Zhang Lab

National University of Singapore

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

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●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 ●TCRfinder

●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 ●DeepMSA2 ●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	tamoxifen
Molecular formula	C26H29NO
IUPAC name	2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
Molecular weight	371.524
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	7.1
Synonyms	Valodex (TN) C07108 NCGC00024928-08 10331-EP2292233A2 cid_2733526 NCGC00024928-16 10331-EP2298746A1 DB00675 Nolvadex-D 10331-EP2305642A2 EINECS 234-118-0 Prestwick2_000146 10331-EP2311827A1 GTPL1016 Soltamox 10331-EP2374454A1 HMS3403J11 Tamoxen 2-[4-[1,2-di(phenyl)but-1-enyl]phenoxy]-n,n-dimethylethanamine Tamoxifen Drug Standard Solution AB00053547-16 (Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine Tamoxifeno AM84324 Istubol 094ZI81Y45 Tox21_500494 BPBio1_000278 MFCD00010454 10331-EP2272827A1 10331-EP2277865A1 [3H]-tamoxifen CCG-205277 NCGC00024928-11 10331-EP2292617A1 Crisafeno NCGC00024928-19 10331-EP2298780A1 DSSTox_GSID_34187 Novo-Tamoxifen 10331-EP2308833A2 Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl- Retaxim 10331-EP2316452A1 HMS1792J11 ST24049322 1ya4 ICI 47699 Tamoxifen (INN) 2060AH Tamoxifen, >=99% AB00053547_19 (Z)-2-(4-(1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethanamine Tamoxifenum [INN-Latin] B5965 KS-1472 1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene trans-Tamoxifen BRD-K93754473-048-05-3 NCGC00024928-01 BSPBio_001150 NCGC00024928-05 10331-EP2281815A1 NCGC00024928-14 10331-EP2295427A1 D08559 NCGC00261179-01 10331-EP2301933A1 EBD41546 Oncomox 10331-EP2311455A1 GA9513 SCHEMBL4084 10331-EP2316833A1 HMS2232C12 Tamone 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine ICI-47699 Tamoxifen (Z) 7728-73-6 (E/Z)-Tamoxifen Tamoxifene AJ-26679 IDI1_002170 (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE Tox21_201243 BIDD:GT0009 LP00494 10331-EP2270008A1 VA11813 W-108788 C26H29NO NCGC00024928-09 10331-EP2292576A2 Citofen NCGC00024928-17 10331-EP2298748A2 Diemon Nourytam 10331-EP2305671A1 Ethanamine, 2-(4-((1Z)-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl- Prestwick3_000146 10331-EP2311840A1 GTPL5384 Spectrum5_001417 10540-29-1 HSDB 6782 2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine Tamoxifen [INN:BAN] AB00053547-17 (Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethan-1-amine Tamoxifeno [INN-Spanish] AOB5640 KB-282403 1-p-.beta.-Dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene TRANS FORM OF TAMOXIFEN BRD-K93754473-001-02-9 MLS001332535 10331-EP2272832A1 NCGC00024928-03 10331-EP2277876A1 [3H]tamoxifen CCRIS 3275 NCGC00024928-12 10331-EP2295416A2 CS-2870 NCGC00254455-01 10331-EP2301536A1 DSSTox_RID_79121 NSC-727681 10331-EP2308855A1 Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl- SBI-0051170.P004 10331-EP2316831A1 HMS1990J11 ST24049323 2-[4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethylethanamine ICI-46,474 TAMOXIFEN (TAMOXIFEN CITRATE (54965-24-1)) 540T291 Tamoxifen, analytical standard AB00053547_20 (Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine Tocris-0999 BDBM20607 L024126 1-[4-(2-Dimethylaminoethoxy)phenyl]-1,2-diphenyl-1-butene UNII-094ZI81Y45 BRD-K93754473-048-10-3 BSPBio_001982 NCGC00024928-07 10331-EP2289892A1 CHEMBL83 NCGC00024928-15 10331-EP2298305A1 D0FP3G NKANXQFJJICGDU-QPLCGJKRSA-N 10331-EP2305640A2 EC 234-118-0 Pms-Tamoxifen 10331-EP2311825A1 Gen-Tamoxifen SMR000059172 10331-EP2316834A1 HMS3261D09 Tamoplex (TN) 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine IDI1_000258 Tamoxifen and its salts A801229 (Z)-1-(p-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene, trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine Tamoxifene [INN-French] AKOS022143035 Istubal (TN) (Z)-2-[p-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine Tox21_300539 BIDD:PXR0003 LS-393 10331-EP2270018A1 Valodex 10331-EP2275102A1 ZINC1530689 CAS-10540-29-1 NCGC00024928-10 10331-EP2292614A1 cMAP_000044 NCGC00024928-18 10331-EP2298778A1 DSSTox_CID_14187 Novaldex 10331-EP2305689A1 Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)- QTL1_000079 10331-EP2311842A2 HMS1362J11 Spectrum5_002043 13002-65-8 HY-13757A Tamoxifen (Hormonal therapy) Tamoxifen, 7 AB00053547-18 (Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine Tamoxifenum AX8001839 KB-80805 1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine BRD-K93754473-048-04-6 MLS001332536 NCGC00024928-04 10331-EP2280012A2 CHEBI:41774 NCGC00024928-13 10331-EP2295426A1 D07KSG NCGC00258795-01 10331-EP2301538A1 DTXSID1034187 NSC727681 10331-EP2308861A1 Ethylamine, N,N-dimethyl-2-(p-(1,2-diphenyl-1-butenyl)phenoxy)-, (Z)- SC-45564 10331-EP2316832A1 HMS2090N08 Tamizam 2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine ICI-46474 Tamoxifen (TN) 54965-24-1 (citrate) (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine Tamoxifen, certified reference material, TraceCERT(R) AC1MBZ3R (Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine (IUPAC) Tomaxithen BIDD:ER0008 Lopac0_001203 UPCMLD-DP027 BSPBio_000252 [ Show all ]
Inchi Key	NKANXQFJJICGDU-QPLCGJKRSA-N
Inchi ID	InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
PubChem CID	2733526
ChEMBL	CHEMBL83
IUPHAR	1016
BindingDB	20607
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	17289.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	9984.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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