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GPCR

Name5-hydroxytryptamine receptor 2A
SpeciesHomo sapiens (Human)
GeneHTR2A
Synonym5-HT-2
serotonin receptor 2A
serotonin 5HT-2 receptor
5-HT-2A
5-HT2A receptor
[ Show all ]
DiseaseDepression
Unspecified
Diabetes
Erythropoietic porphyria
Fibromyalgia
[ Show all ]
Length471
Amino acid sequenceMDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENKKPLQLILVNTIPALAYKSSQLQMGQKKNSKQDAKTTDNDCSMVALGKQHSEEASKDNSDGVNEKVSCV
UniProtP28223
Protein Data Bank6a93, 6a94
GPCR-HGmod modelP28223
3D structure modelThis structure is from PDB ID 6a93.
BioLiPBL0441025,BL0441028, BL0441031, BL0441030,BL0441033, BL0441029,BL0441032, BL0441026, BL0441024,BL0441027
Therapeutic Target DatabaseT32060
ChEMBLCHEMBL224
IUPHAR6
DrugBankBE0000451

Ligand

Namespiperone
Molecular formulaC23H26FN3O2
IUPAC name8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Molecular weight395.478
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP3.0
SynonymsHMS1568J18
Spiropitan
Spiperonum [INN-Latin]
HMS501M08
Tox21_110269_1
[ Show all ]
Inchi KeyDKGZKTPJOSAWFA-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
PubChem CID5265
ChEMBLCHEMBL267930
IUPHAR99, 3300
BindingDB21397
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC505.67 nM, NoneBindingDB,ChEMBL
Inhibition100.0 %PMID23332346ChEMBL
Ki0.38 nMWander et al., PMID1987PDSP
Ki0.398107 - 15.8489 nMPMID15322733, PMID8534270, PMID2233697IUPHAR
Ki0.91 nMAndorn et al., PMID1984PDSP
Ki1.0 nMPMID7582481PDSP,BindingDB
Ki1.09 nMPMID7984267PDSP,BindingDB
Ki1.1 nMPMID27364609BindingDB,ChEMBL
Ki1.41 nMPMID9225287PDSP,BindingDB
Ki1.585 nMBioorg. Med. Chem. Lett., (1996) 6:22:2687ChEMBL
Ki1.6 nMN/ABindingDB
Ki2.1 nMElliot & Kent, PMID1989PDSP
Ki2.24 nMPMID22748706BindingDB,ChEMBL
Ki2.9 nMPMID23332346BindingDB,ChEMBL
Ki2.94 nM, NoneBindingDB,ChEMBL
Ki3.39 nMHoyer et al., PMID1987PDSP
Ki15.4882 nMPMID15322733PDSP
Ki15.49 nMPMID15322733BindingDB
Ki50.11 nMPMID7984267PDSP,BindingDB
p[A50]9.7 -PMID7658443ChEMBL

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