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GPCR

Name	Alpha-1B adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA1B
Synonym	alpha1B-adrenoceptor alpha1B-adrenergic receptor Alpha-1B adrenoreceptor Alpha-1B adrenoceptor alpha 1B-adrenoreceptor alpha 1B-adrenoceptor adrenergic receptor adrenergic alpha 1B receptor [ Show all ]
Disease	Psychiatric disorder Hypertension Exogenous obesity Attention deficit hyperactivity disorder
Length	520
Amino acid sequence	MNPDLDTGHNTSAPAHWGELKNANFTGPNQTSSNSTLPQLDITRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAMADLLLSFTVLPFSAALEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLFSTLKPPDAVFKVVFWLGYFNSCLNPIIYPCSSKEFKRAFVRILGCQCRGRGRRRRRRRRRLGGCAYTYRPWTRGGSLERSQSRKDSLDDSGSCLSGSQRTLPSASPSPGYLGRGAPPPVELCAFPEWKAPGALLSLPAPEPPGRRGRHDSGPLFTFKLLTEPESPGTDGGASNGGCEAAADVANGQPGFKSNMPLAPGQF
UniProt	P35368
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	T29500
ChEMBL	CHEMBL232
IUPHAR	23
DrugBank	BE0000575

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	D03QMR KBioGR_001646 N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine SCHEMBL800982 WB 4101 2170-58-3 (hydrochloride) BRD-A01493904-003-02-2 GTPL499 Lopac0_000335 NCGC00015318-03 Spectrum2_001575 (2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane 613-67-2 (Parent) CCG-204430 CHEMBL25554 KBio2_007447 MLS000859914 NCGC00024893-02 Spectrum5_001831 1,4-benzodioxin-2-methanamine, n-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro- AC1Q7017 DTXSID1043885 KBioSS_002313 N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride SMR000326775 BRD-A01493904-003-05-5 KBio2_002311 LS-186702 NCGC00015318-04 Spectrum3_000785 (2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzodioxan CHEBI:64098 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-3-ylmethyl-[2-(2,6-dimethoxyphenoxy)ethyl]amine;hydrochloride BDBM69602 EINECS 218-520-3 L000625 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 KBio2_004879 LS-187404 NCGC00015318-05 Spectrum4_001213 1,4-Benzodioxin-2-methanamine, N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro- AC1L1KWN [ 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
Ki	1.0 - 3.16228 nM	PMID9249248, PMID7651358	IUPHAR
Ki	2.512 nM	PMID9135028	ChEMBL
Ki	9.9 nM	PMID7658428	BindingDB,ChEMBL
Ki	10.0 nM	PMID18817363, PMID14584940, PMID10514291, PMID11931617, PMID20801662, PMID23252794, PMID12672251	BindingDB,ChEMBL
Ki	37.0 nM	PMID7658428	BindingDB,ChEMBL
Ki	57.34 nM	PMID8667368	BindingDB,ChEMBL
Log Ki	8.0 nM	PMID10425105	ChEMBL
pKb	8.21 -	PMID10425105	ChEMBL

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