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GLASS

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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	CHEMBL208352
Molecular formula	C24H25ClN2O3
IUPAC name	methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
Molecular weight	424.925
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	4.4
Synonyms	(r)-3'-{2-[2-(3-chloro-phenyl)-2-hydroxy-ethylamino]-ethylamino}-biphenyl-3-carboxylic acid methyl ester AFXVNMWMSXRKBE-QHCPKHFHSA-N (R)-3'-{2-[2-(3-chloro-phenyl)-2-hydroxy-ethylamino]ethylamino}-biphenyl-3-carboxylic acid methyl ester BDBM50002610 (R)-3'-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]amino]-[1,1'-biphenyl]-3-carboxylic acid methyl ester SCHEMBL2878113 [ Show all ]
Inchi Key	AFXVNMWMSXRKBE-QHCPKHFHSA-N
Inchi ID	InChI=1S/C24H25ClN2O3/c1-30-24(29)20-8-2-5-17(13-20)18-6-4-10-22(15-18)27-12-11-26-16-23(28)19-7-3-9-21(25)14-19/h2-10,13-15,23,26-28H,11-12,16H2,1H3/t23-/m0/s1
PubChem CID	9845280
ChEMBL	CHEMBL208352
IUPHAR	N/A
BindingDB	50002610
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	1258.93 nM	PMID16640337	ChEMBL
EC50	1259.0 nM	PMID16640337	BindingDB
Emax	10.0 %	PMID16640337	ChEMBL

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