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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	VIBEGRON
Molecular formula	C26H28N4O3
IUPAC name	(6S)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
Molecular weight	444.535
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	1.8
Synonyms	M5TSE03W5U Beova (TN) MK4618 vibegronum (6S)-N-[4-({(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl}methyl)phenyl]-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxamide CHEMBL2107826 SCHEMBL11985457 BDBM50146154 GTPL10100 MK 4618 Vibegron (JAN/USAN) (6S)-4,6,7,8-Tetrahydro-N-[4-[[(2S,5R)-5-[(R)-hydroxyphenylmethyl]-2-pyrrolidinyl]methyl]phenyl]-4-oxo-pyrrolo[1,2-a]pyrimidine-6-carboxamide CHEBI:142418 Pyrrolo(1,2-a)pyrimidine-6-carboxamide, 4,6,7,8-tetrahydro-N-(4-(((2S,5R)-5-((R)-hydroxyphenylmethyl)-2-pyrrolidinyl)methyl)phenyl)-4-oxo-, (6S)- 1190389-15-1 compound 7 [PMID: 26709102] UNII-M5TSE03W5U Beova KRP-114V MK-4618 Vibegron [USAN:INN] (6S)-N-(4-(((2S,5R)-5-((R)-Hydroxyphenylmethyl)pyrrolidin-2-yl)methyl)phenyl)-4-oxo-4,6,7,8-tetrahydropyrrolo(1,2-a)pyrimidine-6-carboxamide SB16922 D10433 [ Show all ]
Inchi Key	DJXRIQMCROIRCZ-XOEOCAAJSA-N
Inchi ID	InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1
PubChem CID	44472635
ChEMBL	CHEMBL2107826
IUPHAR	N/A
BindingDB	50146154
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	1.1 nM	PMID26709102	BindingDB,ChEMBL
EC50	1.6 nM	PMID26709102	BindingDB,ChEMBL
max activation	84.0 %	PMID26709102	ChEMBL
max activation	101.0 %	PMID26709102	ChEMBL

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