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GPCR

NameDelta-type opioid receptor
SpeciesHomo sapiens (Human)
GeneOPRD1
SynonymD-OR-1
DOR
opioid receptor
OP1
DOP
[ Show all ]
DiseaseCough
Overactive bladder disorder
Bladder disease
Moderate-to-severe pain
Diarrhea-predominant IBS
[ Show all ]
Length372
Amino acid sequenceMEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGRPDPSSFSRAREATARERVTACTPSDGPGGGAAA
UniProtP41143
Protein Data Bank4rwd, 4rwa, 4n6h
GPCR-HGmod modelP41143
3D structure modelThis structure is from PDB ID 4rwd.
BioLiPBL0303696,BL0303697, BL0265712, BL0265705,BL0265706,BL0265707,, BL0303699,BL0303701, BL0303698,BL0303700
Therapeutic Target DatabaseT58992
ChEMBLCHEMBL236
IUPHAR317
DrugBankBE0000420

Ligand

NameCHEMBL3616881
Molecular formulaC82H115N23O18S
IUPAC name(2S)-2-[[1-[(3R)-2-[(2S)-2-[[2-[[2-[[1-[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-carbamimidamidopentanoic acid
Molecular weight1743.03
Hydrogen bond acceptor23
Hydrogen bond donor23
XlogP-3.8
SynonymsBDBM50121662
Inchi KeyPSFLEBIVFDMOMW-IFIDKLSVSA-N
Inchi IDInChI=1S/C82H115N23O18S/c1-45(95-69(112)54(83)34-47-25-27-51(107)28-26-47)68(111)93-40-66(109)96-58(35-46-14-3-2-4-15-46)71(114)98-55(20-9-29-90-80(84)85)70(113)99-56(21-10-30-91-81(86)87)75(118)102-32-12-24-62(102)77(120)104-43-52(108)38-63(104)73(116)94-41-67(110)97-59(39-53-19-13-33-124-53)72(115)101-60(44-106)76(119)103-42-50-18-6-5-16-48(50)36-65(103)78(121)105-61-23-8-7-17-49(61)37-64(105)74(117)100-57(79(122)123)22-11-31-92-82(88)89/h2-6,13-16,18-19,25-28,33,45,49,52,54-65,106-108H,7-12,17,20-24,29-32,34-44,83H2,1H3,(H,93,111)(H,94,116)(H,95,112)(H,96,109)(H,97,110)(H,98,114)(H,99,113)(H,100,117)(H,101,115)(H,122,123)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t45-,49?,52?,54+,55-,56+,57+,58+,59?,60+,61?,62+,63?,64?,65-/m1/s1
PubChem CID122189857
ChEMBLCHEMBL3616881
IUPHARN/A
BindingDB50121662
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
IC504168.69 nMPMID26316468ChEMBL
IC504169.0 nMPMID26316468BindingDB
Ki1700.0 nMPMID26316468BindingDB,ChEMBL

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