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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 CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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GPCR

NameDelta-type opioid receptor
SpeciesHomo sapiens (Human)
GeneOPRD1
SynonymDOP
OP1
DOR-1
DOR
D-OR-1
[ Show all ]
DiseaseUrinary incontinence
Rheumatoid arthritis
Premature ejaculation
Pain
Overactive bladder disorder
[ Show all ]
Length372
Amino acid sequenceMEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGRPDPSSFSRAREATARERVTACTPSDGPGGGAAA
UniProtP41143
Protein Data Bank4n6h, 4rwd, 4rwa
GPCR-HGmod modelP41143
3D structure modelThis structure is from PDB ID 4n6h.
BioLiPBL0265712, BL0265705,BL0265706,BL0265707,, BL0303699,BL0303701, BL0303698,BL0303700, BL0303696,BL0303697
Therapeutic Target DatabaseT58992
ChEMBLCHEMBL236
IUPHAR317
DrugBankBE0000420

Ligand

NameAC1MHY5M
Molecular formulaC26H26N2O3
IUPAC name(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
Molecular weight414.505
Hydrogen bond acceptor4
Hydrogen bond donor3
XlogP3.3
Synonyms(21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
(8R)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol
BDBM21864
Inchi KeyWIYUZYBFCWCCQJ-XEWUMVRVSA-N
Inchi IDInChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
PubChem CID3034754
ChEMBLN/A
IUPHARN/A
BindingDB21864
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC500.11 nMPMID12825957, PMID12672258BindingDB
IC500.32 nMPMID1335078BindingDB
IC500.39 nMPMID19282177BindingDB
Ki0.02 nMPMID8114680BindingDB
Ki0.03 nMPMID1333013BindingDB
Ki0.03 nMPMID7853332, PMID2160538BindingDB
Ki0.031 nMPMID1648136BindingDB
Ki0.04 nMPMID12565965BindingDB
Ki0.062 nMPMID14998329, PMID12431065, PMID10229636BindingDB
Ki0.07 nMPMID14711299BindingDB
Ki0.14 nMPMID19282177BindingDB
Ki0.15 nMPMID11294396BindingDB
Ki0.16 nMPMID12930147BindingDB
Ki0.2 nMPMID15588100, PMID12672258, PMID15456250, PMID11784158, PMID12825957BindingDB
Ki0.2 nMPMID9686407BindingDB
Ki0.22 nMPMID11597422BindingDB
Ki0.24 nMPMID12930147BindingDB
Ki0.46 nMPMID21621410BindingDB
Ki0.5 nMPMID21621410BindingDB
Ki1.04 nMPMID7932177BindingDB
Ki2.0 nMPMID19595591BindingDB

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