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GPCR

NameKappa-type opioid receptor
SpeciesCavia porcellus (Guinea pig)
GeneOPRK1
SynonymK-OR-1
KOR-1
DiseaseN/A for non-human GPCRs
Length380
Amino acid sequenceMGRRRQGPAQPASELPARNACLLPNGSAWLPGWAEPDGNGSAGPQDEQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIILGGTKVREDVDIIECSLQFPDDDYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPIKMRMERQSTSRVRNTVQDPAYMRNVDGVNKPV
UniProtP41144
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3952
IUPHARN/A
DrugBankN/A

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
SynonymsNaltrexona [INN-Spanish]
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(oxidanyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;hydrochloride
Naltrexone (transdermal, alcohol/opioid dependence), Syntropharma
3,14-dihydroxy-17-(cyclopropylmethyl)-4,5alpha-epoxymorphinan-6-one
Naltrexone [USAN:BAN:INN]
[ 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
Dose ratio23.9 -PMID2409281ChEMBL
IC500.5 nMPMID7853350BindingDB
IC500.5 nMPMID7853350ChEMBL
IC500.53 nMPMID7996538BindingDB
IC500.53 nMPMID7996538ChEMBL
IC505.97 nMPMID1322988ChEMBL
IC506.0 nMPMID1322988BindingDB
IC509.5 nMPMID1652019, PMID1335078, PMID1320121BindingDB,ChEMBL
IC5047.0 nMPMID1322988BindingDB
IC5047.2 nMPMID1322988ChEMBL
IC50 ratio19.3 -PMID2160538ChEMBL
Ke2.06 nMPMID12723940ChEMBL
Ke5.5 -PMID1851846ChEMBL
Ke5.5 nMPMID8627605, PMID2160538, PMID1648136, PMID2832604, PMID2838632ChEMBL
Ke37.0 nMPMID8627605ChEMBL
Ki0.31 nMPMID12749896, PMID11425545ChEMBL
Ki0.31 nMPMID12749896, PMID11425545BindingDB
Ki0.373 nMPMID20483601, PMID19349178, PMID21641219, PMID18755589, PMID19962305ChEMBL
Ki0.6 nMPMID17004724, PMID19253983BindingDB
Ki0.6 nMPMID17004724, PMID19253983, PMID9686407BindingDB,ChEMBL
Ki0.702 nMPMID21889335ChEMBL
Ki1.1 nMPMID9057861BindingDB,ChEMBL
Ki2.05 nMPMID9767649, PMID9873693, PMID9857089ChEMBL
Ki2.06 nMPMID9599247ChEMBL
Ki2.1 nMPMID9767649, PMID9599247, PMID9873693, PMID9857089BindingDB
Ki2.2 nMPMID14998329BindingDB,ChEMBL
Ki2.8 nMPMID1322988BindingDB
Ki2.81 nMPMID1322988ChEMBL
Ki3.9 nMPMID8410998, PMID9873693, PMID9767649BindingDB,ChEMBL
Ki4.7 nMPMID12723940, PMID9857089, PMID9599247, PMID9873693, PMID9767649BindingDB
Ki4.71 nMPMID9599247, PMID9857089, PMID9873693, PMID12723940, PMID9767649ChEMBL
Ki4.8 nMPMID2879914BindingDB,ChEMBL
Ki6.0 nMPMID8057274, PMID8410999BindingDB,ChEMBL
Ki7.0 nMPMID10479286BindingDB,ChEMBL
Ki8.5 nMPMID2409281BindingDB,ChEMBL
Ki8.7 nMPMID2167979BindingDB,ChEMBL
Ki16.8 nMPMID1322988ChEMBL
Ki17.0 nMPMID1322988BindingDB
Ki20.0 nMPMID2160538, PMID1648136BindingDB,ChEMBL
Ki36.0 nMPMID8627605BindingDB,ChEMBL
Ki44.2 nMPMID20056539ChEMBL
Ki198.0 -PMID1851846ChEMBL
Ratio0.54 -PMID1851846ChEMBL

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