Showing entry for Ursodiol


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0022231
Compound NameUrsodiol
Structure
FormulaC24H40O4
InchiKeyRUDATBOHQWOJDD-UZVSRGJWSA-N
SMILESO[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
InchiInChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
IUPAC(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Weight392.29
Pubchem Id31401
Chembl IdCHEMBL1551
Targets of Information Source
DrugBank DB01586
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
P52895 BXGT010961 Aldo-keto reductase family 1 member C2 reviewed Enzyme AKR1C2 approved; investigational inducer
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 approved; investigational -
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 53721
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 BXGT005431 M1 family aminopeptidase reviewed - - 2600 - -
reviewed BXGT018814 G-protein coupled bile acid receptor 1 reviewed G-protein coupled receptor GPBAR1 - - - 2390
reviewed BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR - >50000 - -
reviewed BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR - - - >150000
reviewed BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR - >150000 - -
reviewed BXGT021269 CDGSH iron-sulfur domain-containing protein 1 reviewed CISD1 - 26540 - -
reviewed BXGT021269 CDGSH iron-sulfur domain-containing protein 1 reviewed CISD1 1134 - - -
reviewed BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 - - - >50000
reviewed BXGT018814 G-protein coupled bile acid receptor 1 reviewed G-protein coupled receptor GPBAR1 - - - 36400
reviewed BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 - - - 298700
reviewed BXGT013515 Sodium/bile acid cotransporter reviewed Transporter SLC10A1 - 3600 - -
reviewed BXGT013278 Ileal sodium/bile acid cotransporter reviewed Transporter SLC10A2 75000 - - -
CHEMBL CHEMBL1551
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
P21447 BXGT008651 ATP-dependent translocase ABCB1 reviewed - Abcb1a Activity - - -
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Activity - - -
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR EC50 '>' 150000 nM
P04150 BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 Activity - - -
P46720 BXGT010535 Solute carrier organic anion transporter family member 1A1 reviewed - Slco1a1 Activity - - -
Q13148 BXGT013318 TAR DNA-binding protein 43 reviewed - TARDBP Potency - 22387 nM
P04150 BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 EC50 '=' 298700 nM
Q60641 BXGT015992 Bile acid receptor reviewed - Nr1h4 Activity - - -
Q9QXZ6 BXGT021388 Solute carrier organic anion transporter family member 1A1 reviewed - Slco1a1 Activity - - -
Q14973 BXGT013515 Sodium/bile acid cotransporter reviewed Transporter SLC10A1 IC50 '=' 3600 nM
Q9NPD5 BXGT021151 Solute carrier organic anion transporter family member 1B3 reviewed Transporter SLCO1B3 Inhibition '=' 149 %
P37840 BXGT010015 Alpha-synuclein reviewed Transporter SNCA Potency - 35481 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 EC50 '>' 50000 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Effective concentration - - -
Q8VI47 BXGT018932 Canalicular multispecific organic anion transporter 1 reviewed - Abcc2 Activity - - -
Q8TDU6 BXGT018814 G-protein coupled bile acid receptor 1 reviewed G-protein coupled receptor GPBAR1 EC50 '=' 36400 nM
Q9NZ45 BXGT021269 CDGSH iron-sulfur domain-containing protein 1 reviewed - CISD1 IC50 '=' 26540 nM
Q12908 BXGT013278 Ileal sodium/bile acid cotransporter reviewed Transporter SLC10A2 Ki '=' 75000 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 29092 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 20596 nM
P06133 BXGT006414 UDP-glucuronosyltransferase 2B4 reviewed - UGT2B4 Activity '=' 0 pm/min/mg
O75469 BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 Fold change '=' 6 -
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR IC50 '>' 150000 nM
O95342 BXGT005373 Bile salt export pump reviewed Transporter ABCB11 IC50 '<' 10000 nM
Q8IEK1 BXGT018263 M1-family alanyl aminopeptidase unreviewed - PF3D7_1311800 IC50 '=' 2600 nM
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR IC50 '>' 50000 nM
Q8TDU6 BXGT018814 G-protein coupled bile acid receptor 1 reviewed G-protein coupled receptor GPBAR1 Activity - - -
P63092 BXGT011495 Guanine nucleotide-binding protein G(s) subunit alpha isoforms short reviewed - GNAS Potency - 35481 nM
P26435 BXGT009113 Sodium/bile acid cotransporter reviewed - Slc10a1 Activity - - -
Q6PSM0 BXGT016483 Multidrug resistance protein 1a unreviewed - Mdr1a Activity '=' 39 %
Q03431 BXGT012714 Parathyroid hormone/parathyroid hormone-related peptide receptor reviewed G-protein coupled receptor PTH1R Potency - 125892 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Inhibition - - -
P83916 BXGT012025 Chromobox protein homolog 1 reviewed Epigenetic regulator CBX1 Potency - 79432 nM
P46721 BXGT010536 Solute carrier organic anion transporter family member 1A2 reviewed Transporter SLCO1A2 Activity '=' 14 %
Q14973 BXGT013515 Sodium/bile acid cotransporter reviewed Transporter SLC10A1 Activity '=' 45 %
P46721 BXGT010536 Solute carrier organic anion transporter family member 1A2 reviewed Transporter SLCO1A2 Activity '=' 57 %
O95342 BXGT005373 Bile salt export pump reviewed Transporter ABCB11 Activity '=' 76 %
Q9QY30 BXGT021389 Bile salt export pump reviewed - Abcb11 Activity '=' 51 %
Q14973 BXGT013515 Sodium/bile acid cotransporter reviewed Transporter SLC10A1 Activity '=' 30 %
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 18356 nM
P04150 BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 Efficacy '=' 54 %
Q8TDU6 BXGT018814 G-protein coupled bile acid receptor 1 reviewed G-protein coupled receptor GPBAR1 EC50 '=' 2390 nM
P08235 BXGT006751 Mineralocorticoid receptor reviewed Nuclear receptor NR3C2 Activity - - -
Q9Y6L6 BXGT022334 Solute carrier organic anion transporter family member 1B1 reviewed Transporter SLCO1B1 Inhibition '=' 70 %
O15439 BXGT004169 Multidrug resistance-associated protein 4 reviewed Transporter ABCC4 Activity '=' 18 %
Q8TDU6 BXGT018814 G-protein coupled bile acid receptor 1 reviewed G-protein coupled receptor GPBAR1 Efficacy '=' 74 %
Q9NZ45 BXGT021269 CDGSH iron-sulfur domain-containing protein 1 reviewed - CISD1 Ki '=' 1134 nM
P70502 BXGT011672 Solute carrier organic anion transporter family member 1A3 reviewed - Slco1a3 Activity - - -
O95342 BXGT005373 Bile salt export pump reviewed Transporter ABCB11 Activity '=' 43 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01147 Chelidonium majus Chelidonium majus Medicinal Plant
BXGF02557 Lamprocapnos spectabilis Lamprocapnos spectabilis Others
BXGF03381 Hylomecon japonica Hylomecon japonica 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