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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	Ergocryptine
Molecular formula	C32H41N5O5
IUPAC name	(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular weight	575.71
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.7
Synonyms	ST057581 Biomol-NT_000068 CHEBI:10276 Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)- (9CI) Prestwick0_000727 YDOTUXAWKBPQJW-NSLWYYNWSA-N 12'-Hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotaman-3',6',18-trione AC1L34SL BRD-K74212935-001-03-1 D06PXY HMS2097A16 Prestwick3_000727 SMR001233314 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione alpha-Ergokryptine C-44227 Ergocryptine-alpha NSC 169479 UNII-2J09Y26C6I component YDOTUXAWKBPQJW-NSLWYYNWSA-N (5'\|A)-12'-Hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione 511-09-1 BPBio1_000720 GTPL271 Prestwick1_000727 ZINC59796557 12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione AKOS024282675 BRN 0078810 EINECS 208-121-2 HMS2232C08 Prestwick_1063 SPBio_002593 BDBM50390993 C07545 Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'.alpha.)- NSC 407319 UNII-6WFB60157B 12 inverted exclamation marka-Hydroxy-2 inverted exclamation marka-(1-methylethyl)-5 inverted exclamation marka-\|A-(2-methylpropyl)ergotaman-3 inverted exclamation marka,6 inverted exclamation marka,18-trione 6WFB60157B BPBio1_001360 CHEMBL1403281 HMS1570A16 Prestwick2_000727 SCHEMBL78951 12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman alpha-Ergocryptine BSPBio_000654 MLS002153977 [ Show all ]
Inchi Key	YDOTUXAWKBPQJW-NSLWYYNWSA-N
Inchi ID	InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
PubChem CID	134551
ChEMBL	CHEMBL1403281
IUPHAR	271
BindingDB	50390993
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	2496.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	1872.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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