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Ligand

NameCHEMBL341267
Molecular formulaC23H29NO3S
IUPAC name(1R)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
Molecular weight399.549
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP3.7
SynonymsBDBM50001394
(1R-enantiomer)7,7-dimethyl-1-spiro[1H-indene-1,4''-(hexahydropyridine)]-1-ylsulfonylmethyl-(1S,4R)-bicyclo[2.2.1]heptan-2-one
Inchi KeyAAIYKQCKJSUOEL-IMMUGOHXSA-N
Inchi IDInChI=1S/C23H29NO3S/c1-21(2)18-8-10-23(21,20(25)15-18)16-28(26,27)24-13-11-22(12-14-24)9-7-17-5-3-4-6-19(17)22/h3-7,9,18H,8,10-16H2,1-2H3/t18?,23-/m0/s1
PubChem CID44351226
ChEMBLCHEMBL341267
IUPHARN/A
BindingDB50001394
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
243Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388

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