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GPCR

Name	Alpha-1A adrenergic receptor
Species	Rattus norvegicus (Rat)
Gene	Adra1a
Synonym	alpha1c alpha1A-adrenoceptor alpha1a Alpha-1C adrenergic receptor Alpha-1A adrenoreceptor Alpha-1A adrenoceptor alpha-1A adrenergic receptor ADRA1C alpha 1C-adrenergic receptor alpha 1A-adrenoreceptor alpha 1A-adrenoceptor adrenergic receptor, alpha 1a adrenergic receptor alpha 1c adrenergic alpha 1c receptor ADRA1L1 [ Show all ]
Disease	N/A for non-human GPCRs
Length	466
Amino acid sequence	MVLLSENASEGSNCTHPPAPVNISKAILLGVILGGLIIFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEILGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGVRALLCVWVLSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYVPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNVPAEGGGVSSAKNKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSCINPIIYPCSSQEFKKAFQNVLRIQCLRRRQSSKHALGYTLHPPSQALEGQHRDMVRIPVGSGETFYKISKTDGVCEWKFFSSMPQGSARITVPKDQSACTTARVRSKSFLQVCCCVGSSAPRPEENHQVPTIKIHTISLGENGEEV
UniProt	P43140
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL319
IUPHAR	22
DrugBank	N/A

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	BRD-A01493904-003-05-5 DTXSID1043885 KBioSS_002313 N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride SMR000326775 (2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzodioxan CHEBI:64098 KBio2_002311 LS-186702 NCGC00015318-04 Spectrum3_000785 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 NCGC00024893-03 Spectrum_001815 (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 N-(2-(2,6-Dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzodioxin-2-methanamine SPBio_001510 WB4101 1,4-Benzodioxin-2-methanamine, N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro- AC1L1KWN KBio2_004879 LS-187404 NCGC00015318-05 Spectrum4_001213 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 SCHEMBL800982 WB 4101 (2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane 613-67-2 (Parent) CCG-204430 GTPL499 Lopac0_000335 NCGC00015318-03 Spectrum2_001575 1,4-benzodioxin-2-methanamine, n-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro- AC1Q7017 CHEMBL25554 KBio2_007447 MLS000859914 NCGC00024893-02 Spectrum5_001831 [ 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
Kd	0.309 nM	PMID11931617, PMID16216506	BindingDB,ChEMBL
Kd	0.4365 nM	PMID17125266, PMID12672251	ChEMBL
Kd	0.437 nM	PMID12672251	BindingDB
Kd	0.537 nM	PMID11931617	BindingDB,ChEMBL
Kd	0.6607 nM	PMID17125266	ChEMBL
Ki	0.0630957 nM	PMID11331292	IUPHAR
Ki	0.08 nM	PMID7658428	BindingDB,ChEMBL
Ki	1.29 nM	PMID8667368	BindingDB,ChEMBL
pKb	9.36 -	PMID10514291, PMID10425105	ChEMBL
pKB	9.48 -	PMID14584940	ChEMBL
pKb	9.51 -	PMID18817363, PMID20801662	ChEMBL

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