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GPCR

NameKappa-type opioid receptor
SpeciesMus musculus (Mouse)
GeneOprk1
SynonymMSL-1
KOR-1
KOPr
KOP
Kappa receptor
[ Show all ]
DiseaseN/A for non-human GPCRs
Length380
Amino acid sequenceMESPIQIFRGDPGPTCSPSACLLPNSSSWFPNWAESDSNGSVGSEDQQLESAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSAVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLASSVGISAIVLGGTKVREDVDVIECSLQFPDDEYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITKLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPVLYAFLDENFKRCFRDFCFPIKMRMERQSTNRVRNTVQDPASMRDVGGMNKPV
UniProtP33534
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4329
IUPHAR318
DrugBankN/A

Ligand

NameCHEMBL308813
Molecular formulaC42H36Cl2N4O6S
IUPAC name5-[[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Molecular weight795.732
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP4.0
SynonymsCHEMBL1907786
5-{3-[3-((S)-1-{[2-(3,4-Dichloro-phenyl)-acetyl]-methyl-amino}-2-pyrrolidin-1-yl-ethyl)-phenyl]-thioureido}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid
BDBM50290072
BDBM50369225
3,4-Dichloro-N-methyl-N-[(S)-alpha-(pyrrolizinomethyl)-3-[3-[3-carboxy-4-(3-oxo-6-hydroxy-3H-xanthen-9-yl)phenyl]thioureido]benzyl]benzeneacetamide
Inchi KeyBNQHZDZAQDLXCJ-PSXMRANNSA-N
Inchi IDInChI=1S/C42H36Cl2N4O6S/c1-47(39(51)18-24-7-14-34(43)35(44)17-24)36(23-48-15-2-3-16-48)25-5-4-6-26(19-25)45-42(55)46-27-8-11-30(33(20-27)41(52)53)40-31-12-9-28(49)21-37(31)54-38-22-29(50)10-13-32(38)40/h4-14,17,19-22,36,49H,2-3,15-16,18,23H2,1H3,(H,52,53)(H2,45,46,55)/t36-/m1/s1
PubChem CID10676779
ChEMBLCHEMBL308813
IUPHARN/A
BindingDB50290072, 50369225
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC501.2 nMPMID8648612BindingDB

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