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GPCR

Name5-hydroxytryptamine receptor 1A
SpeciesHomo sapiens (Human)
GeneHTR1A
Synonym5-HT-1A
5-HT1A
serotonin receptor 1A
5-HT1A receptor
5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled
[ Show all ]
DiseaseUrinary incontinence
Generalized anxiety disorder
Generalized anxiety disorder; Social phobia
Hypertension
Hypoactive sexual desire disorder
[ Show all ]
Length422
Amino acid sequenceMDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ
UniProtP08908
Protein Data BankN/A
GPCR-HGmod modelP08908
3D structure modelThis predicted structure model is from GPCR-EXP P08908.
BioLiPN/A
Therapeutic Target DatabaseT78709
ChEMBLCHEMBL214
IUPHAR1
DrugBankBE0000291

Ligand

NameBmy-7378
Molecular formulaC22H31N3O3
IUPAC name8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
Molecular weight385.508
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP2.8
SynonymsNCGC00015126-08
ZINC53064442
21102-94-3
8-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-8-aza-spiro[4.5]decane-7,9-dione
BCP9000439
[ Show all ]
Inchi KeyAYYCFGDXLUPJAQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3
PubChem CID2419
ChEMBLCHEMBL13647
IUPHAR9
BindingDB50026917
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
%max26.0 -PMID18817363ChEMBL
Activity0.3 -PMID15055991ChEMBL
Emax26.0 %PMID23252794, PMID22145629, PMID27689727, PMID20185311ChEMBL
Emax26.0 -PMID15686938ChEMBL
Emax100.0 %PMID20605276ChEMBL
IC5010.0 - 158.489 nMPMID9048968IUPHAR
Ki0.37 nMPMID23252794BindingDB
Ki0.3715 nMPMID18817363, PMID11931617, PMID23252794ChEMBL
Ki0.372 nMPMID18817363BindingDB
Ki0.46 nMPMID15828846BindingDB,ChEMBL
Ki0.8 nMPMID15055991BindingDB,ChEMBL
Ki0.9333 nMPMID10514291ChEMBL
Ki1.259 nMPMID20605276, PMID20185311, PMID15686938, PMID27689727, PMID22145629ChEMBL
Ki1.26 nMPMID20605276, PMID22145629, PMID20185311BindingDB
Ki1.3 nMPMID27689727BindingDB
Ki1.7 nMPMID9871765BindingDB
Ki1.738 nMPMID9822553ChEMBL
Ki ratio8.9 -PMID7562940ChEMBL
Max26.0 %PMID10514291ChEMBL
pD27.83 -PMID20605276ChEMBL
pD29.27 -PMID18817363, PMID15686938, PMID10514291, PMID22145629, PMID20185311, PMID23252794, PMID27689727ChEMBL
Ratio1.0 -PMID15055991ChEMBL

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