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Ligand

NameCHEMBL41098
Molecular formulaC38H42N4O8S2
IUPAC nameN-[(4R,4aS,7aR,12bR)-9-hydroxy-3-methyl-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)-9-hydroxy-3-methyl-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 weight746.894
Hydrogen bond acceptor12
Hydrogen bond donor4
XlogP2.1
SynonymsBDBM50030143
14,14'-[Dithiobis(methylenecarbonylimino)]bis(3-hydroxy-4,5alpha-epoxy-17-methylmorphinan-6-one)
bis-(1N-[10-hydroxy-4-methyl-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 KeyAJDLRTLLEAPIOA-ZQUSMLRHSA-N
Inchi IDInChI=1S/C38H42N4O8S2/c1-41-13-11-35-29-19-3-5-21(43)31(29)49-33(35)23(45)7-9-37(35,25(41)15-19)39-27(47)17-51-52-18-28(48)40-38-10-8-24(46)34-36(38)12-14-42(2)26(38)16-20-4-6-22(44)32(50-34)30(20)36/h3-6,25-26,33-34,43-44H,7-18H2,1-2H3,(H,39,47)(H,40,48)/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1
PubChem CID44287020
ChEMBLCHEMBL41098
IUPHARN/A
BindingDB50030143
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
6814Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
6813Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
6812Mu-type opioid receptorP79350OPRM1Bos taurus (Bovine)401

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