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Ligand

NameTAURODEOXYCHOLIC ACID
Molecular formulaC26H45NO6S
IUPAC name2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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
Synonyms2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoylamino]ethanesulfonic acid
BDBM50375592
Deoxytaurocholic acid
Spectrum5_002017
Taurodesoxycholsaure
[ Show all ]
Inchi KeyAWDRATDZQPNJFN-VAYUFCLWSA-N
Inchi IDInChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
PubChem CID2733768
ChEMBLCHEMBL412272
IUPHARN/A
BindingDB50375592
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
15911G-protein coupled bile acid receptor 1Q8TDU6GPBAR1Homo sapiens (Human)330

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