Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE WDL-RF ATPbind DockRMSD DeepMSA FASPR

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

You can:

GPCR

NameKappa-type opioid receptor
SpeciesHomo sapiens (Human)
GeneOPRK1
SynonymKappa receptor
KOR-1
K-OR-1
OP2
KOPr
[ Show all ]
DiseaseUnspecified
Substance dependence
Pain
Opiate dependence
Obesity
[ Show all ]
Length380
Amino acid sequenceMDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV
UniProtP41145
Protein Data Bank6b73, 4djh
GPCR-HGmod modelP41145
3D structure modelThis structure is from PDB ID 6b73.
BioLiPBL0402243,BL0402245, BL0402244,BL0402246, BL0224693,BL0224694
Therapeutic Target DatabaseT60693
ChEMBLCHEMBL237
IUPHAR318
DrugBankBE0000632

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
Activity51.0 -PMID7515442ChEMBL
Activity101.6 %PMID26035635, PMID21667972ChEMBL
EC506.6 nMPMID12747782BindingDB,ChEMBL
EC5010.0 nMPMID17407276BindingDB,ChEMBL
Emax25.0 %PMID17407276ChEMBL
IC501.5 nMPMID11585443BindingDB,ChEMBL
IC5049.8 nMPMID12747782ChEMBL
IC5050.0 nMPMID12747782BindingDB
IC5075.0 nMDrugMatrix in vitro pharmacology dataChEMBL
IC50182.0 nMN/ABindingDB
IC50320.0 nMPMID17407276BindingDB,ChEMBL
IC50616.0 nMN/ABindingDB
IC50704.0 nMN/ABindingDB
Imax55.0 %PMID17407276ChEMBL
Inhibition105.6 %PMID23659286ChEMBL
Ke10.0 nMPMID20055417ChEMBL
Ke11.0 nMPMID21570305ChEMBL
Ki0.25 nMPMID21482470ChEMBL
Ki0.25 nMPMID21482470BindingDB
Ki1.1 nMPMID17407276BindingDB,ChEMBL
Ki1.2 nMPMID10741545, PMID19027293BindingDB,ChEMBL
Ki2.3 nMPMID8114680BindingDB
Ki2.5 nMPMID9686407BindingDB
Ki2.51188 - 25.1189 nMPMID9686407, PMID7869844, PMID7624359, PMID9262330IUPHAR
Ki3.0 nMPMID20055417BindingDB,ChEMBL
Ki4.467 nMPMID19527931ChEMBL
Ki4.5 nMPMID19527931BindingDB
Ki9.2 nMPMID18313920, PMID14643346, PMID17149859, PMID17149858BindingDB,ChEMBL
Ki9.2 nMPMID14643346BindingDB
Ki10.7 nMPMID12747782ChEMBL
Ki11.0 nMPMID12747782BindingDB
Ki13.8 nMPMID7932177BindingDB
Ki14.7 nMPMID20441176ChEMBL
Ki15.0 nMPMID20441176, MedChemComm, (2016) 7:2:317BindingDB,ChEMBL
Ki30.0 nMDrugMatrix in vitro pharmacology dataChEMBL
Ki362.0 nMPMID25268943BindingDB,ChEMBL
Ki1000.0 nMPMID7932177BindingDB
Max inhibition98.0 %PMID12747782ChEMBL
Max stimulation30.0 %PMID12747782ChEMBL
pKb7.14 -PMID19527931ChEMBL

yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218