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GPCR

NameKappa-type opioid receptor
SpeciesCavia porcellus (Guinea pig)
GeneOPRK1
SynonymKOR-1
K-OR-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

NameCHEMBL97246
Molecular formulaC22H25N3OS
IUPAC name2-(3-isothiocyanatophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
Molecular weight379.522
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP4.8
SynonymsBDBM50039968
2-(3-Isothiocyanato-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
3-Isothiocyanato-N-methyl-N-[(S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]benzeneacetamide
Inchi KeyAQNKJLVANZELEX-OAQYLSRUSA-N
Inchi IDInChI=1S/C22H25N3OS/c1-24(22(26)15-18-8-7-11-20(14-18)23-17-27)21(16-25-12-5-6-13-25)19-9-3-2-4-10-19/h2-4,7-11,14,21H,5-6,12-13,15-16H2,1H3/t21-/m1/s1
PubChem CID10022640
ChEMBLCHEMBL97246
IUPHARN/A
BindingDB50039968
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Binding24.0 %PMID8071934ChEMBL
Binding38.0 %PMID8071934ChEMBL
Binding43.0 %PMID8071934ChEMBL
Binding45.0 %PMID8071934ChEMBL
Binding50.0 %PMID8071934ChEMBL
Binding51.0 %PMID8071934ChEMBL
Binding61.0 %PMID8071934ChEMBL
Binding62.0 %PMID8071934ChEMBL
Binding79.0 %PMID8071934ChEMBL
IC503.3 nMPMID8071934BindingDB,ChEMBL

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