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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	acebutolol
Molecular formula	C18H28N2O4
IUPAC name	N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
Molecular weight	336.432
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	1.7
Synonyms	LS-45389 3'-(Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide AB00053574_13 Neptal Acebutololo RP 21823 API0000343 SPBio_002178 BSPBio_001986 Wesfalin (Salt/Mix) C06803 D0HD9K Epitope ID:146105 KBio2_000971 (.+/-.)-3'-Acetyl-4'-[2-hydroxy-3-(isopropylamino)propoxy]butyranilide 1-(2-Acetyl-4-n-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane MCULE-6278379694 34381-68-5 (hydrochloride) N-[3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]butanamide Acebrutololum Prent (TN) Acetobutolol SCHEMBL3772 BPBio1_000283 Spectrum4_000802 Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-,monohydrochloride,(+-)- CCRIS 9214 DivK1c_000612 GTPL7107 (+-)-3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide KBio3_001486 KS-000024QQ N-(3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide 5'-Butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide Acebutolol (USAN/INN) Prestwick2_000069 AKOS015963037 Sectral (TN) BRN 2162244 ST2407367 Butanamide,N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]- CHEMBL642 DTXSID2048539 KB-258149 (+/-)-acebutolol (.+/-.)-Acebutolol M & B 17803A 3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanimidic acid AB00053574_14 NINDS_000612 Acebutololum SBI-0051584.P003 AX8112020 Spectrum2_001340 Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-, (+-)- C18H28N2O4 FT-0660953 KBio2_003539 1-[2-Acetyl-4-(butyrylamino)phenoxy]-3-(isopropylamino)-2-propanol MolPort-003-844-375 37517-30-9 N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide Acebrutololum [INN-Latin] Prestwick0_000069 Acetobutolol [INN-Spanish] Sectral BRD-A29260609-003-05-4 Spectrum5_001399 Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]- CHEBI:2379 dl-Acebutolol IDI1_000612 (+-)-Acebutolol KBioGR_001283 L000998 28197-63-9 N-(3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide # AB00053574 NCGC00018215-02 Acebutolol [USAN:INN:BAN] Prestwick3_000069 AN-25625 SPBio_001499 BSPBio_000257 ST2407368 C-34995 D02338 EINECS 253-539-0 KBio1_000612 (.+/-.)-3'-Acetyl-4'-[2-hydroxy-3-(1-methylethylamino)propoxy]butyranilide (.+/-.)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)butanamide M&B-17803 A 3'-Acetyl-4'-(2-hydroxy-3-isopropylaminopropoxy)butyranilid N-[3-Acetyl-4-(2-hydroxy-3-propan-2-ylaminopropoxy)-phenyl] butanamide AC1L1CNH Prent Acebutololum [INN-Latin] SC-47252 BDBM25755 Spectrum3_000573 Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-,monohydrochloride,( -)- CC-31988 DB01193 GOEMGAFJFRBGGG-UHFFFAOYSA-N KBio2_006107 KBioSS_000971 197A639 N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)butyramide 4CH-016896 N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide Prestwick1_000069 ACM37517309 Sectral (Salt/Mix) BRD-A29260609-003-15-3 Spectrum_000491 Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-, (.+/-.)- DS-3129 IL 17803A (Salt/Mix) (+-)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)butanamide [ Show all ]
Inchi Key	GOEMGAFJFRBGGG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
PubChem CID	1978
ChEMBL	CHEMBL642
IUPHAR	N/A
BindingDB	25755
DrugBank	DB01193
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	731.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Kd	347.0 nM	PMID15655528	BindingDB
Ki	422.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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