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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	montelukast
Molecular formula	C35H36ClNO3S
IUPAC name	2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
Molecular weight	586.187
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	7.7
Synonyms	Singular 522M289 {1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid 5306-EP2287154A1 5306-EP2305659A1 Aerokast Brondilat DB00471 MK 0476 NCGC00188977-01 142522-28-9 2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid SR-01000763441-3 5306-EP2280006A1 5306-EP2292619A1 5306-EP2311827A1 Apxi toxin C35H36ClNO3S Cyclopropaneacetic acid, 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, (R-(E))- HMS2089D07 Montair (R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetic acid SC-80452 Singulair UNII-MHM278SD3E 5306-EP2281819A1 5306-EP2301933A1 AC1NQXXW BIDD:GT0394 CHEBI:50730 D08229 LS-173539 Montelukast [INN:BAN] 1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid 151767-02-1 (sodium) sodium 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropylacetate 5306-EP2270008A1 {1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid 5306-EP2288595A2 5306-EP2308562A2 AKOS025310659 Brondilat (TN) CHEMBL787 DTXSID9023334 MK-0476 r-(e)-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid SR-01000763441-5 5306-EP2281813A1 5306-EP2295409A1 5306-EP2314590A1 BCP28542 cc-91 Cyclopropaneaceticacid,1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]- HMS3715N13 (R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid SCHEMBL4486 Singulair (TN) ZINC3831151 5306-EP2284166A1 5306-EP2305640A2 ACT04773 BRD-K99673372-001-01-9 CHEBI:94710 MHM278SD3E Montelukastum 1-[[[(R)-3-[2-(1-Hydroxy-1-methylethyl)phenyl]-1-[3-[2-(7-chloroquinoline-2-yl)ethenyl]phenyl]propyl]thio]methyl]cyclopropane-1-acetic acid 158966-92-8 SR-01000763441 5306-EP2276739A1 5306-EP2292617A1 5306-EP2311818A1 AN-31084 C07482 Cyclopropaneacetic acid, 1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)- GTPL3340 MolPort-006-167-557 SB19081 SCHEMBL4487 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid UCHDWCPVSPXUMX-TZIWLTJVSA-N 5306-EP2281815A1 5306-EP2298415A1 AB01275454-01 BDBM50052024 CCG-221186 D00QET HSDB 7582 Montelukast (INN) 1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid [ Show all ]
Inchi Key	UCHDWCPVSPXUMX-TZIWLTJVSA-N
Inchi ID	InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
PubChem CID	5281040
ChEMBL	CHEMBL787
IUPHAR	3340
BindingDB	50052024
DrugBank	DB00471
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	3488.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	2398.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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