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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	AC1NKXXY
Molecular formula	C17H19N3O
IUPAC name	3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate
Molecular weight	281.359
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	3.3
Synonyms	MolPort-000-771-097 3-[N-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-4-methylanilino]phenolate STL054299 AKOS005707227 MCULE-3004652227 3-[(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)(4-methylphenyl)amino]phenolate [ Show all ]
Inchi Key	MRBDMNSDAVCSSF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
PubChem CID	4920903
ChEMBL	CHEMBL597
IUPHAR	502
BindingDB	31046
DrugBank	DB00692
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	1.1 nM	PMID26005522	BindingDB,ChEMBL
Kd	32.0 nM	PMID6142954	BindingDB
Kd	32.36 nM	PMID6142954	ChEMBL
Ki	0.6 nM	PMID26005522	ChEMBL
Ki	0.6 nM	PMID26005522	BindingDB
Ki	1.4 nM	PMID8396931	BindingDB
Ki	2.51188 nM	PMID7651358	IUPHAR
Ki	3.4 nM	PMID9400006	BindingDB
Ki	4.1 nM	PMID16153828	BindingDB
Ki	4.12 nM	PMID16153828	ChEMBL
Ki	14.92 nM	PMID2904784	BindingDB
Ki	15.0 nM	PMID6149136	BindingDB
Ki	19.95 nM	PMID7815325	BindingDB
Ki	31.62 nM	PMID7815325	BindingDB
Ki	199.52 nM	PMID7815325	BindingDB
Selectivity	4.8 -	PMID6133953	ChEMBL

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