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GPCR

NameMu-type opioid receptor
SpeciesRattus norvegicus (Rat)
GeneOprm1
SynonymOpioid receptor B
opioid receptor
OP3
mu receptor
MOR-1
[ Show all ]
DiseaseN/A for non-human GPCRs
Length398
Amino acid sequenceMDSSTGPGNTSDCSDPLAQASCSPAPGSWLNLSHVDGNQSDPCGLNRTGLGGNDSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSTIEQQNSTRVRQNTREHPSTANTVDRTNHQLENLEAETAPLP
UniProtP33535
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL270
IUPHAR319
DrugBankN/A

Ligand

NameCHEMBL294616
Molecular formulaC30H39N5O7S2
IUPAC name(4S,7R,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
Molecular weight645.79
Hydrogen bond acceptor10
Hydrogen bond donor7
XlogP-0.6
Synonyms13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid
BDBM50001683
MCMMCRYPQBNCPH-DVKRWUGUSA-N
Inchi KeyMCMMCRYPQBNCPH-DVKRWUGUSA-N
Inchi IDInChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1
PubChem CID44299404
ChEMBLCHEMBL294616
IUPHARN/A
BindingDB50001683
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50<35000.0 nMPMID8201592BindingDB
IC50385.0 nMPMID2537426BindingDB,ChEMBL
IC50609.0 nMPMID9822547, PMID2153205, PMID1320122BindingDB,ChEMBL
IC50619.0 nMPMID1648137BindingDB,ChEMBL
IC50620.0 nMPMID8201592, PMID8289188BindingDB,ChEMBL
IC501300.0 nMPMID1851843BindingDB,ChEMBL
IC503700.0 nMPMID9397176BindingDB,ChEMBL
Ki610.0 nMPMID20560643, PMID20617791BindingDB,ChEMBL
Ki873.0 nMPMID2845081BindingDB
Ki873.0 nMPMID2845081, PMID2828622BindingDB,ChEMBL
Ki943.0 nMPMID8230106BindingDB,ChEMBL
Ki2018.0 nMPMID1311764BindingDB,ChEMBL
Ki2120.0 nMPMID20599386BindingDB,ChEMBL
Ki2820.0 nMPMID22325949ChEMBL
Potency0.01 -PMID8230106ChEMBL
Ratio73.0 -PMID8201592ChEMBL
Ratio116.0 -PMID2153205ChEMBL
Ratio380.0 -PMID1320122ChEMBL

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