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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	clenbuterol
Molecular formula	C12H18Cl2N2O
IUPAC name	1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
Molecular weight	277.189
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	2.2
Synonyms	(+/-)-clenbuterol KBioGR_001066 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol NCGC00163150-02 4-Amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol Planipart [veterinary] AB00053680_13 SPBio_002330 BDBM27958 Tox21_112016 BRN 1076467 Clenbuterol (INN) CTK1H4006 DSSTox_GSID_22833 FT-0701019 KBio1_000794 (RS)-Clenbutero LS-30602 148C279 NCGC00163150-05 50306-01-9 Prestwick1_000345 ACM50306031 Spectrum4_001099 BENZENEMETHANOL, 4-AMINO-3,5-DICHLORO-alpha-(((1,1-DIMETHYLETHYL)AMINO)METHYL)- CAS-37148-27-9 Clenbuterol [INN:BAN] EINECS 253-366-0 (+)-4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol KBio2_007180 1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanol NAB-365 4-Amino-.alpha.-[(tert-butylamino)methyl]-3,5-dichlorobenzyl alcohol P 5369 AB00053680 SBI-0051858.P002 API0002046 SR-01000721909-2 BPBio1_000451 CHEMBL49080 Contraspasmin dl-Clenbuterol FT-0665081 HMS2089I15 (-)-4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol KBioGR_001518 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol # NCGC00163150-03 4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol Planipart [veterinary] (TN) AC-10284 Spectrum3_000975 Benzenemethanol, 4-amino-3,5-dichloro-.alpha.-[[(1,1-dimethylethyl)amino]methyl]- Tox21_112016_1 BSPBio_000409 clenbuterol (product) D07713 DSSTox_RID_76749 KBio2_002044 Monores NCGC00163150-07 50306-03-1 Prestwick2_000345 ACM50499600 Spectrum5_001497 Benzenemethanol,4-amino-3,5-dichloro-a-[[(1,1-dimethylethyl)amino]methyl]-,(as)- CHEBI:174690 Clenbuterolum DB01407 EINECS 256-529-4 (+-)-clenbuterol KBio3_001829 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol NCGC00163150-01 4-Amino-3,5-dichloro-.alpha.-(((1,1-dimethylethyl)amino)methyl)benzenemethanol Planipart AB00053680-12 SCHEMBL4722 BC200547 STJMRWALKKWQGH-UHFFFAOYSA-N BRD-A75726477-003-04-9 Contraspasmin (TN) DSSTox_CID_2833 FT-0665082 IDI1_000794 (-)-4-amino-alpha-[(tert-butylamino)methyl]-3,5-dichlorobenzyl alcohol KBioSS_002044 1-(4-amino-3,5-dichlorophenyl)-2-[(1,1-dimethylethyl)amino]ethanol NCGC00163150-04 4-Amino-alpha-[(tert-butylamino)methyl]-3,5-dichlorobenzyl alcohol Prestwick0_000345 AC1L1EGH Spectrum4_000743 Benzenemethanol, 4-amino-3,5-dichloro-?-[[(1,1-dimethylethyl)amino]methyl]- BSPBio_002609 Clenbuterol [BAN:INN] D0X5NX DTXSID7022833 (+)-4-Amino-3,5-dichloro-alpha-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol KBio2_004612 1-(4-amino-3,5-dichloro-phenyl)-2-(tert-butylamino)ethanol NAB 365 37148-27-9 NINDS_000794 50499-60-0 Prestwick3_000345 AKOS007930151 Spectrum_001564 Benzyl alcohol, 4-amino-alpha-((tert-butylamino)methyl)-3,5-dichloro- Clenbuterolum [INN-Latin] DivK1c_000794 FT-0665080 [ Show all ]
Inchi Key	STJMRWALKKWQGH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
PubChem CID	2783
ChEMBL	CHEMBL49080
IUPHAR	N/A
BindingDB	27958
DrugBank	DB01407
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
IC50	120.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	69.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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