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-2 adrenergic receptor
Species	Cavia porcellus (Guinea pig)
Gene	Adrb2
Synonym	Beta-2 adrenoceptor Beta-2 adrenoreceptor
Disease	N/A for non-human GPCRs
Length	418
Amino acid sequence	MGHLGNGSDFLLAPNASHAPDHNVTRERDEAWVVGMAIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGASHILMNMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVVILMVWVVSGLTSFLPIQMHWYRATHKDAINCYAEETCCDFFTNQAYAIASSIVSFYLPLVVMVFVYSRVFQVAKKQLQKIDRSEGRFHTQNLSQVEQDGRSGHGLRRSSKFYLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIPKEVYILLNWVGYVNSAFNPLIYCRSPDFRIAFQELLCLRRSALKAYGNDCSSNSNGKTDYTGEPNVCHQGQEKERELLCEDPPGTEDLVSCPGTVPSDSIDSQGRNYSTNDSLL
UniProt	Q8K4Z4
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	CHEMBL5414
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	ESMOLOL
Molecular formula	C16H25NO4
IUPAC name	methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
Molecular weight	295.379
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	1.9
Synonyms	FT-0630886 methyl 3-[4-({2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]propanoate MRF-0000253 3-[4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl]propionic Acid Methyl Ester AC-12058 ASL 8052-001 CC-27527 L001332 methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate NCGC00185766-05 (+/-)-esmolol 81161-17-3 (Hydrochloride) AKOS015960734 Benzenepropanoic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, methyl ester E1106 methyl 3-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)propanoate methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate SR-01000763706 147E924 AB00698516-09 API0002603 C-18519 D03XTC Esmolol [INN:BAN] GTPL7178 methyl 3-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]propanoate NCGC00185766-01 (+-)-Esmolol AC1L1RWQ BDBM50404796 CE0048 DB00187 LS-185019 methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate SCHEMBL3605 (+/-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate 84057-94-3 AN-34130 Brevibloc (TN) CHEMBL768 methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate methyl p-[2-hydroxy-3-(isopropylamino)propoxy]hydrocinnamate SR-01000763706-3 3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid methyl ester AB00698516_10 AQNDDEOPVVGCPG-UHFFFAOYSA-N C06980 D07916 FT-0625711 HMS2090P06 Methyl 3-[4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl]propionate NCGC00185766-02 (+-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate 81147-92-4 AC1Q5ZXA Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, methyl ester CHEBI:88206 DTXSID4022995 LS-31121 Methyl 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoate SL-8052 103598-03-4 AB00698516-07 AN-36314 BRN 5287174 CTK8F9496 Esmolol (INN) [ Show all ]
Inchi Key	AQNDDEOPVVGCPG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
PubChem CID	59768
ChEMBL	CHEMBL768
IUPHAR	N/A
BindingDB	50404796
DrugBank	DB00187
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Kd	6309.57 nM	PMID6130154	BindingDB,ChEMBL

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