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GPCR

Name	Alpha-2B adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA2B
Synonym	alpha2-C2 alpha2B alpha2B-adrenoceptor Alpha-2BAR alpha-2B adrenoreceptor Alpha-2B adrenoceptor alpha-2B adrenergic receptor Alpha-2 adrenergic receptor subtype C2 adrenergic receptor Adrenergic alpha2B- receptor class III ADRA2RL1 ADRA2L1 Adra-2b [ Show all ]
Disease	Neuropathic pain Alcohol use disorders
Length	450
Amino acid sequence	MDHQDPYSVQATAAIAAAITFLILFTIFGNALVILAVLTSRSLRAPQNLFLVSLAAADILVATLIIPFSLANELLGYWYFRRTWCEVYLALDVLFCTSSIVHLCAISLDRYWAVSRALEYNSKRTPRRIKCIILTVWLIAAVISLPPLIYKGDQGPQPRGRPQCKLNQEAWYILASSIGSFFAPCLIMILVYLRIYLIAKRSNRRGPRAKGGPGQGESKQPRPDHGGALASAKLPALASVASAREVNGHSKSTGEKEEGETPEDTGTRALPPSWAALPNSGQGQKEGVCGASPEDEAEEEEEEEEEEEECEPQAVPVSPASACSPPLQQPQGSRVLATLRGQVLLGRGVGAIGGQWWRRRAQLTREKRFTFVLAVVIGVFVLCWFPFFFSYSLGAICPKHCKVPHGLFQFFFWIGYCNSSLNPVIYTIFNQDFRRAFRRILCRPWTQTAW
UniProt	P18089
Protein Data Bank	N/A
GPCR-HGmod model	P18089
3D structure model	This predicted structure model is from GPCR-EXP P18089.
BioLiP	N/A
Therapeutic Target Database	T41580
ChEMBL	CHEMBL1942
IUPHAR	26
DrugBank	BE0000572

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	(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 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 [ 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	0.630957 nM	PMID40029	BindingDB
Ki	3.98107 - 100.0 nM	PMID7996470, PMID1353247, PMID7908642	IUPHAR
Ki	28.0 nM	PMID7658428	BindingDB,ChEMBL

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