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	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	DEXPROPRANOLOL
Molecular formula	C16H21NO2
IUPAC name	(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
Molecular weight	259.349
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	3.0
Synonyms	PDSP2_000763 R (+)-Propanolol AY-20694 SMR000875288 CAS-5051-22-9 UNII-PG6KY07UD7 D04JEE Dexpropranololum [INN-Latin] etalong Innopran XL (TN) (2R)-1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol NCGC00015798-01 (S)-(-)-PROPRANOLOL NCGC00016429-05 2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, (R)- Prestwick0_001075 AJ-08417 R-(+)-Propranolol BIDD:GT0130 Tocris-0624 Despropranolo DSSTox_CID_25304 Inderal (TN) (+)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol Lopac-P-0884 (2R)-3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol NCGC00015798-11 1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol NCGC00024814-01 2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (2R)- 3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol Propranolol (INN) AQHHHDLHHXJYJD-CQSZACIVSA-N SCHEMBL25255 CAS-13071-11-9 Tox21_110435_1 d-(+)-Propranolol Dexpropranolol [INN:BAN] DTXSID3045304 INDERIDE-40/25 (2R)-1-(1-naphthalenyloxy)-3-(propan-2-ylamino)-2-propanol;hydrochloride MLS001333595 (R)-1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol NCGC00016429-03 2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-(9CI) PDSP1_000775 PDSP2_001073 AB00514691 R(+)-propranolol BDBM60973 SPBio_002995 CAS-839971 ZINC20240 DB03322 Dextropropranolol FT-0650563 Intermigran (2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol NCGC00015798-02 1-(1-Naphthyloxy)-2-hydroxy-3-(isopropylamino)propane NCGC00016429-06 2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, (R)- (9CI) 2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (R)- Prestwick1_001075 AKOS025212355 Reducorline BRD-K92830582-003-04-8 Tocris-0835 CHEMBL275742 Despropranolo [DCIT] DSSTox_GSID_45304 Inderal LA (TN) (+)-1-Isopropylamino-3-(1-naphthyloxy)-2-propanol Lopac-P-8688 (R)-(+)-Propanolol hydrochloride NCGC00016429-01 1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol, (R)- NCGC00024814-02 5051-22-9 Propranolol (TN) Avlocardyl (TN) Servanolol CAS-318-98-9 UNII-9Y8NXQ24VQ component AQHHHDLHHXJYJD-CQSZACIVSA-N D-Propranolol Dexpropranololum EINECS 225-749-2 INDERIDE-80/25 (2R)-1-(isopropylamino)-3-(1-naphthoxy)propan-2-ol;hydrochloride MolPort-002-051-372 (R)-Propranolol NCGC00016429-04 2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, (+-)-(9CI) PDSP1_001089 PG6KY07UD7 AC1L2HPB R,S-Propranolol Hydrochloride Betachron Sumial (TN) CHEBI:8736 Deralin (TN) Dociton (TN) GTPL7596 (+)-(r)-propranolol Kemi S (2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride NCGC00015798-03 1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol NCGC00024690-01 2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-, (+)- 2R-Propranolol Prestwick2_001075 Anaprilinum (TN) SC-95481 C11193 Tox21_110435 cid_66366 DSSTox_RID_80790 Inderalici (TN) (+)-Propranolol LS-122411 (R)-(+)-propranolol NCGC00016429-02 1-[(1-methylethyl)amino]-3-(naphthalen-1-yloxy)propan-2-ol Obzidan [ Show all ]
Inchi Key	AQHHHDLHHXJYJD-CQSZACIVSA-N
Inchi ID	InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1
PubChem CID	21138
ChEMBL	CHEMBL275742
IUPHAR	N/A
BindingDB	60973
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	370.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	214.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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