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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	WB-4101
Molecular formula	C19H23NO5
IUPAC name	N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine
Molecular weight	345.395
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	2.9
Synonyms	SMR000326775 BRD-A01493904-003-05-5 DTXSID1043885 KBioSS_002313 N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride NCGC00015318-04 Spectrum3_000785 (2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzodioxan CHEBI:64098 KBio2_002311 LS-186702 NCGC00024893-03 Spectrum_001815 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-[2-(2,6-dimethoxyphenoxy)ethyl]amine;hydrochloride BDBM69602 cid_11957505 KBio3_001710 N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine N-(2-(2,6-Dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzodioxin-2-methanamine SPBio_001510 WB4101 (2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)(2-(2,6-dimethoxyphenoxy)ethyl)ammonium chloride 613-67-2 BSPBio_002490 EINECS 218-520-3 L000625 NCGC00015318-05 Spectrum4_001213 1,4-Benzodioxin-2-methanamine, N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro- AC1L1KWN KBio2_004879 LS-187404 SCHEMBL800982 WB 4101 2170-58-3 (hydrochloride) BRD-A01493904-003-02-2 D03QMR KBioGR_001646 N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine NCGC00015318-03 Spectrum2_001575 (2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane 613-67-2 (Parent) CCG-204430 GTPL499 Lopac0_000335 NCGC00024893-02 Spectrum5_001831 1,4-benzodioxin-2-methanamine, n-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro- AC1Q7017 CHEMBL25554 KBio2_007447 MLS000859914 [ Show all ]
Inchi Key	GYSZUJHYXCZAKI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
PubChem CID	5685
ChEMBL	CHEMBL25554
IUPHAR	499
BindingDB	69602
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1.0 nM	PMID25557493, PMID24805037	BindingDB
IC50	1.0 nM	PMID25557493, PMID24805037	ChEMBL
Ki	0.158489 - 0.199526 nM	PMID9249248, PMID7651358, PMID9490024, PMID10334511	IUPHAR
Ki	0.1585 nM	PMID9135028	ChEMBL
Ki	0.37 nM	PMID7658428	BindingDB,ChEMBL
Ki	0.426 nM	Med Chem Res, (2011) 20:9:1455	ChEMBL
Ki	0.4266 nM	PMID14584940, Med Chem Res, (2011) 20:9:1455, PMID18817363, PMID10514291, PMID12672251, PMID11931617, PMID23252794, PMID20801662	ChEMBL
Ki	0.427 nM	PMID18817363, PMID20801662	BindingDB
Ki	0.43 nM	PMID23252794	BindingDB
Log Ki	9.37 nM	PMID10425105	ChEMBL

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