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GPCR

Name	Alpha-1A adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA1A
Synonym	alpha1a ADRA1C ADRA1L1 adrenergic alpha 1c receptor adrenergic receptor alpha 1c adrenergic receptor, alpha 1a alpha 1A-adrenoceptor alpha 1A-adrenoreceptor alpha1c alpha 1C-adrenergic receptor alpha-1A adrenergic receptor Alpha-1A adrenoceptor Alpha-1A adrenoreceptor Alpha-1C adrenergic receptor Alpha-adrenergic receptor 1c alpha1A-adrenoceptor [ Show all ]
Disease	Urinary incontinence Benign prostatic hyperplasia Cognitive disorders Female sexual dysfunction Glaucoma Hypertension Major depressive disorder Pain Post-traumatic stress disorder Prostate cancer; Benign prostatic hyperplasia Prostate disease Prostate hyperplasia Stress urinary incontinence Unspecified [ Show all ]
Length	466
Amino acid sequence	MVFLSGNASDSSNCTQPPAPVNISKAILLGVILGGLILFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEVLGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGLMALLCVWALSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYLPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNAPAGGSGMASAKTKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSCINPIIYPCSSQEFKKAFQNVLRIQCLCRKQSSKHALGYTLHPPSQAVEGQHKDMVRIPVGSRETFYRISKTDGVCEWKFFSSMPRGSARITVSKDQSSCTTARVRSKSFLQVCCCVGPSTPSLDKNHQVPTIKVHTISLSENGEEV
UniProt	P35348
Protein Data Bank	N/A
GPCR-HGmod model	P35348
3D structure model	This predicted structure model is from GPCR-EXP P35348.
BioLiP	N/A
Therapeutic Target Database	T92609
ChEMBL	CHEMBL229
IUPHAR	22
DrugBank	BE0000501

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	SBI-0050957.P003 AJ-45611 Spectrum_001647 BPBio1_001211 [2-(1H-Indol-4-yl)-ethyl]-methyl-amine 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) AB00053740-13 SPBio_002449 BDBM50017543 ST057534 BRD-K60770992-066-15-1 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) Prestwick2_000295 AC1L2IT3 Spectrum4_000835 Biomol-NT_000025 YEHCICAEULNIGD-MZMPZRCHSA-N 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) SCHEMBL26921 AN-599 SR-01000721840 BRD-K60770992-001-01-8 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) AB00053740_14 Spectrum2_001970 BDBM50028421 TNP00315 BSPBio_000230 DivK1c_000442 KBio2_002127 LY 141B NCGC00017366-10 (8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline 66104-22-1 Prestwick0_000295 Prestwick3_000295 AC1Q7DT2 Spectrum5_001649 BPBio1_000254 ZINC3786466 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 SPBio_002099 BCP18331 SR-01000721840-8 BRD-K60770992-066-05-2 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 AB00053740_15 Spectrum3_001588 BIDD:GT0177 UNII-24MJ822NZ9 BSPBio_003156 CHEMBL531 DTXSID2023438 KBio2_004695 LY-127,809 NCGC00142538-01 (8beta)-8-[(methylthio)methyl]-6-propylergoline Pergolide (INN) 66104-23-2 (mesylate) Prestwick1_000295 [ 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	50028421, 50017543
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
Ki	1047.13 nM	PMID12388666	BindingDB

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