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I-TASSER C-I-TASSER QUARK C-QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH Threpp BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

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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 ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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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

Name8-OH-Dpat
Molecular formulaC16H25NO
IUPAC name7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
Molecular weight247.382
Hydrogen bond acceptor2
Hydrogen bond donor1
XlogP4.1
Synonyms8-HYDROXY-2-(DI-n-PROPYLAMINO)TETRALIN
8OH-DPAT
Biomol-NT_000095
cid_1220
J-007140
[ Show all ]
Inchi KeyASXGJMSKWNBENU-UHFFFAOYSA-N
Inchi IDInChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
PubChem CID1220
ChEMBLCHEMBL56
IUPHAR31, 7
BindingDB21393
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
%max100.0 -PMID18817363ChEMBL
EC502.6 nMPMID15887953ChEMBL
EC505.82 nMPMID11101361BindingDB,ChEMBL
EC508.0 nMPMID24050112ChEMBL
EC5010.9 nMPMID15887953BindingDB,ChEMBL
EC5012.0 nMPMID26081758BindingDB
EC5012.02 nMPMID26081758ChEMBL
EC5015.0 nMPMID23279866BindingDB,ChEMBL
EC5026.0 nMPMID18834188BindingDB,ChEMBL
EC5028.18 nMPMID17300168ChEMBL
EC5032.36 nMPMID17803293ChEMBL
EC5051.0 nMPMID26081758BindingDB
EC5051.29 nMPMID26081758ChEMBL
EC5076.0 nMPMID11448222ChEMBL
Effect100.0 %PMID11448222ChEMBL
Emax26.0 %PMID20605276ChEMBL
Emax35.9 %PMID17803293ChEMBL
Emax44.5 %PMID26081758ChEMBL
Emax82.0 %PMID17300168ChEMBL
Emax84.8 %PMID26081758ChEMBL
Emax100.0 %PMID20185311, PMID22145629, PMID27689727, PMID23252794, PMID24900506, PMID11728188, PMID24900763, PMID15887953, PMID18834188ChEMBL
IC500.33 nMPMID23466604ChEMBL
IC500.51 nMPMID23582449ChEMBL
IC500.53 nMPMID26988801, PMID27876250ChEMBL
IC500.59 nMPMID18588282ChEMBL
IC501.1 nMPMID18983139ChEMBL
IC505.3 nMPMID26988801, PMID27876250BindingDB
IC506.0 nMPMID24262884ChEMBL
Intrinsic activity0.9 -PMID18433113ChEMBL
Kd0.088 -PMID11101361ChEMBL
Kd0.398 - 1000.0 nMPMID10431754, PMID9550290, PMID15628665, PMID11101361IUPHAR
Ki0.06 nMPMID7984267PDSP,BindingDB
Ki0.17 nMPMID21726069BindingDB,ChEMBL
Ki0.21 nMPMID23466604ChEMBL
Ki0.36 nMPMID11132243PDSP
Ki0.398 - 3.98 nMPMID1386736, PMID9760039, PMID9550290, PMID15628665, PMID9495870, PMID10611634, PMID12527336, PMID9067310IUPHAR
Ki0.4 nMPMID25557493, Bioorg. Med. Chem. Lett., (1997) 7:21:2759, PMID24805037ChEMBL
Ki0.4 nM, PMID25557493, PMID24805037BindingDB
Ki0.47 nMPMID9067310PDSP,BindingDB
Ki0.5 nMPMID8340922BindingDB,ChEMBL
Ki0.58 nMPMID9067310PDSP,BindingDB
Ki0.64 nMPMID9067310PDSP,BindingDB
Ki0.66 nMPMID18983139ChEMBL
Ki0.7 nMHoyer et al., PMID1986PDSP
Ki0.71 nMPMID25695425ChEMBL
Ki0.71 nMPMID25695425BindingDB
Ki0.7943 nMPMID18433113ChEMBL
Ki0.794328 nMPMID18433113BindingDB
Ki0.81 nMPMID7984267PDSP,BindingDB
Ki0.83 nMHoyer et al., PMID1986, PMID11277522PDSP,ChEMBL
Ki0.83 nMPMID11277522BindingDB
Ki1.0 nMPMID2078271BindingDB
Ki1.2 nMPMID20041669BindingDB,ChEMBL
Ki1.25 nMPMID7984267PDSP,BindingDB
Ki1.259 nMPMID21469694ChEMBL
Ki1.49 nMPMID9871775ChEMBL
Ki1.5 nMPMID9871775BindingDB
Ki1.6 nMPMID8097537, PMID8459396, PMID8097538BindingDB,ChEMBL
Ki1.9 nMPMID7984267, PMID9083484PDSP,BindingDB,ChEMBL
Ki2.1 nMPMID17649988, PMID18800769PDSP
Ki2.1 nMPMID17649988, PMID18800769BindingDB,ChEMBL
Ki2.65 nMPMID28063784, PMID25759032ChEMBL
Ki2.7 nMPMID28063784, PMID25759032BindingDB
Ki3.0 nMPMID18834188, PMID15887953PDSP,BindingDB,ChEMBL
Ki3.16 nMPMID10611634PDSP,BindingDB
Ki3.38 nMPMID7984267PDSP,BindingDB
Ki3.388 nMPMID18817363, PMID24900763, PMID23252794, PMID24900506ChEMBL
Ki3.39 nMPMID18817363BindingDB
Ki3.4 nMPMID23252794, PMID24900506BindingDB
Ki3.44 nMPMID11728188, PMID11448222BindingDB,ChEMBL
Ki3.467 nMPMID10514291ChEMBL
Ki3.715 nMPMID22145629, PMID20185311ChEMBL
Ki3.72 nMPMID22145629, PMID20185311BindingDB
Ki3.76 nMPMID8461029PDSP,BindingDB
Ki3.8 nMPMID7984267, PMID15055991PDSP,BindingDB,ChEMBL
Ki4.57 nMPMID7984267PDSP,BindingDB
Ki5.1 nMPMID18269229BindingDB,ChEMBL
Ki6.9 nMPMID9686407PDSP,BindingDB
Ki26.91 nMPMID7984267PDSP,BindingDB
Ki27.1 nMPMID8461029PDSP,BindingDB
Ki78.0 nMPMID8155646PDSP,BindingDB
Ki3300.0 nMPMID19053888PDSP,BindingDB,ChEMBL
Ki3981.0 nMPMID18433113BindingDB
Ki3981.07 nMPMID18433113ChEMBL
Log Ki8.47 nMPMID10425105ChEMBL
Max100.0 %PMID10514291, PMID10425105ChEMBL
Others134.0 %PMID8941384ChEMBL
pD27.6 -PMID18817363, PMID10514291, PMID23252794, PMID11728188, PMID10425105, PMID24900763, PMID24900506ChEMBL
pD27.83 -PMID22145629, PMID20185311ChEMBL
pD28.49 -PMID27689727ChEMBL
pD29.27 -PMID20605276ChEMBL

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