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GPCR

Name	Beta-1 adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRB1
Synonym	Adrenergic receptor beta 1 Adrb-1 ADRB1R adrenergic receptor beta 1-AR beta1-adrenoceptor beta-1 adrenoreceptor Beta-1 adrenoceptor B1AR beta-1 adrenergic receptor [ Show all ]
Disease	Heart failure; Cardiogenic shock Heart failure Glaucoma Diabetes Coronary artery disease Circulatory disorders Chronic open-angle glaucoma; Ocular hypertension Chronic open-angle glaucoma High blood pressure High blood pressure; Angina Hypertension Septic shock; Neurogenic shock Open-angle glaucoma; Ocular hypertension Migraine Maintenance of normal sinus rhythm Hypertension; Ventricular premature beats Hypertension; Heart arrhythmia Hypertension; Angina pectoris Hypertension; Angina Ventricular fibrillation Central and peripheral nervous diseases Acute supraventricular tachycardia Open-angle glaucoma Allergy; Sepsis Angina pectoris Angina pectoris; Hypertension Bronchodilator Cardiac arrhythmias [ Show all ]
Length	477
Amino acid sequence	MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPARPPSPSPSPVPAPAPPPGPPRPAAAAATAPLANGRAGKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRELVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHATHGDRPRASGCLARPGPPPSPGAASDDDDDDVVGATPPARLLEPWAGCNGGAAADSDSSLDEPCRPGFASESKV
UniProt	P08588
Protein Data Bank	N/A
GPCR-HGmod model	P08588
3D structure model	This predicted structure model is from GPCR-EXP P08588.
BioLiP	N/A
Therapeutic Target Database	T44068
ChEMBL	CHEMBL213
IUPHAR	28
DrugBank	BE0000172

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	BSPBio_000910 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 SR-01000076139-2 CAS-89365-50-4 CS-2815 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 TL80090037 CCG-205176 D05792 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 C-21992 CHEMBL1263 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 SR-01000076139-6 CC-34358 CS0057 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 BRD-A01320529-001-05-9 Tox21_113584 CHEBI:64064 D0L5YV 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 C07241 CPD000466295 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 STK629186 CCG-101194 CTK4C0163 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 [ 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	251.0 nM	PMID24835980, PMID24813741, PMID22178551	BindingDB
EC50	251.19 nM	PMID24835980, PMID24813741, PMID22178551	ChEMBL
EC50	794.0 nM	PMID21723724, PMID19317397, PMID21696967, PMID21925889, PMID20462258	BindingDB
EC50	794.33 nM	PMID24359185, PMID21723724, PMID19317397, PMID20462258, PMID21696967, PMID21925889	ChEMBL
IC50	501.0 nM	PMID21723724, PMID22079756	BindingDB
IC50	501.19 nM	PMID21723724, PMID22079756	ChEMBL
Kd	4169.0 nM	PMID15655528	BindingDB
Ki	784.0 nM	PMID25065493	BindingDB,ChEMBL
Ki	801.0 nM	PMID20655218	BindingDB,ChEMBL
Ki	1600.0 nM	PMID14730417	PDSP,BindingDB
Ki	2300.0 nM	PMID20036561	BindingDB,ChEMBL
Ki	2511.89 nM	PMID24813741	ChEMBL
Ki	2512.0 nM	PMID24813741	BindingDB

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