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GPCR

NameHistamine H3 receptor
SpeciesHomo sapiens (Human)
GeneHRH3
SynonymHH3R
H3R
H3 receptor
GPCR97
G-protein coupled receptor 97
DiseaseObese insulin-resistant disorders
Excessive daytime sleepiness
Sleep disorders
Schizophrenia
Pain
[ Show all ]
Length445
Amino acid sequenceMERAPPDGPLNASGALAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSAFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMLLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGAREAAGPEPPPEAQPSPPPPPGCWGCWQKGHGEAMPLHRYGVGEAAVGAEAGEATLGGGGGGGSVASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSFTQRFRLSRDRKVAKSLAVIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHHSFRRAFTKLLCPQKLKIQPHSSLEHCWK
UniProtQ9Y5N1
Protein Data BankN/A
GPCR-HGmod modelQ9Y5N1
3D structure modelThis predicted structure model is from GPCR-EXP Q9Y5N1.
BioLiPN/A
Therapeutic Target DatabaseT64765
ChEMBLCHEMBL264
IUPHAR264
DrugBankBE0000968

Ligand

NameThioperamide
Molecular formulaC15H24N4S
IUPAC nameN-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
Molecular weight292.445
Hydrogen bond acceptor2
Hydrogen bond donor2
XlogP2.4
SynonymsAKOS030228083
L000596
N-Cyclohexyl-4-(1H-imidazol-5-yl)-1-piperidinecarbothioamide
NCGC00015988-05
Thioperamide maleate
[ Show all ]
Inchi KeyQKDDJDBFONZGBW-UHFFFAOYSA-N
Inchi IDInChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
PubChem CID3035905
ChEMBLCHEMBL260374
IUPHAR1267
BindingDB22914
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Activity-0.71 -PMID19317445ChEMBL
EC5039.81 nMPMID21348462BindingDB,ChEMBL
EC5097.72 nMPMID19317445, PMID19791743BindingDB,ChEMBL
EC5098.0 nMPMID19317445BindingDB
EC50100.0 nMMedChemComm, (2010) 1:1:39ChEMBL
IC5016.0 nMPMID16942032BindingDB,ChEMBL
IC50120.0 nMPMID23978359ChEMBL
IC50517.5 nMPMID22019465ChEMBL
IC50518.0 nMPMID22019465BindingDB
Inhibition98.0 %PMID20397706, PMID16942032ChEMBL
Intrinsic activity-0.59 -PMID27007611ChEMBL
Kb78.0 nMPMID27007611ChEMBL
Kd43.65 nMPMID15771465BindingDB,ChEMBL
Kd63.1 nMPMID19577344ChEMBL
Ki<10000.0 nMPMID10347254PDSP,BindingDB
Ki14.0 nMPMID15139761, PMID15634025BindingDB,ChEMBL
Ki19.9 - 79.4 nMPMID12606603, PMID15294456, PMID10869375, PMID11284713, PMID11714875, PMID11090094, PMID12393057IUPHAR
Ki25.0 nMPMID12954048, PMID11179434PDSP,BindingDB,ChEMBL
Ki28.84 nMPMID15771465BindingDB,ChEMBL
Ki29.51 nMPMID21348462BindingDB,ChEMBL
Ki31.62 nMPMID19524331BindingDB,ChEMBL
Ki39.81 nMPMID15466448BindingDB
Ki39.8107 nMPMID15466448PDSP
Ki50.0 nMPMID15947036BindingDB
Ki50.12 nMPMID19414267, PMID21062081BindingDB,ChEMBL
Ki51.1 nMPMID20397706, PMID16942032BindingDB,ChEMBL
Ki58.0 nMPMID10869375PDSP,BindingDB
Ki60.0 nMPMID19846299, PMID12672253, PMID21498080, PMID11294398BindingDB,ChEMBL
Ki61.3 nMPMID15033391PDSP,BindingDB
Ki63.0 nMPMID19577344BindingDB,ChEMBL
Ki63.1 nMPMID19773175ChEMBL
Ki66.0693 nMPMID11714875, PMID12606603PDSP
Ki66.07 nMPMID11714875, PMID12606603, PMID18683917BindingDB,ChEMBL
Ki70.79 nMPMID24650714ChEMBL
Ki71.0 nMPMID24650714BindingDB
Ki72.0 nMPMID15634000, PMID18683917BindingDB,ChEMBL
Ki72.44 nMPMID15634000, PMID12606603, PMID18683917BindingDB,ChEMBL
Ki72.4436 nMPMID12606603PDSP
Ki72.6 nMPMID15033391BindingDB
Ki158.49 nMMedChemComm, (2010) 1:1:39ChEMBL
Ki602.56 nMPMID23891186ChEMBL
pKb6.1 -PMID18683917ChEMBL
pKb6.82 -PMID15634000, PMID18683917ChEMBL
pKb7.01 -MedChemComm, (2014) 5:1:72ChEMBL
pKb7.39 -PMID18683917ChEMBL
Ratio9.0 -PMID11294398ChEMBL

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