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Ligand

NameCHEMBL3109580
Molecular formulaC27H31FN2O2
IUPAC name(1R,3aR,4aS,6R,8aR,9S,9aS)-6-(aminomethyl)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
Molecular weight434.555
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP4.6
SynonymsSCHEMBL12831467
BDBM50446343
Inchi KeyAYWDKKHVIKJEKY-FCZDYQSRSA-N
Inchi IDInChI=1S/C27H31FN2O2/c1-16-26-24(23-9-5-17(14-29)11-20(23)13-25(26)27(31)32-16)10-8-22-7-6-19(15-30-22)18-3-2-4-21(28)12-18/h2-4,6-8,10,12,15-17,20,23-26H,5,9,11,13-14,29H2,1H3/b10-8+/t16-,17-,20+,23-,24+,25-,26+/m1/s1
PubChem CID59016136
ChEMBLCHEMBL3109580
IUPHARN/A
BindingDB50446343
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
17841Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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