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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	CHEMBL431048
Molecular formula	C30H37F2N5O8S2
IUPAC name	1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
Molecular weight	697.77
Hydrogen bond acceptor	13
Hydrogen bond donor	6
XlogP	1.7
Synonyms	BHZXRWNFNZHPOG-DEOSSOPVSA-N N-(5-{(2S)-3-[(1-{4-[3-(2,5-Difluoro-benzyl)-ureido]-benzenesulfonyl}-piperidin-4-ylmethyl)-amino]-2-hydroxy-propoxy}-2-hydroxy-phenyl)-methanesulfonamide N-(5-{(S)-3-[(1-{4-[3-(2,5-Difluoro-benzyl)-ureido]-benzenesulfonyl}-piperidin-4-ylmethyl)-amino]-2-hydroxy-propoxy}-2-hydroxy-phenyl)-methanesulfonamide BDBM50119187 SCHEMBL7137130 1-(2,5-Difluorobenzyl)-3-[4-[4-[[[(2S)-2-hydroxy-3-[3-(methylsulfonylamino)-4-hydroxyphenoxy]propyl]amino]methyl]piperidinosulfonyl]phenyl]urea [ Show all ]
Inchi Key	BHZXRWNFNZHPOG-DEOSSOPVSA-N
Inchi ID	InChI=1S/C30H37F2N5O8S2/c1-46(41,42)36-28-15-25(5-9-29(28)39)45-19-24(38)18-33-16-20-10-12-37(13-11-20)47(43,44)26-6-3-23(4-7-26)35-30(40)34-17-21-14-22(31)2-8-27(21)32/h2-9,14-15,20,24,33,36,38-39H,10-13,16-19H2,1H3,(H2,34,35,40)/t24-/m0/s1
PubChem CID	10283539
ChEMBL	CHEMBL431048
IUPHAR	N/A
BindingDB	50119187
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	353.0 nM	PMID12270183	BindingDB,ChEMBL
IC50	6156.0 nM	PMID12270183	BindingDB
IC50	6156.0 nM	PMID12270183	ChEMBL
Intrinsic activity	0.49 -	PMID12270183	ChEMBL

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