' 28183 nM
Q9NSA0 BXGT021202 Solute carrier family 22 member 11 reviewed Transporter SLC22A11 Activity - - -
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 68589 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00088 Barley Hordeum vulgare Cereals and cereal products
BXGF00187 Common wheat Triticum aestivum Cereals and cereal products
BXGF00810 Cereals and cereal products Cereals and cereal products
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