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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	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	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) C06849 CS-2452 DSSTox_RID_76685 Kerlone (TN) 1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol MRF-0000336 NCGC00024863-04 AC1L1DIZ SC-23071 BDBM50405521 Tox21_110091 Betaxolol [INN:BAN] BPBio1_000621 CC-24642 D07526 GTPL549 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 BSPBio_000563 DSSTox_CID_2674 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 Betoptic S C18H29NO3 CTK8F0838 DTXSID2022674 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 BRD-A02759312-003-03-9 CCG-204288 HMS2089I07 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 C-19113 CHEMBL423 DSSTox_GSID_22674 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 Betoptic S (TN) CAS-63659-18-7 D03ROX FT-0601531 (+/-)-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] BRD-A02759312-003-11-2 CHEBI:3082 DB00195 HMS3655P17 [ 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
Kd	2.95 nM	PMID2884312	BindingDB
Kd	2.951 nM	PMID27299736	ChEMBL
Kd	3.0 nM	PMID2884312	BindingDB
Kd	125.89 nM	PMID2884312	ChEMBL

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