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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	alprenolol
Molecular formula	C15H23NO2
IUPAC name	1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
Molecular weight	249.354
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	3.1
Synonyms	CHEBI:51211 EINECS 237-140-9 KBio2_000648 1-(2-Allylphenoxy)-3-(isopropylamino)-2-propanol # LS-121647 122259-67-0 NCGC00015099-09 AB00053431 Prestwick0_000250 Alfeprol [Russian] SPBio_002259 Alprenololum Yobir BDBM25764 CS-5734 DSSTox_CID_25127 H-56-28 (-)-1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol KBio3_001872 1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol NCGC00015099-03 2-Propanol, 1-(o-allylphenoxy)-3-(isopropylamino)- NCGC00089741-03 AC1L1CYO Prestwick3_000250 Spectrum4_001216 Apllobal (TN) BRD-A00993607-003-15-4 D01VAB DTXSID0045127 IDI1_000015 (RS)-Alprenolol;dl-Alprenolol L000961 1-isopropylamino-3-(2-allyl)phenoxypropan-2-ol NCGC00015099-06 Oprea1_368995 AKOS016376219 SCHEMBL34636 ALPRENOLOL,(+) Tox21_110084 Aptol (TN) CAS-13655-52-2 DB00866 GTPL563 KBio2_003216 1-(2-Allylphenoxy)-3-isopropylamino-2-propanol MCULE-8135107027 13655-52-2 NCGC00015099-11 AB00053431-13 Prestwick1_000250 allprenolol Spectrum2_001814 Alprenololum [INN-Latin] Yobir (TN) BPBio1_000044 CTK0H3293 DSSTox_GSID_45127 HMS2089G06 (-)-alprenolol hydrate d-tartrate KBioGR_001652 1-(o-Allylphenoxy)-3-isopropylamino)-2-propanol NCGC00015099-04 2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propenyl)phenoxy]- NCGC00089741-04 AC1Q57NL Regletin (TN) Alprenolol (INN) Spectrum5_001414 Aprenololo BSPBio_000040 D07156 Duriles (TN) KBio1_000015 Lopac0_000152 1-[2-(propen-2-ylphenoxy)]-3-(isopropylamino)propan-2-ol NCGC00015099-08 655A522 PAZJSJFMUHDSTF-UHFFFAOYSA-N Alfeprol SPBio_001827 ALPRENOLOL,(-) Tox21_110084_1 Atenenol CCG-204247 CHEMBL266195 DivK1c_000015 Gubernal (TN) KBio2_005784 1-(isopropylamino)-3-(2-allylphenoxy)-2-propanol MolPort-003-717-938 2-Propanol, 1-((1-methylethyl)amino)-3-(2-(2-propenyl)phenoxy)- NCGC00089741-02 AB00053431_14 Prestwick2_000250 Alpheprol Spectrum3_001066 API0006555 {2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(propan-2-yl)amine BRD-A00993607-003-05-5 d-isopropylamino-1(allyl 2'phenoxy)-3 propanol DSSTox_RID_80690 HY-B1517 (RS)-1-(2-allylphenoxy)-3-(isopropylamino)propan-2-ol KBioSS_000648 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol NCGC00015099-05 NINDS_000015 ACMC-1C1BC SBI-0050140.P003 Alprenolol [INN:BAN] Spectrum_000168 Aptine (TN) BSPBio_002652 [ Show all ]
Inchi Key	PAZJSJFMUHDSTF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
PubChem CID	2119
ChEMBL	CHEMBL266195
IUPHAR	563
BindingDB	25764
DrugBank	DB00866
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
Activity	46.4 %	PMID21870877	ChEMBL
IC50	4.88 nM	PMID6126588	BindingDB,ChEMBL
Kd	4.266 nM	PMID21870877	ChEMBL
Kd	4.3 nM	PMID21870877	BindingDB
Kd	11.0 nM	PMID21870877	BindingDB
Kd	11.22 nM	PMID21870877	ChEMBL
Kd	15.0 nM	PMID15655528	BindingDB
Kd	177.83 nM	PMID21870877	ChEMBL
Kd	178.0 nM	PMID21870877	BindingDB
Ki	5.8 nM	PMID14730417	PDSP

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