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Ligand

NameCHEMBL345208
Molecular formulaC28H30N2O4S
IUPAC name(4aS,7R,7aR)-3-(cyclopropylmethyl)-7-[(2-isothiocyanatophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
Molecular weight490.618
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP3.1
SynonymsBDBM50036249
4-cyclopropylmethyl-14-(2-isothiocyanatobenzyloxy)-(13R,14R,17S)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-triene-10,17-diol(o-NCS)
Inchi KeyASQKMNDCAVTNOQ-OWGJQLEISA-N
Inchi IDInChI=1S/C28H30N2O4S/c31-21-8-7-18-13-23-28(32)10-9-22(33-15-19-3-1-2-4-20(19)29-16-35)26-27(28,24(18)25(21)34-26)11-12-30(23)14-17-5-6-17/h1-4,7-8,17,22-23,26,31-32H,5-6,9-15H2/t22-,23?,26+,27?,28-/m1/s1
PubChem CID44369628
ChEMBLCHEMBL345208
IUPHARN/A
BindingDB50036249
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
13431Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
13430Kappa-type opioid receptorP41144OPRK1Cavia porcellus (Guinea pig)380
13429Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98

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