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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	pergolide
Molecular formula	C19H26N2S
IUPAC name	(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Molecular weight	314.491
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	4.2
Synonyms	C07425 D-8beta-[(Methylthio)methyl]-6-propylergoline GTPL48 KBio3_002656 NCGC00017366-02 (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0;{2,7}.0;{12,16}]hexadeca-1(16),9,12,14-tetraene NCGC00142538-03 24MJ822NZ9 Pergolide [INN:BAN] 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline Prestwick3_000295 AC1Q7DT2 Spectrum5_001649 BPBio1_000254 ZINC3786466 CHEBI:63617 InChI=1/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s Lopac0_000984 NCGC00017366-05 (6aR,9R,10aR)-9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-7-ium Pergolida Permax 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline; compound with methanesulfonic acid SPBio_002099 BCP18331 SR-01000721840-8 BRD-K60770992-066-05-2 CHEMBL531 DTXSID2023438 KBio2_004695 LY-127,809 NCGC00142538-01 (8beta)-8-[(methylthio)methyl]-6-propylergoline Pergolide (INN) 66104-23-2 (mesylate) Prestwick1_000295 AB00053740_15 Spectrum3_001588 BIDD:GT0177 UNII-24MJ822NZ9 BSPBio_003156 CC-33590 D04JCN HMS2089C18 KBioGR_001409 NCGC00017366-03 (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene NINDS_000442 Pergolidum 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline(pergolide) SBI-0050957.P003 AJ-45611 Spectrum_001647 BPBio1_001211 [2-(1H-Indol-4-yl)-ethyl]-methyl-amine CHEMBL1275 DB01186 KBio1_000442 LS-64479 NCGC00017366-06 (6aR,9R,10aR)-9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline Pergolida [INN-Spanish] Permax (TN) AB00053740-13 SPBio_002449 BDBM50017543 ST057534 BRD-K60770992-066-15-1 C-19410 cid_47811 Ergoline, 8-((methylthio)methyl)-6-propyl-, (8beta)- KBio2_007263 LY-127809 NCGC00142538-02 104P221 Pergolide Methanesulfonate 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-7-ium(Pergolide) Prestwick2_000295 AC1L2IT3 Spectrum4_000835 Biomol-NT_000025 YEHCICAEULNIGD-MZMPZRCHSA-N CCG-205064 D08339 IDI1_000442 KBioSS_002127 NCGC00017366-04 (6aR,9R,10aR)-9-(Methylthiomethyl)-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline P2200 5-Bromo-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide Pergolidum [INN-Latin] 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline, mesylate (Pergolide) SCHEMBL26921 AN-599 SR-01000721840 BRD-K60770992-001-01-8 DivK1c_000442 KBio2_002127 LY 141B NCGC00017366-10 (8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline 66104-22-1 Prestwick0_000295 AB00053740_14 Spectrum2_001970 BDBM50028421 TNP00315 BSPBio_000230 [ Show all ]
Inchi Key	YEHCICAEULNIGD-MZMPZRCHSA-N
Inchi ID	InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
PubChem CID	47811
ChEMBL	CHEMBL531
IUPHAR	48
BindingDB	50017543, 50028421
DrugBank	DB01186
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
IC50	264.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	50.1187 nM	PMID12388666	IUPHAR
Ki	50.12 nM	PMID12388666	BindingDB
Ki	99.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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