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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 CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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GPCR

NameDelta-type opioid receptor
SpeciesHomo sapiens (Human)
GeneOPRD1
SynonymDOP
OP1
DOR-1
DOR
D-OR-1
[ Show all ]
DiseaseUrinary incontinence
Rheumatoid arthritis
Premature ejaculation
Pain
Overactive bladder disorder
[ Show all ]
Length372
Amino acid sequenceMEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGRPDPSSFSRAREATARERVTACTPSDGPGGGAAA
UniProtP41143
Protein Data Bank4n6h, 4rwd, 4rwa
GPCR-HGmod modelP41143
3D structure modelThis structure is from PDB ID 4n6h.
BioLiPBL0265712, BL0265705,BL0265706,BL0265707,, BL0303699,BL0303701, BL0303698,BL0303700, BL0303696,BL0303697
Therapeutic Target DatabaseT58992
ChEMBLCHEMBL236
IUPHAR317
DrugBankBE0000420

Ligand

Namenaloxone
Molecular formulaC19H21NO4
IUPAC name(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular weight327.38
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP2.1
Synonyms(-)-N-allyl-14-hydroxynordihydroxymorphinan-6-one
(-)-Naloxone
(1S,5R,13R,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0;{1,13}.0;{5,17}.0;{7,18}]octadeca-7(18),8,10-trien-14-one
(1S,5R,13R,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one
(4R,4aS,7aR,12bS)-3-allyl-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;hydrochloride
[ Show all ]
Inchi KeyUZHSEJADLWPNLE-GRGSLBFTSA-N
Inchi IDInChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
PubChem CID5284596
ChEMBLCHEMBL80
IUPHAR1638, 1676
BindingDB50000788, 54795
DrugBankDB01183

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
% recovery0.0 -PMID1320121ChEMBL
% recovery100.0 -PMID1320121ChEMBL
Activity62.0 -PMID7515442ChEMBL
Activity80.0 %PMID8496700ChEMBL
Activity103.3 %PMID19646882ChEMBL
Activity106.4 %PMID26035635, PMID21667972ChEMBL
IC5062.0 nMPMID1335078, PMID1320121BindingDB,ChEMBL
IC50138.0 nMPMID18039010, PMID16989522, PMID17388627, PMID17451272BindingDB,ChEMBL
IC50151.0 nMPMID11585443BindingDB,ChEMBL
IC501461.0 nMDrugMatrix in vitro pharmacology dataChEMBL
Inhibition103.4 %PMID23659286ChEMBL
Ke35.0 nMPMID20055417ChEMBL
Ki17.0 nMPMID8114680BindingDB
Ki19.0 nMPMID7932535BindingDB,ChEMBL
Ki21.0 nMPMID19527931BindingDB
Ki21.38 nMPMID19527931ChEMBL
Ki30.0 nMPMID26035635BindingDB,ChEMBL
Ki33.0 nMPMID18313920, PMID14643346, PMID17149859, PMID17149858BindingDB,ChEMBL
Ki37.0 nMPMID12747782BindingDB,ChEMBL
Ki38.0 nMPMID21482470BindingDB,ChEMBL
Ki41.0 nMPMID10741545BindingDB,ChEMBL
Ki42.6 nMPMID8496700ChEMBL
Ki43.0 nMPMID8496700BindingDB
Ki51.0 nMPMID20055417BindingDB,ChEMBL
Ki63.0958 nMPMID9686407IUPHAR
Ki67.5 nMPMID9686407BindingDB
Ki76.0 nMPMID17407276BindingDB,ChEMBL
Ki103.0 nMMedChemComm, (2016) 7:2:317, PMID25062506BindingDB,ChEMBL
Ki120.0 nMPMID19027293BindingDB,ChEMBL
Ki141.3 nMPMID7932177BindingDB
Ki515.0 nMDrugMatrix in vitro pharmacology dataChEMBL
Ki1000.0 nMPMID7932177BindingDB
Ki1516.0 nMPMID25268943BindingDB,ChEMBL
pKb7.32 -PMID19527931ChEMBL

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