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GPCR

NameAlpha-2A adrenergic receptor
SpeciesHomo sapiens (Human)
GeneADRA2A
Synonymalpha2D
alpha2A-AR
alpha2A-adrenoceptor
alpha2A-adrenergic receptor
alpha2A
[ Show all ]
DiseaseAttention deficit hyperactivity disorder
Sexual dysfunction
Pain
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

NameCHEMBL112351
Molecular formulaC10H9F3N2O2
IUPAC name7-nitro-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
Molecular weight246.189
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP2.3
Synonyms223916-01-6
Isoquinoline, 1,2,3,4-tetrahydro-7-nitro-3-(trifluoromethyl)-
7-nitro-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
3-trifluoromethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
7-Nitro-3-trifluoromethyl-1,2,3,4-tetrahydro-isoquinoline
[ Show all ]
Inchi KeyAZEWYBRFBDWZGW-UHFFFAOYSA-N
Inchi IDInChI=1S/C10H9F3N2O2/c11-10(12,13)9-4-6-1-2-8(15(16)17)3-7(6)5-14-9/h1-3,9,14H,4-5H2
PubChem CID10332138
ChEMBLCHEMBL112351
IUPHARN/A
BindingDB50079900
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki3400.0 nMPMID15686930BindingDB,ChEMBL

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