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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	CHEMBL585751
Molecular formula	C27H38N4O8S
IUPAC name	3-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]propane-1-sulfonic acid
Molecular weight	578.681
Hydrogen bond acceptor	10
Hydrogen bond donor	7
XlogP	-2.2
Synonyms	BDBM50301250 3-(4-(4-(2-(2-hydroxy-2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethylamino)-2-methylpropyl)phenylamino)-4-oxobutylamino)propane-1-sulfonic acid
Inchi Key	ALTXSPRIGGSYRV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H38N4O8S/c1-27(2,29-16-22(33)20-10-11-21(32)25-26(20)39-17-24(35)31-25)15-18-6-8-19(9-7-18)30-23(34)5-3-12-28-13-4-14-40(36,37)38/h6-11,22,28-29,32-33H,3-5,12-17H2,1-2H3,(H,30,34)(H,31,35)(H,36,37,38)
PubChem CID	45101522
ChEMBL	CHEMBL585751
IUPHAR	N/A
BindingDB	50301250
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	9.9 nM	PMID19643607	BindingDB,ChEMBL
Intrinsic activity	95.0 %	PMID19643607	ChEMBL

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