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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 CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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GPCR

NameAlpha-2A adrenergic receptor
SpeciesHomo sapiens (Human)
GeneADRA2A
Synonymalpha2A-AR
Adra-2a
Alpha-2A adrenoreceptor
Alpha-2 adrenergic receptor subtype C10
Alpha-2AAR
[ Show all ]
DiseaseAttention deficit hyperactivity disorder
Pain
Sexual dysfunction
Length450
Amino acid sequenceMGSLQPDAGNASWNGTEAPGGGARATPYSLQVTLTLVCLAGLLMLLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIITVWVISAVISFPPLISIEKKGGGGGPQPAEPRCEINDQKWYVISSCIGSFFAPCLIMILVYVRIYQIAKRRTRVPPSRRGPDAVAAPPGGTERRPNGLGPERSAGPGGAEAEPLPTQLNGAPGEPAPAGPRDTDALDLEESSSSDHAERPPGPRRPERGPRGKGKARASQVKPGDSLPRRGPGATGIGTPAAGPGEERVGAAKASRWRGRQNREKRFTFVLAVVIGVFVVCWFPFFFTYTLTAVGCSVPRTLFKFFFWFGYCNSSLNPVIYTIFNHDFRRAFKKILCRGDRKRIV
UniProtP08913
Protein Data BankN/A
GPCR-HGmod modelP08913
3D structure modelThis predicted structure model is from GPCR-EXP P08913.
BioLiPN/A
Therapeutic Target DatabaseT11448
ChEMBLCHEMBL1867
IUPHAR25
DrugBankBE0000289

Ligand

NameCHEMBL218675
Molecular formulaC24H30N4O
IUPAC name[2-methyl-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol
Molecular weight390.531
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP4.3
SynonymsBDBM50196123
{2-methyl-4-[4-(3,3,4-trimethylpiperazin-1-yl)phenylamino]-quinolin-3-yl}methanol
Inchi KeyAANVRTGJCGRJSR-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H30N4O/c1-17-21(15-29)23(20-7-5-6-8-22(20)25-17)26-18-9-11-19(12-10-18)28-14-13-27(4)24(2,3)16-28/h5-12,29H,13-16H2,1-4H3,(H,25,26)
PubChem CID16090630
ChEMBLCHEMBL218675
IUPHARN/A
BindingDB50196123
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Kb6000.0 nMPMID17034141ChEMBL
Ki1170.0 nMPMID17034141BindingDB,ChEMBL

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