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GPCR

Name	Beta-3 adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRB3
Synonym	ADRB Adrb-3 adrenergic receptor atypical beta-adrenoceptor beta 3-AR Beta-3 adrenoceptor Beta-3 adrenoreceptor beta3-adrenergic receptor beta3-adrenoceptor [ Show all ]
Disease	Urinary incontinence Diabetes Glaucoma Hypertension Irritable bowel syndrome Major depressive disorder; Obesity; Type 2 diabetes Major depressive disorder; Severe mood disorders Obesity Gastrointestinal disease Obesity; Type 2 diabetes Asthma; Chronic obstructive pulmonary disease Asthma Angina pectoris Overactive bladder disorder Type 2 diabetes [ Show all ]
Length	408
Amino acid sequence	MAPWPHENSSLAPWPDLPTLAPNTANTSGLPGVPWEAALAGALLALAVLATVGGNLLVIVAIAWTPRLQTMTNVFVTSLAAADLVMGLLVVPPAATLALTGHWPLGATGCELWTSVDVLCVTASIETLCALAVDRYLAVTNPLRYGALVTKRCARTAVVLVWVVSAAVSFAPIMSQWWRVGADAEAQRCHSNPRCCAFASNMPYVLLSSSVSFYLPLLVMLFVYARVFVVATRQLRLLRGELGRFPPEESPPAPSRSLAPAPVGTCAPPEGVPACGRRPARLLPLREHRALCTLGLIMGTFTLCWLPFFLANVLRALGGPSLVPGPAFLALNWLGYANSAFNPLIYCRSPDFRSAFRRLLCRCGRRLPPEPCAAARPALFPSGVPAARSSPAQPRLCQRLDGASWGVS
UniProt	P13945
Protein Data Bank	N/A
GPCR-HGmod model	P13945
3D structure model	This predicted structure model is from GPCR-EXP P13945.
BioLiP	N/A
Therapeutic Target Database	T51408
ChEMBL	CHEMBL246
IUPHAR	30
DrugBank	BE0001012, BE0004872

Ligand

Name	Salmeterol
Molecular formula	C25H37NO4
IUPAC name	2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
Molecular weight	415.574
Hydrogen bond acceptor	5
Hydrogen bond donor	4
XlogP	3.9
Synonyms	DSSTox_CID_3571 Glaxo Wellcome brand of salmeterol xinafoate HMS2097N12 (+-)-4-Hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-1,3-benzenedimethanol KS-00000L6B 1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylol-phenol NC00444 4-(1-hydroxy-2-((6-(4-phenylbutoxy)hexyl)amino)ethyl)-2-(hydroxymethyl)phenol AC1L1JPX Salmeterolum [Latin] Astmerole SR-01000076139 C07241 CPD000466295 DTXSID6023571 GR-33343-X HMS3714N12 1,3-Benzenedimethanol, 4-hydroxy-.alpha.1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]- LS-29869 2-(hydroxymethyl)-4-[1-hydroxy-2-({6-[(4-phenylbutyl)oxy]hexyl}amino)ethyl]phenol NCGC00025247-02 Salmeterol Impurity H (Xinafoate Adduct Impurity) Aeromax SC-67460 BDBM25771 STK629186 CCG-101194 CTK4C0163 FT-0674509 HMS2052H13 ( inverted question mark) 4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]m-ethyl]-1,3-benzenedimethanol; GR 33343X K590 1,3-Benzenedimethanol, 4-hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)- MolPort-005-933-084 S 2692 AB00513972 Salmeterol [USAN:INN:BAN] AN-6615 SMR000466295 BSPBio_000910 DSSTox_GSID_23571 GR 33343 X HMS3268K19 (inverted question mark) 4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]m-ethyl]-1,3-benzenedimethanol L000532 136112-01-1 NCGC00015938-03 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol Salmeterol (USAN/INN) ACM136112011 SAM001247096 BC202639 SR-01000076139-2 CAS-89365-50-4 CS-2815 Fluticasonepropiponate GR-33343X HSDB 7315 1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)- MLS000759000 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol Prestwick3_000945 89365-50-4 SalMeterol Xinafoate Adduct IMpurity AK173141 SCHEMBL4767 BPBio1_001002 TL80090037 CCG-205176 D05792 DB00938 GIIZNNXWQWCKIB-UHFFFAOYSA-N HMS2090E17 (+-)-4-Hydroxy-alpha'-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha'-diol KB-146003 1,3-Benzenedimethanol,4-hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]- MRF-0000468 365S504 SALMATEROL AB00513972-07 Salmeterolum API0004131 SN408D C-21992 CHEMBL1263 DSSTox_RID_77087 GR 33343X HMS3394H13 Lopac0_001100 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol NCGC00025247-01 5-[2-[6-(4-Phenylbutoxy)hexylamino]-1-hydroxyethyl]-2-hydroxybenzenemethanol Salmeterol Fluticasone Propionate Mixture ACMC-1C1VM SC-23297 BCP04199 SR-01000076139-6 CC-34358 CS0057 FT-0600807 GTPL559 HY-14302 1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl-, (+-)- MLS001424322 2-hydroxymethyl-4-{1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl}phenol Q-101428 94749-08-3 (xinafoate) Salmeterol [USAN:BAN:INN] AKOS005561914 Serevent BRD-A01320529-001-05-9 Tox21_113584 CHEBI:64064 D0L5YV [ Show all ]
Inchi Key	GIIZNNXWQWCKIB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
PubChem CID	5152
ChEMBL	CHEMBL1263
IUPHAR	559
BindingDB	25771
DrugBank	DB00938
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
EC50	1000.0 nM	PMID24835980, PMID24813741	BindingDB,ChEMBL
EC50	1258.93 nM	PMID19317397, PMID24359185, PMID21696967, PMID21925889, PMID20462258	ChEMBL
EC50	1259.0 nM	PMID19317397, PMID21696967, PMID21925889, PMID20462258	BindingDB
Kd	1862.0 nM	PMID15655528	BindingDB
Ki	7180.0 nM	PMID14730417	PDSP,BindingDB

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