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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

Namenaltrexone
Molecular formulaC20H23NO4
IUPAC name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular weight341.407
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP1.9
SynonymsSPBio_002071
CS-0880
Vivitrol (TN)
DSSTox_CID_26313
HMS2089O11
[ Show all ]
Inchi KeyDQCKKXVULJGBQN-XFWGSAIBSA-N
Inchi IDInChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
PubChem CID5360515
ChEMBLCHEMBL19019
IUPHAR1639
BindingDB50000787, 60212
DrugBankDB00704

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
Affinity6.0 -PMID8410999ChEMBL
EC504.4 nMPMID24144240ChEMBL
EC505.4 nMPMID12825957, PMID12672258, PMID24973818BindingDB
EC505.44 Ke nM-1PMID12672258ChEMBL
EC505.44 nMPMID12825957, PMID24973818ChEMBL
EC5021.0 nMPMID19282177BindingDB,ChEMBL
Emax5.6 %PMID24144240ChEMBL
Emax14.0 %PMID19282177ChEMBL
IC505.4 nMPMID17004724BindingDB
IC505.44 nMPMID17004724ChEMBL
IC5010.0 nMPMID7996538, PMID7853350BindingDB,ChEMBL
IC5015.0 nMPMID1335078, PMID1320121BindingDB,ChEMBL
IC50130.0 nMPMID19282177BindingDB,ChEMBL
IC50251.0 nMDrugMatrix in vitro pharmacology dataChEMBL
IC50 ratio10.5 -PMID8627605, PMID1851846ChEMBL
Imax88.0 %PMID19282177ChEMBL
Kb11.06 nMPMID17980586ChEMBL
Kd1.585 nMPMID18298057ChEMBL
Ke2.1 nMPMID18298057ChEMBL
Ke5.4 nMPMID16913723, PMID19253983ChEMBL
Ke5.44 nMPMID15456250ChEMBL
Ke19.3 nMPMID12723940ChEMBL
Ke24.0 nMPMID2838632ChEMBL
Ke60.7 nMPMID16366600, PMID17685652ChEMBL
Ke61.0 nMPMID21116435ChEMBL
Ke ratio36.0 -PMID8627605ChEMBL
Ke ratio58.0 -PMID8627605ChEMBL
Ki6.5 nMPMID17004724BindingDB,ChEMBL
Ki6.6 nMPMID2409281BindingDB,ChEMBL
Ki9.4 nMPMID2879914BindingDB,ChEMBL
Ki10.0 nMPMID9686407IUPHAR
Ki10.8 nMPMID16913723, PMID12672258, PMID12825957, PMID17887741, PMID9686407, PMID17004724, PMID15456250, PMID24973818BindingDB,ChEMBL
Ki11.0 nMPMID16913723, PMID11425545, PMID19253983, PMID12672258, PMID12749896, PMID9057861, PMID12825957, PMID17887741, PMID17004724, PMID24973818, PMID17720493, PMID15456250BindingDB,ChEMBL
Ki11.06 nMPMID17720493ChEMBL
Ki14.0 nMPMID17149859, PMID17149858BindingDB,ChEMBL
Ki16.0 nMPMID19683449, PMID17980586, PMID17720493BindingDB
Ki16.31 nMPMID19683449, PMID18298057, PMID17980586, PMID17720493ChEMBL
Ki19.0 nMPMID9857089, PMID9873693, PMID9599247, PMID9767649BindingDB
Ki19.3 nMPMID9767649, PMID9873693, PMID9599247, PMID9857089ChEMBL
Ki20.0 nMPMID8627605BindingDB,ChEMBL
Ki25.0 nMPMID21193310BindingDB
Ki25.12 nMPMID21193310ChEMBL
Ki36.0 nMPMID2160538, PMID1648136BindingDB,ChEMBL
Ki38.0 nMPMID17407276BindingDB,ChEMBL
Ki60.0 nMPMID15808478, PMID19282177, PMID19027293BindingDB,ChEMBL
Ki66.8 nMPMID19683449ChEMBL
Ki67.0 nMPMID19683449BindingDB
Ki88.0 nMDrugMatrix in vitro pharmacology dataChEMBL
Ki94.9 nMPMID12723940, PMID9857089ChEMBL
Ki95.0 nMPMID12723940, PMID9857089BindingDB
Ki95.46 nMPMID23721804ChEMBL
Ki95.5 nMPMID24144240ChEMBL
Ki117.0 nMPMID19199782, PMID19217280BindingDB,ChEMBL
Ki117.06 nMPMID19199782ChEMBL
Ki149.0 nMPMID8114680BindingDB
Ki364.0 -PMID1851846ChEMBL

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