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GPCR

NameKappa-type opioid receptor
SpeciesRattus norvegicus (Rat)
GeneOprk1
SynonymK-OR-1
kappa receptor
KOP
KOPr
KOR-1
[ Show all ]
DiseaseN/A for non-human GPCRs
Length380
Amino acid sequenceMESPIQIFRGEPGPTCAPSACLLPNSSSWFPNWAESDSNGSVGSEDQQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSAVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLASSVGISAIVLGGTKVREDVDVIECSLQFPDDEYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITKLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAVLSSYYFCIALGYTNSSLNPVLYAFLDENFKRCFRDFCFPIKMRMERQSTNRVRNTVQDPASMRDVGGMNKPV
UniProtP34975
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3614
IUPHAR318
DrugBankN/A

Ligand

NameCHEMBL3634916
Molecular formulaC68H105N23O13
IUPAC name(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
Molecular weight1452.74
Hydrogen bond acceptor18
Hydrogen bond donor20
XlogP-3.6
SynonymsBDBM50133216
Inchi KeyABLBVXXQFFWRTE-GTPRAIOTSA-N
Inchi IDInChI=1S/C68H105N23O13/c1-3-40(2)56(64(103)88-48(23-14-32-80-68(76)77)65(104)91-33-15-24-52(91)63(102)85-45(57(71)96)20-10-11-29-69)90-60(99)47(22-13-31-79-67(74)75)86-59(98)46(21-12-30-78-66(72)73)87-62(101)51(36-53(70)93)89-61(100)50(35-41-16-6-4-7-17-41)84-55(95)39-82-54(94)38-83-58(97)49(34-42-25-27-44(92)28-26-42)81-37-43-18-8-5-9-19-43/h4-9,16-19,25-28,40,45-52,56,81,92H,3,10-15,20-24,29-39,69H2,1-2H3,(H2,70,93)(H2,71,96)(H,82,94)(H,83,97)(H,84,95)(H,85,102)(H,86,98)(H,87,101)(H,88,103)(H,89,100)(H,90,99)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/t40-,45-,46-,47-,48-,49-,50-,51+,52-,56-/m0/s1
PubChem CID122196439
ChEMBLCHEMBL3634916
IUPHARN/A
BindingDB50133216
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
FC0.23 -PMID26491810ChEMBL
Ki412.0 nMPMID26491810BindingDB,ChEMBL

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