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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	ESMOLOL
Molecular formula	C16H25NO4
IUPAC name	methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
Molecular weight	295.379
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	1.9
Synonyms	AB00698516-07 AN-36314 BRN 5287174 CTK8F9496 Esmolol (INN) LS-31121 Methyl 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoate SL-8052 103598-03-4 3-[4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl]propionic Acid Methyl Ester AC-12058 ASL 8052-001 CC-27527 FT-0630886 methyl 3-[4-({2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]propanoate MRF-0000253 81161-17-3 (Hydrochloride) AKOS015960734 Benzenepropanoic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, methyl ester E1106 L001332 methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate NCGC00185766-05 (+/-)-esmolol AB00698516-09 API0002603 C-18519 D03XTC Esmolol [INN:BAN] methyl 3-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)propanoate methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate SR-01000763706 147E924 AC1L1RWQ BDBM50404796 CE0048 DB00187 GTPL7178 methyl 3-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]propanoate NCGC00185766-01 (+-)-Esmolol 84057-94-3 AN-34130 Brevibloc (TN) CHEMBL768 LS-185019 methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate SCHEMBL3605 (+/-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate AB00698516_10 AQNDDEOPVVGCPG-UHFFFAOYSA-N C06980 D07916 FT-0625711 methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate methyl p-[2-hydroxy-3-(isopropylamino)propoxy]hydrocinnamate SR-01000763706-3 3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid methyl ester 81147-92-4 AC1Q5ZXA Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, methyl ester CHEBI:88206 DTXSID4022995 HMS2090P06 Methyl 3-[4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl]propionate NCGC00185766-02 (+-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate [ Show all ]
Inchi Key	AQNDDEOPVVGCPG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
PubChem CID	59768
ChEMBL	CHEMBL768
IUPHAR	N/A
BindingDB	50404796
DrugBank	DB00187
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
IC50	197.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	113.7 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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