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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	Inolin
Molecular formula	C19H23NO5
IUPAC name	1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Molecular weight	345.395
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.5
Synonyms	AC1Q56F8 LS-173897 Tretoquinol [MI] 1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol R(+)-TMQ (+_)-1,2,3,4-Tetrahydro-1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-isoquinolinediol 14187-92-9 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((3,4,5-trimethoxyphenyl)methyl)- DL-Trimetoquinol SCHEMBL249002 1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-isoquinoline-6,7-diol AQ-110 PDSP1_000588 Tretoquinol, (+/-)- (+/-)-6,7-Dihydroxy-1-(3',4',5'-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinoline 1-(3,4,5-Trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline CHEMBL299175 Racemic-trimetoquinol 21650-42-0 AC1L1KNZ TMQ, Racemic 1-(3,4,5-Trimethoxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol # BDBM50019355 PDSP2_000585 Trimetoquinol HCl (+/-)-Trimetoquinol 1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol CTK4C2838 RGVPOXRFEPSFGH-UHFFFAOYSA-N 1-(3',4',5'-trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline [ Show all ]
Inchi Key	RGVPOXRFEPSFGH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
PubChem CID	5581
ChEMBL	CHEMBL299175
IUPHAR	N/A
BindingDB	50019355
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activation	50.0 %	PMID11055339	ChEMBL
EC50	14.0 nM	PMID11055339	BindingDB,ChEMBL
IA	109.0 -	PMID10691685	ChEMBL
IC50	6.1 nM	PMID11055339	BindingDB,ChEMBL
Intrinsic activity	109.0 -	PMID10377236	ChEMBL
Ki	5.37 nM	PMID7915318	PDSP
Ki	10.47 nM	PMID7915318	BindingDB
Ki	323.59 nM	PMID10377236, PMID8809159	ChEMBL
pK	8.7 -	PMID10691685	ChEMBL
pKact	8.7 -	PMID10377236	ChEMBL
Selectivity ratio	1.0 -	PMID9016331	ChEMBL

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