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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

NameMu-type opioid receptor
SpeciesHomo sapiens (Human)
GeneOPRM1
SynonymhMOP
M-OR-1
MOP
opioid receptor, mu 1
opioid receptor
[ Show all ]
DiseaseDiarrhea
Inflammatory disease
Pain
Major depressive disorder
Migraine
[ Show all ]
Length400
Amino acid sequenceMDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP
UniProtP35372
Protein Data BankN/A
GPCR-HGmod modelP35372
3D structure modelThis predicted structure model is from GPCR-EXP P35372.
BioLiPN/A
Therapeutic Target DatabaseT47768
ChEMBLCHEMBL233
IUPHAR319
DrugBankBE0000770

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
Activity0.1 %PMID18207400, PMID17266203ChEMBL
Activity50.0 %PMID19836950ChEMBL
Activity90.0 %PMID8496700ChEMBL
Activity97.0 %PMID26035635, PMID21667972ChEMBL
Emax13.0 %PMID17407276ChEMBL
IC501.87 nMPMID24171469ChEMBL
IC502.0 nMPMID11585443BindingDB,ChEMBL
IC507.3 nMPMID18313920, PMID14643346, PMID17149859, PMID17149858BindingDB,ChEMBL
IC5020.0 nMDrugMatrix in vitro pharmacology dataChEMBL
IC5023.0 nMPMID17407276BindingDB,ChEMBL
Imax92.0 %PMID17407276ChEMBL
Inhibition100.1 %PMID23659286ChEMBL
Kd0.2188 nMPMID18207400, PMID17266203ChEMBL
Ke2.3 nMPMID21570305, PMID21684752, PMID22341895, PMID25599950, PMID21247164, PMID23618710, PMID19053757, PMID17625813, PMID20055417ChEMBL
Ki0.23 nMPMID21482470ChEMBL
Ki0.23 nMPMID21482470BindingDB
Ki0.5623 nMPMID19527931ChEMBL
Ki0.562341 nMPMID19527931BindingDB
Ki0.57 nMPMID21621410ChEMBL
Ki0.57 nMPMID21621410BindingDB
Ki0.66 nMPMID19027293ChEMBL
Ki0.66 nMPMID19027293BindingDB
Ki0.79 nMPMID17407276ChEMBL
Ki0.79 nMPMID17407276BindingDB
Ki0.93 nMPMID8114680BindingDB
Ki0.98 nMPMID20055417ChEMBL
Ki0.98 nMPMID20055417BindingDB
Ki1.1 nMPMID26632862BindingDB
Ki1.148 nMPMID26632862ChEMBL
Ki1.25893 nMPMID9686407IUPHAR
Ki1.259 nMPMID26632862ChEMBL
Ki1.3 nMPMID26632862BindingDB
Ki1.35 nMPMID7932177BindingDB
Ki1.4 nMPMID7815359, PMID9686407BindingDB
Ki1.5 nMPMID19836950BindingDB,ChEMBL
Ki1.6 nMPMID8496700BindingDB,ChEMBL
Ki2.27 nMPMID21621410ChEMBL
Ki2.3 nMMedChemComm, (2016) 7:2:317, PMID25062506, PMID21621410BindingDB,ChEMBL
Ki3.6 nMPMID12747782BindingDB
Ki3.63 nMPMID12747782ChEMBL
Ki3.7 nMPMID18313920, PMID14643346, PMID17149859, PMID17149858BindingDB,ChEMBL
Ki4.2 nMPMID21621410BindingDB
Ki4.23 nMPMID21621410ChEMBL
Ki8.063 nMDrugMatrix in vitro pharmacology dataChEMBL
Ki354.0 nMPMID25268943BindingDB,ChEMBL
Ki1000.0 nMPMID7932177, PMID7815359BindingDB
pKb9.09 -PMID19527931ChEMBL

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