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Ligand

NameCHEMBL485428
Molecular formulaC28H32N2O4S
IUPAC name(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-thiophen-2-ylprop-2-enamide
Molecular weight492.634
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP1.6
SynonymsBDBM50274255
(2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl]-3-(thiophen-2-yl)-N-methylprop-2-enamide
Inchi KeyCREYUPGJHVPMCU-NUINQRJCSA-N
Inchi IDInChI=1S/C28H32N2O4S/c1-29(23(32)9-7-19-3-2-14-35-19)20-10-11-28(33)22-15-18-6-8-21(31)25-24(18)27(28,26(20)34-25)12-13-30(22)16-17-4-5-17/h2-3,6-9,14,17,20,22,26,31,33H,4-5,10-13,15-16H2,1H3/b9-7+/t20-,22-,26+,27+,28-/m1/s1
PubChem CID44588746
ChEMBLCHEMBL485428
IUPHARN/A
BindingDB50274255
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
48738Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
48739Kappa-type opioid receptorP33534Oprk1Mus musculus (Mouse)380

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