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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Alpha-2A adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA2A
Synonym	alpha2D alpha2A-AR alpha2A-adrenoceptor alpha2A-adrenergic receptor alpha2A Alpha-2AAR Adra-2 Adra-2a ADRA2 ADRA2R Adrenergic alpha 2A receptor adrenergic receptor Alpha-2 adrenergic receptor subtype C10 Alpha-2A adrenoceptor Alpha-2A adrenoreceptor [ Show all ]
Disease	Attention deficit hyperactivity disorder Sexual dysfunction Pain
Length	450
Amino acid sequence	MGSLQPDAGNASWNGTEAPGGGARATPYSLQVTLTLVCLAGLLMLLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIITVWVISAVISFPPLISIEKKGGGGGPQPAEPRCEINDQKWYVISSCIGSFFAPCLIMILVYVRIYQIAKRRTRVPPSRRGPDAVAAPPGGTERRPNGLGPERSAGPGGAEAEPLPTQLNGAPGEPAPAGPRDTDALDLEESSSSDHAERPPGPRRPERGPRGKGKARASQVKPGDSLPRRGPGATGIGTPAAGPGEERVGAAKASRWRGRQNREKRFTFVLAVVIGVFVVCWFPFFFTYTLTAVGCSVPRTLFKFFFWFGYCNSSLNPVIYTIFNHDFRRAFKKILCRGDRKRIV
UniProt	P08913
Protein Data Bank	N/A
GPCR-HGmod model	P08913
3D structure model	This predicted structure model is from GPCR-EXP P08913.
BioLiP	N/A
Therapeutic Target Database	T11448
ChEMBL	CHEMBL1867
IUPHAR	25
DrugBank	BE0000289

Ligand

Name	SK&F-104078
Molecular formula	C16H22ClNO
IUPAC name	6-chloro-3-methyl-9-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine
Molecular weight	279.808
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	4.4
Synonyms	22XBK6DY1E CHEBI:125603 PDSP2_000607 UNII-22XBK6DY1E 6-chloro-3-methyl-9-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine CTK4A7072 1H-3-Benzazepine, 6-chloro-2,3,4,5-tetrahydro-3-methyl-9-((3-methyl-2-butenyl)oxy)- BDBM50030623 LS-172138 SKF-104078 SCHEMBL8091302 AC1L3UBS D08OWQ SK-104078 1H-3-Benzazepine,6-chloro-2,3,4,5-tetrahydro-3-methyl-9-[(3-methyl-2-buten-1-yl)oxy]- BRD-K62103095-001-01-6 PDSP1_000610 skf104078 6-Chloro-3-methyl-9-(3-methyl-but-2-enyloxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine CHEMBL114166 SK&F 104078 110857-22-2 ACMC-20mdr0 DTXSID40149402 Skf 104078 [ Show all ]
Inchi Key	MBYSTKNEMJZSIK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H22ClNO/c1-12(2)8-11-19-16-5-4-15(17)13-6-9-18(3)10-7-14(13)16/h4-5,8H,6-7,9-11H2,1-3H3
PubChem CID	122295
ChEMBL	CHEMBL114166
IUPHAR	N/A
BindingDB	50030623
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	30.4 nM	PMID11408545	PDSP,BindingDB
Ki	31.62 nM	PMID7908054	BindingDB
Ki	32.0 nM	PMID1656026	BindingDB
Ki	39.81 nM	PMID7908054	BindingDB
Ki	114.0 nM	PMID7658428, PMID7562902	BindingDB,ChEMBL

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