Zhang Lab

National University of Singapore

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 ●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	acebutolol
Molecular formula	C18H28N2O4
IUPAC name	N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
Molecular weight	336.432
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	1.7
Synonyms	BRN 2162244 ST2407367 Butanamide,N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]- CHEMBL642 DTXSID2048539 KB-258149 (+/-)-acebutolol KS-000024QQ N-(3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide 5'-Butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide Acebutolol (USAN/INN) Prestwick2_000069 AKOS015963037 Sectral (TN) Spectrum2_001340 Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-, (+-)- C18H28N2O4 FT-0660953 KBio2_003539 (.+/-.)-Acebutolol M & B 17803A 3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanimidic acid AB00053574_14 NINDS_000612 Acebutololum SBI-0051584.P003 AX8112020 Spectrum5_001399 Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]- CHEBI:2379 dl-Acebutolol IDI1_000612 (+-)-Acebutolol KBioGR_001283 1-[2-Acetyl-4-(butyrylamino)phenoxy]-3-(isopropylamino)-2-propanol MolPort-003-844-375 37517-30-9 N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide Acebrutololum [INN-Latin] Prestwick0_000069 Acetobutolol [INN-Spanish] Sectral BRD-A29260609-003-05-4 BSPBio_000257 ST2407368 C-34995 D02338 EINECS 253-539-0 KBio1_000612 (.+/-.)-3'-Acetyl-4'-[2-hydroxy-3-(1-methylethylamino)propoxy]butyranilide L000998 28197-63-9 N-(3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide # AB00053574 NCGC00018215-02 Acebutolol [USAN:INN:BAN] Prestwick3_000069 AN-25625 SPBio_001499 Spectrum3_000573 Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-,monohydrochloride,( -)- CC-31988 DB01193 GOEMGAFJFRBGGG-UHFFFAOYSA-N KBio2_006107 (.+/-.)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)butanamide M&B-17803 A 3'-Acetyl-4'-(2-hydroxy-3-isopropylaminopropoxy)butyranilid N-[3-Acetyl-4-(2-hydroxy-3-propan-2-ylaminopropoxy)-phenyl] butanamide AC1L1CNH Prent Acebutololum [INN-Latin] SC-47252 BDBM25755 BRD-A29260609-003-15-3 Spectrum_000491 Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-, (.+/-.)- DS-3129 IL 17803A (Salt/Mix) (+-)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)butanamide KBioSS_000971 197A639 N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)butyramide 4CH-016896 N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide Prestwick1_000069 ACM37517309 Sectral (Salt/Mix) BSPBio_001986 Wesfalin (Salt/Mix) C06803 D0HD9K Epitope ID:146105 KBio2_000971 (.+/-.)-3'-Acetyl-4'-[2-hydroxy-3-(isopropylamino)propoxy]butyranilide LS-45389 3'-(Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide AB00053574_13 Neptal Acebutololo RP 21823 API0000343 SPBio_002178 Spectrum4_000802 Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-,monohydrochloride,(+-)- CCRIS 9214 DivK1c_000612 GTPL7107 (+-)-3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide KBio3_001486 1-(2-Acetyl-4-n-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane MCULE-6278379694 34381-68-5 (hydrochloride) N-[3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]butanamide Acebrutololum Prent (TN) Acetobutolol SCHEMBL3772 BPBio1_000283 [ Show all ]
Inchi Key	GOEMGAFJFRBGGG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
PubChem CID	1978
ChEMBL	CHEMBL642
IUPHAR	N/A
BindingDB	25755
DrugBank	DB01193
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	125.89 nM	PMID1968985	BindingDB

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417