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	Tbhpbo
Molecular formula	C14H21N3O3
IUPAC name	4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
Molecular weight	279.34
Hydrogen bond acceptor	4
Hydrogen bond donor	4
XlogP	0.5
Synonyms	2H-Benzimidazol-2-one, 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-1,3-dihydro- 4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-1,3-dihydro-2h-benzimidazol-2-one BDBM50027879 CGP-12177A hydrochloride D03BZW KBio2_005006 NCGC00015184-04 NCGC00025024-03 [3H]CGP12177 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydro-2H-benzimidazol-2-one CCG-204467 CHEBI:73288 FT-0708718 KBioSS_002444 Spectrum4_000777 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2,3-dihydro-1H-1,3-benzodiazol-2-one AC1Q6M3F Cgp-12177 CTK5E8414 KBio1_001816 LS-177605 NCGC00015184-05 [3H]-CGP12177 2H-Benzimidazol-2-one,4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-1,3-dihydro- BRD-A34706053-003-01-9 CGP12177 D06SAW KBio2_007574 SCHEMBL2016211 (+/-)-CGP-12177A hydrochloride 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one 81047-99-6 Cgp 12177 GTPL532 L000166 Spectrum_001907 2H-Benzimidazol-2-one, 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)- 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride BDBM25747 CGP-12177A D01RRT KBio2_002438 NCGC00015184-03 NCGC00025024-02 [3H]CGP 12177 4-(3-tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one C14H19N3O3 CGP12177A DivK1c_006872 KBioGR_001194 SpecPlus_000776 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1h-benzimidazol-2-ol AC1L1E8K Cgp 12177A CHEMBL420746 GTPL5387 Lopac0_000372 [ Show all ]
Inchi Key	UMQUQWCJKFOUGV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)
PubChem CID	2687
ChEMBL	CHEMBL420746
IUPHAR	5387, 532
BindingDB	25747, 50027879
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	2000.0 nM	Bioorg. Med. Chem. Lett., (1997) 7:2:219	ChEMBL
Intrinsic activity	0.7 -	Bioorg. Med. Chem. Lett., (1997) 7:2:219	ChEMBL
Kd	102.0 nM	PMID15655528	BindingDB
Ki	50.1 - 794.0 nM	PMID10079020, PMID8719421, PMID7903415, PMID9117106	IUPHAR
Ki	77.1 nM	PMID14730417	PDSP,BindingDB

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