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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

Namehaloperidol
Molecular formulaC21H23ClFNO2
IUPAC name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
Molecular weight375.868
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP3.2
SynonymsHMS2089M15
NCGC00254503-01
HMS502A16
NSC-757054
J6292F8L3D
[ Show all ]
Inchi KeyLNEPOXFFQSENCJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
PubChem CID3559
ChEMBLCHEMBL54
IUPHAR86
BindingDB21398
DrugBankDB00502

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
Affinity ratio0.016 -PMID8568801ChEMBL
IC5075.0 nMDrugMatrix in vitro pharmacology dataChEMBL
IC50288.0 nMPMID8831770BindingDB,ChEMBL
Ki21.0 nMDrugMatrix in vitro pharmacology dataChEMBL
Ki25.0 nMPMID9015795, PMID14998318PDSP,BindingDB,ChEMBL
Ki30.0 nMPMID16051647PDSP
Ki36.0 nMWander et al., PMID1987PDSP
Ki46.0 nMPMID9577836, http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6W84-42KD8D9-7&_coverDate=01%2F31%2F2001&_alid=93617739&_rdoc=1&_fmt=&_orig=search&_qd=1&_cdi=6644&_sort=d&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=5e5748d1ff8f5317fb6669f7ddc989f6PDSP,BindingDB
Ki50.1187 - 199.526 nMPMID8935801, PMID9732398, PMID12629531, PMID15102927, PMID18308814IUPHAR
Ki53.0 nMPMID12629531PDSP,BindingDB
Ki53.31 nMAndorn et al., PMID1984PDSP
Ki60.0 nMhttp://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6W84-42KD8D9-7&_coverDate=01%2F31%2F2001&_alid=93617739&_rdoc=1&_fmt=&_orig=search&_qd=1&_cdi=6644&_sort=d&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=5e5748d1ff8f5317fb6669f7ddc989f6PDSP
Ki61.0 nMPMID11132243PDSP,BindingDB
Ki70.2 nMPMID15102927PDSP,BindingDB
Ki75.85 nMPMID9225287PDSP,BindingDB
Ki100.0 nM, None, PMID17880057BindingDB,ChEMBL
Ki103.0 nMhttp://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6W84-42KD8D9-7&_coverDate=01%2F31%2F2001&_alid=93617739&_rdoc=1&_fmt=&_orig=search&_qd=1&_cdi=6644&_sort=d&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=5e5748d1ff8f5317fb6669f7ddc989f6PDSP
Ki108.0 nMPMID8831770BindingDB,ChEMBL
Ki112.0 nMPMID7520908PDSP,BindingDB
Ki120.0 nMPMID18595716, PMID25070422PDSP,BindingDB,ChEMBL
Ki130.0 nMPMID14695828PDSP,BindingDB,ChEMBL
Ki165.96 nMPMID18783204, PMID17588750, PMID24316025, PMID19796944, PMID14741248, MedChemComm, (2011) 2:12:1194BindingDB,ChEMBL
Ki166.0 nMPMID14741248BindingDB
Ki186.0 nMPMID8997630PDSP,BindingDB
Ki200.0 nMPMID8935801PDSP,BindingDB
Ki435.0 nMPMID15771415PDSP,BindingDB,ChEMBL
Ratio0.82 -PMID11784139ChEMBL

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