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Name | INT-777 |
---|---|
Molecular formula | C27H46O5 |
IUPAC name | (2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid |
Molecular weight | 450.66 |
Hydrogen bond acceptor | 5 |
Hydrogen bond donor | 4 |
XlogP | 4.9 |
Synonyms | ZINC43207363 6alpha-Ethyl-23(S)-methylcholic acid CS-3199 S-EMCA 1199796-29-6 [ Show all ] |
Inchi Key | NPBCMXATLRCCLF-IRRLEISYSA-N |
Inchi ID | InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1 |
PubChem CID | 45483949 |
ChEMBL | CHEMBL567640 |
IUPHAR | 7048 |
BindingDB | 50300199 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand satisfies Lipinski's rule of five. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
228767 | G-protein coupled bile acid receptor 1 | Q8TDU6 | GPBAR1 | Homo sapiens (Human) | 330 |
228768 | G-protein coupled bile acid receptor 1 | Q80SS6 | Gpbar1 | Mus musculus (Mouse) | 329 |
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