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GPCR

Name	Beta-3 adrenergic receptor
Species	Macaca mulatta (Rhesus macaque)
Gene	ADRB3
Synonym	Beta-3 adrenoceptor Beta-3 adrenoreceptor
Disease	N/A for non-human GPCRs
Length	418
Amino acid sequence	MAPWPHGNSSLVPWPDVPTLAPNTANTSGLPGVPWAAALAGALLALAVLATVGGNLLVIVAITRTPRLQTMTNVFVTSLAAADLVMGLLVVPPAATLVLTGHWPLGATGCELWTSVDVLCVTASIETLCALAVDRYLAVTNPLRYGALVTKRRARAAVVLVWVVSAAVSFAPIMSQWWRVGADAEAQRCHSNPRCCAFASNMPYVLLSSSVSFYLPLLVMLFVYARVFVVATRQLRLLRWELGRFPPEESSPALSRSLAPAPAGTCAPPEGVPACCRRPARLLPLREHRALCTLGLIMGTFTLCWLPFFLANVLRALGGPSLVPDPAFLALNWLGYANSAFNPLIYCRSPDFRSAFRRLLCHCGGRLPREPCAADRPASSPRAPLRPGPAPRSPGFASGSTGLLGEFLRPEGQEATLR
UniProt	Q28524
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	CHEMBL3124732
IUPHAR	N/A
DrugBank	N/A

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	GTPL10100 SCHEMBL11985457 BDBM50146154 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 compound 7 [PMID: 26709102] 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 KRP-114V UNII-M5TSE03W5U Beova 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 D10433 SB16922 M5TSE03W5U Beova (TN) CHEMBL2107826 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 [ 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	0.57 nM	PMID26709102	BindingDB
EC50	0.57 nM	PMID26709102	ChEMBL
EC50	7.1 nM	PMID26709102	BindingDB,ChEMBL
max activation	87.0 %	PMID26709102	ChEMBL
max activation	103.0 %	PMID26709102	ChEMBL

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