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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

NameHistamine H1 receptor
SpeciesHomo sapiens (Human)
GeneHRH1
SynonymHH1R
H1R
Hisr
H1 receptor
DiseaseVertigo's disease; Meniere's disease
Ocular allergy
Obesity
Nausea; Vomiting
Insomnia; Anxiety disorder
[ Show all ]
Length487
Amino acid sequenceMSLPNSSCLLEDKMCEGNKTTMASPQLMPLVVVLSTICLVTVGLNLLVLYAVRSERKLHTVGNLYIVSLSVADLIVGAVVMPMNILYLLMSKWSLGRPLCLFWLSMDYVASTASIFSVFILCIDRYRSVQQPLRYLKYRTKTRASATILGAWFLSFLWVIPILGWNHFMQQTSVRREDKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYAKIYKAVRQHCQHRELINRSLPSFSEIKLRPENPKGDAKKPGKESPWEVLKRKPKDAGGGSVLKSPSQTPKEMKSPVVFSQEDDREVDKLYCFPLDIVHMQAAAEGSSRDYVAVNRSHGQLKTDEQGLNTHGASEISEDQMLGDSQSFSRTDSDTTTETAPGKGKLRSGSNTGLDYIKFTWKRLRSHSRQYVSGLHMNRERKAAKQLGFIMAAFILCWIPYFIFFMVIAFCKNCCNEHLHMFTIWLGYINSTLNPLIYPLCNENFKKTFKRILHIRS
UniProtP35367
Protein Data Bank3rze
GPCR-HGmod modelP35367
3D structure modelThis structure is from PDB ID 3rze.
BioLiPBL0202178, BL0202179, BL0202180
Therapeutic Target DatabaseT77913
ChEMBLCHEMBL231
IUPHAR262
DrugBankBE0000442

Ligand

NameCHEMBL3959919
Molecular formulaC22H26Cl2N2O2S
IUPAC name5-chloro-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzothiazole;hydrochloride
Molecular weight453.422
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogPNone
SynonymsBDBM50199132
SCHEMBL20359338
Inchi KeyCIEYQJXJQBPJAX-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H25ClN2O2S.ClH/c1-26-19-11-15-8-10-25(14-16(15)12-20(19)27-2)9-4-3-5-22-24-18-13-17(23)6-7-21(18)28-22;/h6-7,11-13H,3-5,8-10,14H2,1-2H3;1H
PubChem CID134154679
ChEMBLCHEMBL3959919
IUPHARN/A
BindingDB50199132
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessPartition coefficient log P of this ligand is not available.

Experimental Data

ParameterValueReferenceDatabase source
Ki323.59 nMPMID27717652ChEMBL
Ki324.0 nMPMID27717652BindingDB
Ki327.0 nMPMID27717652BindingDB,ChEMBL

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