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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

NameCHEMBL38576
Molecular formulaC21H24Cl2N2O
IUPAC name2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
Molecular weight391.336
Hydrogen bond acceptor2
Hydrogen bond donor0
XlogP4.6
SynonymsNCGC00024784-01
(S)-2-(3,4-dichlorophenyl)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide
BRD-K73290745-003-01-8
Tocris-0778
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
[ Show all ]
Inchi KeyAEJOEPSMZCEYJN-HXUWFJFHSA-N
Inchi IDInChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1
PubChem CID3082718
ChEMBLCHEMBL38576
IUPHARN/A
BindingDB50007344
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC500.3 nMPMID18487043, PMID15863335ChEMBL
EC500.3 nMPMID18487043, PMID15863335BindingDB
EC500.4 nMPMID18524591BindingDB,ChEMBL
Ki0.04 nMPMID15863335BindingDB
Ki0.04 nMPMID15863335ChEMBL
Ki0.043 nMPMID15713370BindingDB,ChEMBL
Ki0.044 nMPMID18487043ChEMBL
Ki0.044 nMPMID18487043BindingDB
Ki0.054 nMPMID11086731BindingDB
Ki0.054 nMPMID11086731ChEMBL
Ratio2.31 -PMID8893842ChEMBL

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