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Ligand

NameTauroursodeoxycholic acid
Molecular formulaC26H45NO6S
IUPAC name2-[[(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]pentanoyl]amino]ethanesulfonic acid
Molecular weight499.707
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP3.6
Synonyms3|A,7|A-Dihydroxy-5|A-cholanoyltaurine
C16868
EX-A730
N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine
Tauroursodeoxycholate
[ Show all ]
Inchi KeyBHTRKEVKTKCXOH-LBSADWJPSA-N
Inchi IDInChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
PubChem CID9848818
ChEMBLCHEMBL272427
IUPHARN/A
BindingDB50236230
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
24075G-protein coupled bile acid receptor 1Q8TDU6GPBAR1Homo sapiens (Human)330

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