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Ligand

NameMLS000696725
Molecular formulaC26H27N3O3
IUPAC name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]ethane-1,2-dione
Molecular weight429.52
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP3.3
Synonyms1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-oxidanylidene-2-piperidin-1-yl-ethyl)indol-3-yl]ethane-1,2-dione
SMR000237131
1-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(1-(2-oxo-2-(piperidin-1-yl)ethyl)-1H-indol-3-yl)ethane-1,2-dione
F2001-0657
ZINC8683825
[ Show all ]
Inchi KeyASUMKZBPKUYBOH-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H27N3O3/c30-24(27-13-6-1-7-14-27)18-29-17-22(21-10-4-5-11-23(21)29)25(31)26(32)28-15-12-19-8-2-3-9-20(19)16-28/h2-5,8-11,17H,1,6-7,12-16,18H2
PubChem CID12006196
ChEMBLCHEMBL1438321
IUPHARN/A
BindingDB96645
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
13537Trace amine-associated receptor 1Q96RJ0TAAR1Homo sapiens (Human)339

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