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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	Tbhpbo
Molecular formula	C14H21N3O3
IUPAC name	4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
Molecular weight	279.34
Hydrogen bond acceptor	4
Hydrogen bond donor	4
XlogP	0.5
Synonyms	LS-177605 Spectrum4_000777 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2,3-dihydro-1H-1,3-benzodiazol-2-one AC1Q6M3F Cgp-12177 CTK5E8414 KBio1_001816 NCGC00015184-05 [3H]-CGP12177 2H-Benzimidazol-2-one,4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-1,3-dihydro- BRD-A34706053-003-01-9 CGP12177 D06SAW KBio2_007574 L000166 SCHEMBL2016211 (+/-)-CGP-12177A hydrochloride 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one 81047-99-6 Cgp 12177 GTPL532 NCGC00015184-03 Spectrum_001907 2H-Benzimidazol-2-one, 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)- 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride BDBM25747 CGP-12177A D01RRT KBio2_002438 KBioGR_001194 NCGC00025024-02 [3H]CGP 12177 4-(3-tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one C14H19N3O3 CGP12177A DivK1c_006872 Lopac0_000372 SpecPlus_000776 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1h-benzimidazol-2-ol AC1L1E8K Cgp 12177A CHEMBL420746 GTPL5387 NCGC00015184-04 2H-Benzimidazol-2-one, 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-1,3-dihydro- 4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-1,3-dihydro-2h-benzimidazol-2-one BDBM50027879 CGP-12177A hydrochloride D03BZW KBio2_005006 KBioSS_002444 NCGC00025024-03 [3H]CGP12177 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydro-2H-benzimidazol-2-one CCG-204467 CHEBI:73288 FT-0708718 [ Show all ]
Inchi Key	UMQUQWCJKFOUGV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)
PubChem CID	2687
ChEMBL	CHEMBL420746
IUPHAR	532, 5387
BindingDB	25747, 50027879
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	58.2 %	PMID23614528	ChEMBL
EC50	12.0 nM	PMID23614528	BindingDB
EC50	12.3 nM	PMID23614528	ChEMBL
Kd	0.62 nM	PMID15655528	BindingDB
Ki	0.398107 nM	PMID10079020	IUPHAR
Ki	0.501187 - 1.58489 nM	PMID15060759, PMID15655528	IUPHAR
Ki	4.5 nM	PMID14730417	PDSP,BindingDB

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