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Ligand

NameCHEMBL197791
Molecular formulaC22H29NO2
IUPAC name(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-ethylpyridin-2-yl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
Molecular weight339.479
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP5.3
SynonymsSCHEMBL6624188
BDBM50173417
(3R,3aS,4S,4aR,8aS,9aR)-4-(2-(6-ethylpyridin-2-yl)vinyl)-3-methyl-decahydronaphtho[2,3-c]furan-1(3H)-one
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-Ethyl-pyridin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
Inchi KeyBIPJMTJKFWKTPB-BLORVFSFSA-N
Inchi IDInChI=1S/C22H29NO2/c1-3-16-8-6-9-17(23-16)11-12-19-18-10-5-4-7-15(18)13-20-21(19)14(2)25-22(20)24/h6,8-9,11-12,14-15,18-21H,3-5,7,10,13H2,1-2H3/b12-11+/t14-,15+,18-,19+,20-,21+/m1/s1
PubChem CID10246587
ChEMBLCHEMBL197791
IUPHARN/A
BindingDB50173417
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
24637Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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