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-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	(R)-timolol
Molecular formula	C13H24N4O3S
IUPAC name	(2R)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
Molecular weight	316.42
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	1.8
Synonyms	(+)-1-(tert-Butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol 2-Propanol,1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-,(2R)- BDBM50404945 CTK4F8603 KBio2_003240 NINDS_000178 Spectrum3_001366 (2r)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol BRD-K30421593-050-03-1 EINECS 248-033-1 KBioGR_001767 R-Timolol Spectrum_000192 1-(tert-Butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)-2-propanol AC1Q59G3 KBio1_000178 MCULE-6334087691 SPBio_001487 UNII-2BG20ZUO2E (+)-timolol 26839-76-9 BLJRIMJGRPQVNF-SNVBAGLBSA-N d-Timolol KBio2_005808 R)-(+)-Timolol Spectrum4_001164 (r)-1-(tert-butylamino)-3-(4-morpholino-1,2,5-thiadiazol-3-yloxy)propan-2-ol AB00053554_02 BSPBio_002892 FT-0700860 KBioSS_000672 SBI-0051535.P003 Timolol, (+)- 2-Propanol, 1-(tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)- AKOS030254981 CHEMBL1744069 KBio2_000672 NCGC00178405-01 Spectrum2_001334 ZINC403609 (2R)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol 2BG20ZUO2E BRD-K30421593-050-02-3 DivK1c_000178 KBio3_002112 R)-Timolol Spectrum5_000582 AC1L5283 CHEBI:39466 IDI1_000178 L 714465 SCHEMBL222970 TX-015671 [ Show all ]
Inchi Key	BLJRIMJGRPQVNF-SNVBAGLBSA-N
Inchi ID	InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m1/s1
PubChem CID	168613
ChEMBL	CHEMBL1744069
IUPHAR	N/A
BindingDB	50404945
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Kd	13.8 nM	PMID6126588	BindingDB,ChEMBL

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