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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

NameCHEMBL574175
Molecular formulaC29H29ClN2O3
IUPAC name(4R,4aS,7aR,12bR)-4a-[3-(4-chlorophenyl)prop-2-ynylamino]-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular weight489.012
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP4.7
SynonymsBDBM50299727
N-Cyclopropylmethyl-14beta-[3''-(4''''-chlorophenyl)-propargylamino]-7,8-dihydronormorphinone
Inchi KeyAJQMWPWKTSOHEA-ZLPBPMGLSA-N
Inchi IDInChI=1S/C29H29ClN2O3/c30-21-8-5-18(6-9-21)2-1-14-31-29-12-11-23(34)27-28(29)13-15-32(17-19-3-4-19)24(29)16-20-7-10-22(33)26(35-27)25(20)28/h5-10,19,24,27,31,33H,3-4,11-17H2/t24-,27+,28+,29-/m1/s1
PubChem CID44541248
ChEMBLCHEMBL574175
IUPHARN/A
BindingDB50299727
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ke2.5 nMPMID19842669ChEMBL
Ki2.89 nMPMID19842669ChEMBL
Ki2.9 nMPMID19842669BindingDB

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