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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	timolol
Molecular formula	C13H24N4O3S
IUPAC name	(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
Molecular weight	316.42
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	1.8
Synonyms	NCGC00016798-02 194288-09-0 NCGC00022033-02 Phoxal-timolol API0004422 S(-)-Timolol maleate BDBM50292219 Tim-AK BPBio1_001008 Timolol maleate CC-35068 Timoptic DB00373 Tox21_110614 GTPL565 Lopac0_001189 (S)-1-(1,1-(Dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol (S)-1-tert-Butylamino-3-(4-morpholin-4-yl-[1,2,5]thiadiazol-3-yloxy)-propan-2-ol NCGC00016798-06 2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-, (2S)- Novo-Timol AB00513729 Prestwick0_000948 Apo-Timop SPBio_003075 Betimol (TN) BSPBio_000916 Timolol [USAN] CHEMBL499 Timoptic OcuDose. (TN) DSSTox_RID_77140 W-107148 HSDB 6533 (-)-3-Morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole MolPort-006-125-123 NCGC00016038-02 1-(tert-butylamino)-3-[4-(1,4-oxazinan-4-yl)-1,2,5-thiadiazol-3-yloxy]-(2S)-propan-2-ol NCGC00016798-09 26921-17-5 (maleate (1:1) salt) Oprea1_640981 AC1Q59QM Prestwick3_000948 ARONIS24479 Tenopt Blocadren Timolol anhydrous CAS-26839-75-8 Timololum [INN-Latin] D08600 Timoptol FT-0630529 L-714,465 (2S)-1-[(1,1-dimethylethyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol (S)-1-(tert-Butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol NCGC00016798-03 2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-, (2S)- NCGC00022033-04 5JKY92S7BR Phoxal-timolol (TN) Apo-Timol S-(-)-3-(3-tert-Butylamino-2-hydroxypropoxy)-4-morpholino-1,2,5-thiadiazole Betim Tim-AK (TN) BRD-K08806317-050-03-6 Timolol Maleate, (1:1) Salt CHEBI:9599 Timoptic (TN) DSSTox_CID_3674 Tox21_110614_1 HMS2089I11 LS-122231 (S)-timolol NCGC00016798-07 2-Propanol,1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-,(2S)- Nu-Timolol AB00513729-17 Prestwick1_000948 Apo-Timop (TN) ST072193 BIDD:GT0073 Timolol (INN) C-19486 Timololo CTK4F8602 Timoptic-XE DTXSID4023674 ZINC2176 Istalol (2S)-1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol NC00592 NCGC00016798-01 131628-37-0 NCGC00016798-11 Optimol AKOS015969764 Proflax BBC/645 TIM Blocadren (TN) Timolol GFS CAS-26921-17-5 Timopic Tocris-0649 Gen-Timolol (TN) Lopac-T-6394 (2S)-3-[(tert-butyl)amino]-1-(4-morpholin-4-yl(1,2,5-thiadiazol-3-yl)oxy)propa n-2-ol (S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol NCGC00016798-05 2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-, (S)- NCGC00022033-05 839T758 PMS-Timolol (TN) Apo-Timol (TN) SCHEMBL4912 Betimol Timacar BRD-K08806317-103-02-5 Timolol [USAN:INN] Timoptic OcuDose DSSTox_GSID_23674 UNII-5JKY92S7BR HMS3259C20 MK-950 NCGC00016038-01 (S)-timolol (anhydrous) NCGC00016798-08 26839-75-8 Nu-Timolol (TN) AC1L1PYN Prestwick2_000948 Aquanil Temserin BLJRIMJGRPQVNF-JTQLQIEISA-N Timolol (TN) C07141 Timololum D05UVD Timoptic-XE (TN) EINECS 248-032-6 Istalol (TN) (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol [ Show all ]
Inchi Key	BLJRIMJGRPQVNF-JTQLQIEISA-N
Inchi ID	InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
PubChem CID	33624
ChEMBL	CHEMBL499
IUPHAR	565
BindingDB	50292219
DrugBank	DB00373
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	2.603 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	1.503 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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