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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	MLS000586692
Molecular formula	C19H16N2O6S
IUPAC name	(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
Molecular weight	400.405
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	3.4
Synonyms	(5Z)-3-(1,3-benzodioxol-5-yl)-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-imino-1,3-thiazolidin-4-one MolPort-019-782-926 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyle ne]-2-imino-1,3-thiazolidin-4-one HMS2613K23 SR-01000537905-1 (5Z)-2-azanylidene-3-(1,3-benzodioxol-5-yl)-5-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-4-one AKOS001728239 ZINC4577804 (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one CHEMBL1428770 SMR000208071 A2765/0117248 HMS639N13 ST085545 (5Z)-3-(1,3-benzodioxol-5-yl)-5-(4-hydroxy-3,5-dimethoxy-benzylidene)-2-imino-thiazolidin-4-one BDBM50192 MolPort-002-713-961 (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-4-thiazolidinone cid_1258954 SR-01000537905 AC1LO7YQ MCULE-5910288962 STK767738 [ Show all ]
Inchi Key	HIWBRHNPKYABSM-CQRAXGMXSA-N
Inchi ID	InChI=1S/C19H16N2O6S/c1-24-14-5-10(6-15(25-2)17(14)22)7-16-18(23)21(19(20)28-16)11-3-4-12-13(8-11)27-9-26-12/h3-8,20,22H,9H2,1-2H3/b16-7-,20-19?
PubChem CID	1258954
ChEMBL	CHEMBL1428770
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Potency	231.1 nM	PubChem BioAssay data set	ChEMBL
Potency	20596.2 nM	PubChem BioAssay data set	ChEMBL

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