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GPCR

Name	Beta-1 adrenergic receptor
Species	Rattus norvegicus (Rat)
Gene	Adrb1
Synonym	adrenergic receptor beta1-adrenoceptor Beta-1 adrenoreceptor Beta-1 adrenoceptor beta-1 adrenergic receptor ADRB1R beta 1-AR B1AR Adrenergic receptor beta 1 Adrb-1 [ Show all ]
Disease	N/A for non-human GPCRs
Length	466
Amino acid sequence	MGAGALALGASEPCNLSSAAPLPDGAATAARLLVLASPPASLLPPASEGSAPLSQQWTAGMGLLLALIVLLIVVGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITLPFRYQSLLTRARARALVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLTGPPRPPSPAPSPSPGPPRPADSLANGRSSKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRDLVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAACRRRAAHGDRPRASGCLARAGPPPSPGAPSDDDDDDAGATPPARLLEPWAGCNGGTTTVDSDSSLDEPGRQGFSSESKV
UniProt	P18090
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3252
IUPHAR	N/A
DrugBank	N/A

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	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 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 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)-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 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 (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 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 NCGC00016798-01 131628-37-0 NCGC00016798-11 Optimol AKOS015969764 Proflax BBC/645 TIM Timacar BRD-K08806317-103-02-5 Timolol [USAN:INN] Timoptic OcuDose DSSTox_GSID_23674 UNII-5JKY92S7BR HMS3259C20 MK-950 (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 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 NCGC00016038-01 (S)-timolol (anhydrous) NCGC00016798-08 26839-75-8 Nu-Timolol (TN) AC1L1PYN Prestwick2_000948 Aquanil Temserin 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 NCGC00016798-02 194288-09-0 NCGC00022033-02 Phoxal-timolol API0004422 S(-)-Timolol maleate BDBM50292219 Tim-AK 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 (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) [ 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
Ki	3.162 nM	PMID16759089	ChEMBL
Ki	7.943 nM	PMID16759089	ChEMBL
Ki	15.85 nM	PMID16759089	ChEMBL
Ki	31.62 nM	PMID16759089	ChEMBL
Ki	630.96 nM	PMID16759089	ChEMBL

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