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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	Sibenadet
Molecular formula	C22H28N2O5S2
IUPAC name	4-hydroxy-7-[2-[2-[3-(2-phenylethoxy)propylsulfonyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
Molecular weight	464.595
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	2.7
Synonyms	154189-40-9 AR-C 68397 L001485 4-hydroxy-7-[2-[2-(3-phenethyloxypropylsulfonyl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one BDBM50128690 SCHEMBL48983 DTXSID50165552 UNII-N32934RHGW 2(3H)-Benzothiazolone, 4-hydroxy-7-(2-((2-((3-(2-phenylethoxy)propyl)sulfonyl)ethyl)amino)ethyl)- AR-C 68397XX N32934RHGW 4-Hydroxy-7-[2-[[2-[[3-(2-phenylethoxy)propyl]sulfonyl]ethyl]amino]ethyl]-2(3H)-benzothiazolone AC1L4DOB FT-0674579 ZINC36268680 4-Hydroxy-7-(2-((2-((3-(2-phenylethoxy)propyl)sulfonyl)ethyl)amino)ethyl)-1,3-benzothiazol-2(3H)-one ARC-68397 SB-07499 4-Hydroxy-7-{2-[2-(3-phenethyloxy-propane-1-sulfonyl)-ethylamino]-ethyl}-3H-benzothiazol-2-one CHEMBL82663 Sibenadet [INN:BAN] [ Show all ]
Inchi Key	DBCKRBGYGMVSTI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H28N2O5S2/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-11-23-12-16-31(27,28)15-4-13-29-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)
PubChem CID	183812
ChEMBL	CHEMBL82663
IUPHAR	N/A
BindingDB	50128690
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<10000.0 nM	PMID21723724, PMID22079756	ChEMBL
IC50	>10000.0 nM	PMID21723724, PMID22079756	BindingDB
Ki	3922.0 nM	PMID22932315	BindingDB,ChEMBL

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