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Ligand

NameCHEMBL1834902
Molecular formulaC42H49N3O8
IUPAC name(4R,4aS,7S,7aR,12bS)-7-[(2'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-2H-1,3-oxazole]-2'-yl]-3-(cyclopropylmethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
Molecular weight723.867
Hydrogen bond acceptor11
Hydrogen bond donor5
XlogP2.3
SynonymsBDBM50354997
Inchi KeyASLJLOBODNWHRX-TVATVUHRSA-N
Inchi IDInChI=1S/C42H49N3O8/c46-26-7-5-24-17-28-41(49)11-9-37(34-38(41,30(24)32(26)51-34)13-15-44(28)19-22-1-2-22)21-43-36(53-37)40(48)10-12-42(50)29-18-25-6-8-27(47)33-31(25)39(42,35(40)52-33)14-16-45(29)20-23-3-4-23/h5-8,21-23,28-29,34-36,46-50H,1-4,9-20H2/t28-,29-,34+,35-,36-,37-,38+,39+,40+,41-,42-/m1/s1
PubChem CID56679793
ChEMBLCHEMBL1834902
IUPHARN/A
BindingDB50354997
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
13264Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
13265Kappa-type opioid receptorP41144OPRK1Cavia porcellus (Guinea pig)380
13266Mu-type opioid receptorP42866Oprm1Mus musculus (Mouse)398

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