Zhang Lab

University of Michigan

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 ●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

●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-3 adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRB3
Synonym	ADRB Adrb-3 adrenergic receptor atypical beta-adrenoceptor beta 3-AR Beta-3 adrenoceptor Beta-3 adrenoreceptor beta3-adrenergic receptor beta3-adrenoceptor [ Show all ]
Disease	Urinary incontinence Diabetes Glaucoma Hypertension Irritable bowel syndrome Major depressive disorder; Obesity; Type 2 diabetes Major depressive disorder; Severe mood disorders Obesity Gastrointestinal disease Obesity; Type 2 diabetes Asthma; Chronic obstructive pulmonary disease Asthma Angina pectoris Overactive bladder disorder Type 2 diabetes [ Show all ]
Length	408
Amino acid sequence	MAPWPHENSSLAPWPDLPTLAPNTANTSGLPGVPWEAALAGALLALAVLATVGGNLLVIVAIAWTPRLQTMTNVFVTSLAAADLVMGLLVVPPAATLALTGHWPLGATGCELWTSVDVLCVTASIETLCALAVDRYLAVTNPLRYGALVTKRCARTAVVLVWVVSAAVSFAPIMSQWWRVGADAEAQRCHSNPRCCAFASNMPYVLLSSSVSFYLPLLVMLFVYARVFVVATRQLRLLRGELGRFPPEESPPAPSRSLAPAPVGTCAPPEGVPACGRRPARLLPLREHRALCTLGLIMGTFTLCWLPFFLANVLRALGGPSLVPGPAFLALNWLGYANSAFNPLIYCRSPDFRSAFRRLLCRCGRRLPPEPCAAARPALFPSGVPAARSSPAQPRLCQRLDGASWGVS
UniProt	P13945
Protein Data Bank	N/A
GPCR-HGmod model	P13945
3D structure model	This predicted structure model is from GPCR-EXP P13945.
BioLiP	N/A
Therapeutic Target Database	T51408
ChEMBL	CHEMBL246
IUPHAR	30
DrugBank	BE0001012, BE0004872

Ligand

Name	CGP 20712A
Molecular formula	C23H25F3N4O5
IUPAC name	2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide
Molecular weight	494.471
Hydrogen bond acceptor	10
Hydrogen bond donor	4
XlogP	2.3
Synonyms	137888-49-4 81015-67-0 CCG-204459 CGP-26505 D0J2CR NCGC00024944-04 PDSP2_000788 2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide AKOS032953953 L000167 SR-01000076208-7 1-[2-(3-carbamoyl-4-hydroxyphenoxy)-ethylamino]-3-[4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)-phenoxy]-2-propanol BRD-A31575449-300-01-4 Cgp-20712-A CTK5E8392 NCGC00024944-02 PDSP1_000800 2-Hydroxy-5-(2-(hydroxy-3-(4-((1-methyl-4-trifluoromethyl)-1H-imidazol-2-yl)phenoxy)propyl)aminoethoxy)benzamide AC1L1E8E Cgp 20712 CGP20712A GKJZEKSHCJELPL-UHFFFAOYSA-N SCHEMBL10914264 1-(2-((3-carbamoyl-4-hydroxy)phenoxy)ethylamino)-3-(4-(1-methyl-4-trifluoromethyl-2-imidazoylyl)phenoxy)-2-propanol methanesulfonate 2-hydroxy-5-{2-[(2-hydroxy-3-{4-[1-methyl-4-(trifluoromethyl)-1h-imidazol-2-yl]phenoxy}propyl)amino]ethoxy}benzamide BDBM25746 Cgp 26505 CHEMBL280822 Lopac0_000364 1-[2-(3-carbamoyl-4-hydroxyphenoxy)-ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]-phenoxy]-2-propanol C23H25F3N4O5 CGP-20712A D03JHA NCGC00024944-03 PDSP1_000801 (+/-)-2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)-1h-imidazol-2-yl]phenoxy]propyl]amino]ethoxy]-benzamide 2-Hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide AC1Q5J4R CGP 20712-A CHEBI:91628 GTPL541 SR-01000076208 1-[2-(3 -carbamoyl-4-hydroxyphenoxy)-ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]-phenoxy]-2-propanol 2-hydroxy-5-{2-[(2-hydroxy-3-{4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy}propyl)amino]ethoxy}benzamide; methanesulfonic acid Benzamide, 2-hydroxy-5-(2-((2-hydroxy-3-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)phenoxy)propyl)amino)ethoxy)- CGP-20712 cid_2685 LS-177601 [ Show all ]
Inchi Key	GKJZEKSHCJELPL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33)
PubChem CID	2685
ChEMBL	CHEMBL280822
IUPHAR	541
BindingDB	25746
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	5495.0 nM	PMID23614528	BindingDB
Kd	5495.41 nM	PMID23614528	ChEMBL
Kd	6457.0 nM	PMID15655528	BindingDB
Ki	1995.26 - 7943.28 nM	PMID10079020, PMID15655528, PMID10411574, PMID8719421	IUPHAR
Ki	2360.0 nM	PMID14730417	PDSP,BindingDB

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218