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	Mus musculus (Mouse)
Gene	Adrb2
Synonym	beta2-adrenoceptor beta-2 adrenoreceptor Beta-2 adrenoceptor beta-2 adrenergic receptor Adrb-2 beta 2-AR B2AR adrenoceptor beta 2, surface adrenergic receptor ADRBR ADRB2R Gpcr7 [ Show all ]
Disease	N/A for non-human GPCRs
Length	418
Amino acid sequence	MGPHGNDSDFLLAPNGSRAPDHDVTQERDEAWVVGMAILMSVIVLAIVFGNVLVITAIAKFERLQTVTNYFIISLACADLVMGLAVVPFGASHILMKMWNFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYVAITSPFKYQSLLTKNKARVVILMVWIVSGLTSFLPIQMHWYRATHKKAIDCYTEETCCDFFTNQAYAIASSIVSFYVPLVVMVFVYSRVFQVAKRQLQKIDKSEGRFHAQNLSQVEQDGRSGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIRDNLIPKEVYILLNWLGYVNSAFNPLIYCRSPDFRIAFQELLCLRRSSSKTYGNGYSSNSNGRTDYTGEPNTCQLGQEREQELLCEDPPGMEGFVNCQGTVPSLSVDSQGRNCSTNDSPL
UniProt	P18762
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	CHEMBL3707
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL70809
Molecular formula	C25H35N3O4
IUPAC name	6-[[3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-(4-methylphenyl)heptanamide
Molecular weight	441.572
Hydrogen bond acceptor	5
Hydrogen bond donor	4
XlogP	2.7
Synonyms	6-[3-(4-Acetylamino-phenoxy)-2-hydroxy-propylamino]-heptanoic acid p-tolylamide 6-[3-(4-Acetylaminophenoxy)-2-hydroxypropylamino]-N-(4-methylphenyl)heptanamide BDBM50010565
Inchi Key	MHHCJOYFYLUHFU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H35N3O4/c1-18-8-10-22(11-9-18)28-25(31)7-5-4-6-19(2)26-16-23(30)17-32-24-14-12-21(13-15-24)27-20(3)29/h8-15,19,23,26,30H,4-7,16-17H2,1-3H3,(H,27,29)(H,28,31)
PubChem CID	14485405
ChEMBL	CHEMBL70809
IUPHAR	N/A
BindingDB	50010565
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	1180.0 nM	PMID1967313	BindingDB,ChEMBL
Relative potency	11.35 -	PMID1967313	ChEMBL

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