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GLASS

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GPCR

Name	Beta-2 adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRB2
Synonym	beta-2 adrenergic receptor Gpcr7 beta2-adrenoceptor Adrb-2 ADRB2R ADRBR adrenergic receptor adrenoceptor beta 2, surface beta-2 adrenoreceptor Beta-2 adrenoceptor B2AR beta 2-AR [ Show all ]
Disease	Premature labour Premature ejaculation Obesity Neurogenic bladder dysfunction Hypertension Ocular hypertension Chronic obstructive pulmonary disease; Asthma Chronic obstructive pulmonary disease Chronic breathing disorders Cachexia Bronchodilator Bradycardia; Heart block Skin infections Unspecified Acute asthma Aging skin; Exacerbations of acute asthma Asthma; Chronic obstructive pulmonary disease Asthma [ Show all ]
Length	413
Amino acid sequence	MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNTGEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL
UniProt	P07550
Protein Data Bank	3nya, 3ny9, 3ny8, 3d4s, 2rh1, 3pds, 4gbr, 4lde, 6mxt, 6csy, 5x7d, 5jqh, 5d6l, 5d5b, 5d5a, 4ldo, 4ldl, 4qkx
GPCR-HGmod model	P07550
3D structure model	This structure is from PDB ID 3nya.
BioLiP	BL0257082, BL0113951, BL0113950, BL0257084, BL0257085, BL0283869, BL0333729, BL0333730, BL0333731,BL0333732,BL0333733, BL0333734, BL0333735, BL0333736,BL0333737,BL0333738, BL0113952,BL0113953,BL0113954, BL0147310, BL0257081, BL0257080, BL0232997, BL0192129, BL0257083, BL0185746,BL0185747, BL0185745, BL0185743,BL0185744, BL0185742, BL0185740,BL0185741, BL0147311,BL0147312, BL0351701,BL0351703, BL0351702,BL0351704, BL0192128, BL0433200, BL0433199, BL0430930, BL0430929, BL0388810, BL0388809, BL0354449, BL0185748, BL0354450, BL0354451,BL0354452,BL0354453, BL0388807,BL0388808
Therapeutic Target Database	T24555, T52522
ChEMBL	CHEMBL210
IUPHAR	29
DrugBank	BE0000694

Ligand

Name	Inolin
Molecular formula	C19H23NO5
IUPAC name	1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Molecular weight	345.395
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.5
Synonyms	1-(3',4',5'-trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline CTK4C2838 RGVPOXRFEPSFGH-UHFFFAOYSA-N 1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol AC1Q56F8 LS-173897 Tretoquinol [MI] (+_)-1,2,3,4-Tetrahydro-1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-isoquinolinediol 14187-92-9 R(+)-TMQ 1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-isoquinoline-6,7-diol 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((3,4,5-trimethoxyphenyl)methyl)- DL-Trimetoquinol SCHEMBL249002 (+/-)-6,7-Dihydroxy-1-(3',4',5'-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinoline 1-(3,4,5-Trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline AQ-110 PDSP1_000588 Tretoquinol, (+/-)- 21650-42-0 CHEMBL299175 Racemic-trimetoquinol 1-(3,4,5-Trimethoxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol # AC1L1KNZ TMQ, Racemic (+/-)-Trimetoquinol 1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol BDBM50019355 PDSP2_000585 Trimetoquinol HCl [ Show all ]
Inchi Key	RGVPOXRFEPSFGH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
PubChem CID	5581
ChEMBL	CHEMBL299175
IUPHAR	N/A
BindingDB	50019355
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activation	77.0 %	PMID11055339	ChEMBL
EC50	3.5 nM	PMID11055339	BindingDB,ChEMBL
IA	95.0 -	PMID10691685	ChEMBL
IC50	6.1 nM	PMID11055339	BindingDB,ChEMBL
Intrinsic activity	95.0 -	PMID10377236	ChEMBL
Ki	20.89 nM	PMID7915318	BindingDB
Ki	21.37 nM	PMID7915318	PDSP
Ki	38.01 nM	PMID7915318	PDSP
Ki	43.65 nM	PMID10377236, PMID8809159	ChEMBL
Ki	45.7 nM	PMID7915318	BindingDB
pK	8.33 -	PMID10691685	ChEMBL
pKact	8.33 -	PMID10377236	ChEMBL
PR	1.0 -	PMID8809159	ChEMBL
Selectivity ratio	1.0 -	PMID9016331	ChEMBL

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