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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

NameCHEMBL3775473
Molecular formulaC23H19FN2O4S2
IUPAC name6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)sulfonyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
Molecular weight470.533
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP4.2
Synonyms6-(8-Fluoro-5,11-dihydrodibenzo[b,e][1,4]oxazepine-5-ylsulfonyl)-4,4-dimethyl-4H-3,1-benzooxazine-2(1H)-thione
BDBM50154361
J3.558.004B
Inchi KeyAXXQTTPUMYEBOV-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H19FN2O4S2/c1-23(2)17-12-16(8-9-18(17)25-22(31)30-23)32(27,28)26-19-6-4-3-5-14(19)13-29-21-11-15(24)7-10-20(21)26/h3-12H,13H2,1-2H3,(H,25,31)
PubChem CID127029884
ChEMBLCHEMBL3775473
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition85.0 %PMID26897089ChEMBL

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