Zhang Lab

University of Michigan

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	Bunolol
Molecular formula	C17H25NO3
IUPAC name	5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one
Molecular weight	291.391
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.4
Synonyms	CTK4F9942 SCHEMBL828612 1(2H)-Naphthalenone,5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro- AC1L1GZT Bunololum IXHBTMCLRNMKHZ-UHFFFAOYSA-N (+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone 5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone # BRN 1887243 C04883 NCGC00263903-02 (?)-5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalene-1(2H)-one hydrochloride,(?)-Bunolol hydrochloride 591B011 Bunololo DTXSID7022702 W-6412A (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one 27591-01-1 AC1Q6JRI Bunololum [INN-Latin] L000824 (+/-)-Bunolol 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one CC-25267 CHEMBL293030 SBI-0206800.P001 1(2H)-NAPHTHALENONE, 3,4-DIHYDRO-5-(3-(tert-BUTYLAMINO)-2-HYDROXYPROPOXY)- AB01563321_01 Bunololo [DCIT] FT-0756863 W-6421A (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone 3,4-Dihydro-5-(3-(tert-butylamino)-2-hydroxy)propoxy-1(2H)-naphthalenone BRD-A46876182-003-01-0 C-23665 LS-95038 (-)-5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-1(2H)- naphthalenone 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one Bunolol [INN] CHEBI:29110 [ Show all ]
Inchi Key	IXHBTMCLRNMKHZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3
PubChem CID	3914
ChEMBL	CHEMBL293030
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Kapp	0.015 uM	PMID37339	ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218