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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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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

NameMLS001172392
Molecular formulaC16H17Cl2N3O
IUPAC name5,6-dichloro-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide
Molecular weight338.232
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP3.3
Synonyms5,6-dichloro-N-[2-(dimethylamino)-2-phenyl-ethyl]nicotinamide
cid_3432723
SMR000589034
5,6-dichloro-N-[2-(dimethylamino)-2-phenylethyl]-3-pyridinecarboxamide
HMS2878P11
[ Show all ]
Inchi KeyAEOFNTZWSKMVEO-UHFFFAOYSA-N
Inchi IDInChI=1S/C16H17Cl2N3O/c1-21(2)14(11-6-4-3-5-7-11)10-20-16(22)12-8-13(17)15(18)19-9-12/h3-9,14H,10H2,1-2H3,(H,20,22)
PubChem CID3432723
ChEMBLCHEMBL1388222
IUPHARN/A
BindingDB83416
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC501072.0 nM, PubChem BioAssay data setBindingDB,ChEMBL

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