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Ligand

NameCHEMBL290701
Molecular formulaC44H50N4O8S2
IUPAC nameN-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-2-[[2-[[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-2-oxoethyl]disulfanyl]acetamide
Molecular weight827.024
Hydrogen bond acceptor12
Hydrogen bond donor4
XlogP3.6
SynonymsBDBM50030145
14,14'-[Dithiobis(methylenecarbonylimino)]bis[3-hydroxy-4,5alpha-epoxy-17-(cyclopropylmethyl)morphinan-6-one]
bis-(1N-[4-cyclopropylmethyl-10-hydroxy-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-17-yl]-2-sulfanylacetamide)
Inchi KeyCYNYZGWJRWHWPG-CTHHFRLWSA-N
Inchi IDInChI=1S/C44H50N4O8S2/c49-27-7-5-25-17-31-43(11-9-29(51)39-41(43,35(25)37(27)55-39)13-15-47(31)19-23-1-2-23)45-33(53)21-57-58-22-34(54)46-44-12-10-30(52)40-42(44)14-16-48(20-24-3-4-24)32(44)18-26-6-8-28(50)38(56-40)36(26)42/h5-8,23-24,31-32,39-40,49-50H,1-4,9-22H2,(H,45,53)(H,46,54)/t31-,32-,39+,40+,41+,42+,43-,44-/m1/s1
PubChem CID44287225
ChEMBLCHEMBL290701
IUPHARN/A
BindingDB50030145
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
53729Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
53727Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
53728Mu-type opioid receptorP79350OPRM1Bos taurus (Bovine)401

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