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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

NameCHEMBL233054
Molecular formulaC25H33FN2O2
IUPAC name7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
Molecular weight412.549
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP4.5
SynonymsAHOJZWPBIHIALS-UHFFFAOYSA-N
7-(3-(4-fluoropiperidin-1-yl)propoxy)-4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline
BDBM50198593
SCHEMBL1036990
7-[3-(4-Fluoro-piperidin-1-yl)-propoxy]-4-(4-methoxy-phenyl)-2-methyl-1,2,3,4-tetrahydro-isoquinoline
Inchi KeyAHOJZWPBIHIALS-UHFFFAOYSA-N
Inchi IDInChI=1S/C25H33FN2O2/c1-27-17-20-16-23(30-15-3-12-28-13-10-21(26)11-14-28)8-9-24(20)25(18-27)19-4-6-22(29-2)7-5-19/h4-9,16,21,25H,3,10-15,17-18H2,1-2H3
PubChem CID11582342
ChEMBLCHEMBL233054
IUPHARN/A
BindingDB50198593
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Kd1.288 nMPMID17127059ChEMBL
Kd2.63 nMPMID17127059ChEMBL
Kd3.631 nMPMID17127059ChEMBL
Ki2.0 nMPMID17127059, PMID17107798PDSP,BindingDB,ChEMBL
Ki3.8 nMPMID17127059PDSP
Ki3.8 nMPMID17127059BindingDB,ChEMBL
Ki4.0 nMPMID17616397, PMID17127059PDSP,BindingDB,ChEMBL

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