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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

NameCHEMBL551964
Molecular formulaC27H25N5O2
IUPAC name2-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]piperazin-1-yl]quinoline-6-carbonitrile
Molecular weight451.53
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP4.3
Synonyms2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f]quinolin-2-yl]methyl}piperazin-1-yl)-quinoline-6-carbonitrile
BDBM50295052
SCHEMBL5912876
Inchi KeyAIBSVCNXTNBLRF-NRFANRHFSA-N
Inchi IDInChI=1S/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3/t21-/m0/s1
PubChem CID44192200
ChEMBLCHEMBL551964
IUPHARN/A
BindingDB50295052
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50102.1 nMPMID19719241BindingDB,ChEMBL
Imax88.6 %PMID19719241ChEMBL
Ki3.7 nMPMID19719241BindingDB,ChEMBL

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