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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	CGP 20712A
Molecular formula	C23H25F3N4O5
IUPAC name	2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide
Molecular weight	494.471
Hydrogen bond acceptor	10
Hydrogen bond donor	4
XlogP	2.3
Synonyms	C23H25F3N4O5 CGP-20712A D03JHA NCGC00024944-03 1-[2-(3-carbamoyl-4-hydroxyphenoxy)-ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]-phenoxy]-2-propanol 2-Hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide AC1Q5J4R CGP 20712-A CHEBI:91628 GTPL541 PDSP1_000801 (+/-)-2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)-1h-imidazol-2-yl]phenoxy]propyl]amino]ethoxy]-benzamide 2-hydroxy-5-{2-[(2-hydroxy-3-{4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy}propyl)amino]ethoxy}benzamide; methanesulfonic acid Benzamide, 2-hydroxy-5-(2-((2-hydroxy-3-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)phenoxy)propyl)amino)ethoxy)- CGP-20712 cid_2685 LS-177601 SR-01000076208 1-[2-(3 -carbamoyl-4-hydroxyphenoxy)-ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]-phenoxy]-2-propanol 137888-49-4 81015-67-0 CCG-204459 CGP-26505 D0J2CR NCGC00024944-04 2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide AKOS032953953 L000167 PDSP2_000788 BRD-A31575449-300-01-4 Cgp-20712-A CTK5E8392 NCGC00024944-02 SR-01000076208-7 1-[2-(3-carbamoyl-4-hydroxyphenoxy)-ethylamino]-3-[4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)-phenoxy]-2-propanol 2-Hydroxy-5-(2-(hydroxy-3-(4-((1-methyl-4-trifluoromethyl)-1H-imidazol-2-yl)phenoxy)propyl)aminoethoxy)benzamide AC1L1E8E Cgp 20712 CGP20712A GKJZEKSHCJELPL-UHFFFAOYSA-N PDSP1_000800 2-hydroxy-5-{2-[(2-hydroxy-3-{4-[1-methyl-4-(trifluoromethyl)-1h-imidazol-2-yl]phenoxy}propyl)amino]ethoxy}benzamide BDBM25746 Cgp 26505 CHEMBL280822 Lopac0_000364 SCHEMBL10914264 1-(2-((3-carbamoyl-4-hydroxy)phenoxy)ethylamino)-3-(4-(1-methyl-4-trifluoromethyl-2-imidazoylyl)phenoxy)-2-propanol methanesulfonate [ Show all ]
Inchi Key	GKJZEKSHCJELPL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33)
PubChem CID	2685
ChEMBL	CHEMBL280822
IUPHAR	541
BindingDB	25746
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Kd	0.3311 nM	PMID23614528	ChEMBL
Kd	0.331131 nM	PMID23614528	BindingDB
Kd	1.6 nM	PMID23614528, PMID15655528	BindingDB
Kd	1.622 nM	PMID23614528	ChEMBL
Kd	60.0 nM	PMID23614528	BindingDB
Kd	60.26 nM	PMID23614528	ChEMBL
Ki	0.63 - 3.16 nM	PMID10079020, PMID15655528, PMID10411574	IUPHAR
Ki	4.7 nM	PMID14730417	PDSP,BindingDB

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