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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	Setoperone
Molecular formula	C21H24FN3O2S
IUPAC name	6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Molecular weight	401.5
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	2.8
Synonyms	6-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)-2,3-dihydro-7-methyl-5H-thiazolo(3,2-a)pyrimidin-5-one AC1Q4NI0 CHEMBL2105437 FT-0738877 R 52,245 Setoperone (USAN/INN) 6-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,3-dihydro-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one BQ67CS3Q3E DSSTox_CID_31637 NCGC00262950-01 SCHEMBL122185 Setoperonum 18F-fluorosetoperone 5H-Thiazolo[3,2a]pyrimidin-5-one, 6-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,3-dihydro-7-methyl- 86487-64-1 CAS-86487-64-1 DTXSID9057848 PDSP2_001208 Setoperona [Spanish] UNII-BQ67CS3Q3E 6-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)-2,3-dihydro-7-methyl-5H-thiazolo(3,2-alpha)pyrimidin-5-one AKOS030530828 CTK5F6859 L000809 R-52245 SETOPERONE > 95 % 6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one C-33108 DSSTox_GSID_57848 PDSP1_001224 SEPTOPERONE Setoperonum [Latin] 5H-Thiazolo(3,2-a)pyrimidin-5-one, 6-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-2,3-dihydro-7-methyl- 6-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-7-methyl-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one AC1L2A34 CAS_86487-64-1 fluorine-18-setoperone PDSP2_001646 ZINC538339 6-(2-(4-(p-fluorobenzoyl)piperidino)ethyl)-2,3-dihydro-7-methyl-5h-thiazolo[3,2-a]pyrimidin-5-one BDBM81814 D02686 LS-177935 RBGAHDDQSRBDOG-UHFFFAOYSA-N Setoperone [USAN:INN] C21H24FN3O2S DSSTox_RID_97521 PDSP1_001662 Setoperona Tox21_113942 5H-Thiazolo[3,2-a]pyrimidin-5-one,6-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,3-dihydro-7-methyl- [ Show all ]
Inchi Key	RBGAHDDQSRBDOG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3
PubChem CID	68604
ChEMBL	N/A
IUPHAR	N/A
BindingDB	81814
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	90.0 nM	PMID1656026	BindingDB

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