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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

NameD(4) dopamine receptor
SpeciesHomo sapiens (Human)
GeneDRD4
SynonymD4 receptor
D4R
Dopamine D4 receptor
dopamine receptor 4
d(2C) dopamine receptor
DiseaseErectile dysfunction
Psychotic disorders
Schizophrenia
Length467
Amino acid sequenceMGNRSTADADGLLAGRGPAAGASAGASAGLAGQGAAALVGGVLLIGAVLAGNSLVCVSVATERALQTPTNSFIVSLAAADLLLALLVLPLFVYSEVQGGAWLLSPRLCDALMAMDVMLCTASIFNLCAISVDRFVAVAVPLRYNRQGGSRRQLLLIGATWLLSAAVAAPVLCGLNDVRGRDPAVCRLEDRDYVVYSSVCSFFLPCPLMLLLYWATFRGLQRWEVARRAKLHGRAPRRPSGPGPPSPTPPAPRLPQDPCGPDCAPPAPGLPRGPCGPDCAPAAPGLPPDPCGPDCAPPAPGLPQDPCGPDCAPPAPGLPRGPCGPDCAPPAPGLPQDPCGPDCAPPAPGLPPDPCGSNCAPPDAVRAAALPPQTPPQTRRRRRAKITGRERKAMRVLPVVVGAFLLCWTPFFVVHITQALCPACSVPPRLVSAVTWLGYVNSALNPVIYTVFNAEFRNVFRKALRACC
UniProtP21917
Protein Data Bank5wiv, 5wiu
GPCR-HGmod modelP21917
3D structure modelThis structure is from PDB ID 5wiv.
BioLiPBL0394824, BL0394826, BL0394825
Therapeutic Target DatabaseT24983
ChEMBLCHEMBL219
IUPHAR217
DrugBankBE0009376, BE0000389

Ligand

NamePD-168077
Molecular formulaC20H22N4O
IUPAC nameN-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide
Molecular weight334.423
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP3.0
SynonymsBPBio1_001301
DTXSID7044007
n-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methyl-benzamide
NCGC00024977-02
PD168077
[ Show all ]
Inchi KeyDNULYRGWTFLJQL-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
PubChem CID3645619
ChEMBLCHEMBL45244
IUPHAR975
BindingDB50058225
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC508.3 nMPMID17149874, PMID16913699BindingDB,ChEMBL
EC5017.0 nMPMID9191952BindingDB,ChEMBL
Efficacy51.0 %PMID17149874ChEMBL
Efficacy60.0 %PMID16913699ChEMBL
Ki8.7 nMPMID9191952BindingDB,ChEMBL
Ki8.71 nMPMID15808487BindingDB,ChEMBL
Ki9.0 nMPMID11206464BindingDB,ChEMBL
Ki16.98 nMPMID15808487BindingDB,ChEMBL
Max effect80.0 %PMID9191952ChEMBL

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