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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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Ligand

NameCHEMBL98817
Molecular formulaC18H27NOS
IUPAC name(1S,9R,13R)-1,13-dimethyl-10-[(2R)-2-methylsulfanylpropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Molecular weight305.48
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP2.9
Synonyms(2R,6S,11R)-6,11-Dimethyl-3-((R)-2-methylsulfanyl-propyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol
BDBM50059786
Inchi KeyAVARGYDBMBNCKN-OBQMCUGOSA-N
Inchi IDInChI=1S/C18H27NOS/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17-,18+/m1/s1
PubChem CID44330641
ChEMBLCHEMBL98817
IUPHARN/A
BindingDB50059786
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
15136Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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