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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	betaxolol
Molecular formula	C18H29NO3
IUPAC name	1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
Molecular weight	307.434
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.8
Synonyms	BRD-A02759312-003-03-9 CCG-204288 HMS2089I07 KM0772 1-[(4-{2-[(cyclopropylmethyl)oxy]ethyl}phenyl)oxy]-3-[(1-methylethyl)amino]propan-2-ol NCGC00015159-04 NWIUTZDMDHAVTP-UHFFFAOYSA-N AK546815 SCHEMBL23530 beta-Xolol Tox21_110091_1 Betaxololum C-19113 CHEMBL423 DSSTox_GSID_22674 I14-16995 (3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxypropyl)(propan-2-yl)amine Lokren (TN) 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol NCGC00015159-08 659X187 Prestwick2_000382 AN-1136 SL-75212-10 Betaxolol (INN) Betoptic Betoptic S (TN) CAS-63659-18-7 D03ROX FT-0601531 Kerlone 1-(4-[2-(Cyclopropylmethoxy)ethyl]phenoxy)-3-(isopropylamino)-2-propanol # MolPort-003-845-027 2-Propanol,1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]- NCGC00024863-03 AC-1115 s2091 BC227945 TC-030604 Betaxolol S BRD-A02759312-003-11-2 CHEBI:3082 DB00195 HMS3655P17 (+/-)-1-[p-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)-2-propanol KS-00001F72 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)propan-2-ol NCGC00015159-05 63659-18-7 Prestwick0_000382 AKOS015841671 SL 75212 Betaxololum [INN-Latin] C06849 CS-2452 DSSTox_RID_76685 K005 1-(4-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol Lopac0_000193 1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol NCGC00015159-09 A834454 Prestwick3_000382 API0024704 SPBio_002484 Betaxolol (TN) Betoptic (TN) BPBio1_000621 CC-24642 D07526 GTPL549 Kerlone (TN) 1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol MRF-0000336 NCGC00024863-04 AC1L1DIZ SC-23071 BDBM50405521 Tox21_110091 Betaxolol [INN:BAN] BSPBio_000563 DSSTox_CID_2674 HY-B0381 (.+/-.)-1-[p-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)-2-propanol L000125 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)-2-propanol NCGC00015159-06 63659-19-8 (hydrochloride) Prestwick1_000382 ALO-1401-02 SL-75212 Betaxolol (Betoptic) Betazolol Betoptic S C18H29NO3 CTK8F0838 DTXSID2022674 KERLEDEX 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)propan-2-ol LS-122005 2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)- NCGC00015159-11 AB2000495 Q-200713 AS-14125 SW196917-5 Betaxolol HCL [ Show all ]
Inchi Key	NWIUTZDMDHAVTP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
PubChem CID	2369
ChEMBL	CHEMBL423
IUPHAR	549
BindingDB	50405521
DrugBank	DB00195
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	37.0 nM	PMID6126588	BindingDB
IC50	37.1 nM	PMID6126588	ChEMBL
Kd	1.585 nM	PMID25799158	ChEMBL
Ki	1.58489 nM	PMID10079020	IUPHAR

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