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GPCR

NameKappa-type opioid receptor
SpeciesHomo sapiens (Human)
GeneOPRK1
SynonymK-OR-1
KOPr
OP2
KOP
KOR-1
[ Show all ]
DiseaseObesity
Opiate dependence
Inflammatory bowel disease
Erythema
Diarrhea-predominant IBS
[ Show all ]
Length380
Amino acid sequenceMDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV
UniProtP41145
Protein Data Bank6b73, 4djh
GPCR-HGmod modelP41145
3D structure modelThis structure is from PDB ID 6b73.
BioLiPBL0402244,BL0402246, BL0224693,BL0224694, BL0402243,BL0402245
Therapeutic Target DatabaseT60693
ChEMBLCHEMBL237
IUPHAR318
DrugBankBE0000632

Ligand

Namenaltrexone
Molecular formulaC20H23NO4
IUPAC name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular weight341.407
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP1.9
SynonymsHS-0002
Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-alpha-epoxy-3,14-dihydroxy-
Naltrexona
(1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-one
Naltrexone (sustained release), elbion
[ Show all ]
Inchi KeyDQCKKXVULJGBQN-XFWGSAIBSA-N
Inchi IDInChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
PubChem CID5360515
ChEMBLCHEMBL19019
IUPHAR1639
BindingDB60212, 50000787
DrugBankDB00704

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
EC500.81 nMPMID24144240ChEMBL
EC501.86 Ke nM-1PMID12672258ChEMBL
EC501.86 nMPMID12825957ChEMBL
EC501.9 nMPMID12825957, PMID12672258BindingDB
EC503.3 nMPMID19282177BindingDB,ChEMBL
Emax10.0 %PMID17407276ChEMBL
Emax20.8 %PMID24144240ChEMBL
Emax39.0 %PMID19282177ChEMBL
IC501.86 nMPMID17004724ChEMBL
IC501.9 nMPMID17004724BindingDB
IC5018.0 nMDrugMatrix in vitro pharmacology dataChEMBL
IC50130.0 nMPMID19282177BindingDB,ChEMBL
IC50174.0 nMN/ABindingDB
IC50200.0 nMPMID17407276BindingDB,ChEMBL
IC50 ratio19.3 -PMID1851846ChEMBL
Imax54.0 %PMID19282177ChEMBL
Imax67.0 %PMID17407276ChEMBL
Kb2.99 nMPMID17980586ChEMBL
Ke0.23 nMPMID18298057ChEMBL
Ke1.86 nMPMID24973818, PMID15456250ChEMBL
Ke1.9 nMPMID16913723, PMID19253983, PMID17887741ChEMBL
Ke4.6 nMPMID17685652, PMID21116435ChEMBL
Ke4.63 nMPMID16366600ChEMBL
Ke ratio4.6 -PMID8627605ChEMBL
Ke ratio31.0 -PMID8627605ChEMBL
Ki0.042 nMPMID19683449ChEMBL
Ki0.19 nMPMID15808478, PMID19282177, PMID19027293ChEMBL
Ki0.19 nMPMID15808478, PMID19282177, PMID19027293BindingDB
Ki0.25 nMPMID17407276ChEMBL
Ki0.25 nMPMID17407276BindingDB
Ki0.398108 - 3.98108 nMPMID9686407, PMID7624359IUPHAR
Ki0.4 nMPMID16913723, PMID19253983, PMID12672258, PMID12825957, PMID17887741, PMID9686407, PMID17004724, PMID24973818, PMID15456250BindingDB,ChEMBL
Ki0.4 nMPMID16913723, PMID19253983, PMID12672258, PMID12825957, PMID17887741, PMID17004724, PMID24973818, PMID15456250BindingDB
Ki0.81 nMPMID19683449BindingDB
Ki0.81 nMPMID19683449, PMID18298057ChEMBL
Ki0.9 nMPMID23721804, PMID24144240ChEMBL
Ki2.99 nMPMID17720493ChEMBL
Ki3.0 nMPMID17720493BindingDB
Ki3.9 nMPMID8114680BindingDB
Ki4.4 nMPMID17149859, PMID17149858BindingDB,ChEMBL
Ki5.15 nMPMID19199782, PMID19217280ChEMBL
Ki5.2 nMPMID19217280, PMID19199782BindingDB
Ki5.28 nMPMID17980586, PMID17720493ChEMBL
Ki5.3 nMPMID17980586, PMID17720493BindingDB
Ki7.175 nMDrugMatrix in vitro pharmacology dataChEMBL
Ki10.0 nMPMID21193310BindingDB,ChEMBL
Ki42.0 nMPMID19683449BindingDB
pA29.68 nMPMID18298057ChEMBL
Ratio0.17 -PMID1851846ChEMBL

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