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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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GPCR

NameMu-type opioid receptor
SpeciesCavia porcellus (Guinea pig)
GeneOPRM1
SynonymM-OR-1
MOR-1
DiseaseN/A for non-human GPCRs
Length98
Amino acid sequenceYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKTVNVCNWI
UniProtP97266
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4354
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL80531
Molecular formulaC26H31NO6
IUPAC name(5S)-5-[[(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]oxymethyl]-3-methylideneoxolan-2-one
Molecular weight453.535
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP0.8
SynonymsBDBM50000789
5-[4-cyclopropylmethyl-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-yloxymethyl]-3-methylenetetrahydro-2-furanone
17-(Cyclopropylmethyl)-3,14-dihydroxy-4,5alpha-epoxy-6beta-[(tetrahydro-4-methylene-5-oxofuran)-2alpha-ylmethoxy]morphinan
Inchi KeyAYJLAUNORPKULA-NOJKVUSZSA-N
Inchi IDInChI=1S/C26H31NO6/c1-14-10-17(32-24(14)29)13-31-19-6-7-26(30)20-11-16-4-5-18(28)22-21(16)25(26,23(19)33-22)8-9-27(20)12-15-2-3-15/h4-5,15,17,19-20,23,28,30H,1-3,6-13H2/t17-,19+,20+,23-,25-,26+/m0/s1
PubChem CID15663420
ChEMBLCHEMBL80531
IUPHARN/A
BindingDB50000789
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
% recovery25.0 -PMID1320121ChEMBL
% recovery62.0 -PMID1320121ChEMBL
% recovery77.0 -PMID1320121ChEMBL
IC503.4 nMPMID1320121BindingDB,ChEMBL

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