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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	CHEMBL63825
Molecular formula	C31H29F3N6O5S
IUPAC name	N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-2-yl]benzenesulfonamide
Molecular weight	654.665
Hydrogen bond acceptor	13
Hydrogen bond donor	3
XlogP	4.7
Synonyms	N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-4-[4-(4-trifluoromethoxy-phenoxymethyl)-[1,2,3]triazol-2-yl]-benzenesulfonamide BDBM50092027 N-[4-[2-[[(R)-2-(3-Pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethoxy)phenoxymethyl]-2H-1,2,3-triazole-2-yl]benzenesulfonamide
Inchi Key	AWIMPECZNODLQB-PMERELPUSA-N
Inchi ID	InChI=1S/C31H29F3N6O5S/c32-31(33,34)45-28-11-9-27(10-12-28)44-21-25-19-37-40(38-25)26-7-13-29(14-8-26)46(42,43)39-24-5-3-22(4-6-24)15-17-36-20-30(41)23-2-1-16-35-18-23/h1-14,16,18-19,30,36,39,41H,15,17,20-21H2/t30-/m0/s1
PubChem CID	12049926
ChEMBL	CHEMBL63825
IUPHAR	N/A
BindingDB	50092027
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	6200.0 nM	PMID10999482	BindingDB,ChEMBL

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