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GPCR

Name	Alpha-1B adrenergic receptor
Species	Rattus norvegicus (Rat)
Gene	Adra1b
Synonym	adrenergic receptor alpha 1B-adrenoceptor alpha 1B-adrenoreceptor adrenergic alpha 1B receptor Alpha-1B adrenoceptor Alpha-1B adrenoreceptor alpha1B-adrenergic receptor alpha1B-adrenoceptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	515
Amino acid sequence	MNPDLDTGHNTSAPAHWGELKDDNFTGPNQTSSNSTLPQLDVTRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAIADLLLSFTVLPFSATLEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLFSTLKPPDAVFKVVFWLGYFNSCLNPIIYPCSSKEFKRAFMRILGCQCRGGRRRRRRRRLGACAYTYRPWTRGGSLERSQSRKDSLDDSGSCMSGTQRTLPSASPSPGYLGRGTQPPVELCAFPEWKPGALLSLPEPPGRRGRLDSGPLFTFKLLGDPESPGTEGDTSNGGCDTTTDLANGQPGFKSNMPLAPGHF
UniProt	P15823
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	CHEMBL315
IUPHAR	23
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	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
Kd	6.166 nM	PMID17125266, PMID12672251	ChEMBL
Kd	6.17 nM	PMID12672251	BindingDB
Kd	6.31 nM	PMID16216506	ChEMBL
Kd	6.918 nM	PMID11931617	ChEMBL
Kd	6.92 nM	PMID11931617	BindingDB
Ki	8.0 nM	PMID7658428	BindingDB,ChEMBL
Ki	25.64 nM	PMID8667368	BindingDB,ChEMBL
pKb	8.16 -	PMID18817363, PMID20801662	ChEMBL
pKB	8.2 -	PMID14584940	ChEMBL
pKb	8.21 -	PMID10514291	ChEMBL

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