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GPCR

Name	Cysteinyl leukotriene receptor 1
Species	Homo sapiens (Human)
Gene	CYSLTR1
Synonym	LTD4 receptor LTD4 leukotriene D4 receptor HMTMF81 HG55 G-protein coupled receptor HG55 CysLT1 receptor Cysteinyl leukotriene D4 receptor CysLTR1 CYSLT1R [ Show all ]
Disease	N/A
Length	337
Amino acid sequence	MDETGNLTVSSATCHDTIDDFRNQVYSTLYSMISVVGFFGNGFVLYVLIKTYHKKSAFQVYMINLAVADLLCVCTLPLRVVYYVHKGIWLFGDFLCRLSTYALYVNLYCSIFFMTAMSFFRCIAIVFPVQNINLVTQKKARFVCVGIWIFVILTSSPFLMAKPQKDEKNNTKCFEPPQDNQTKNHVLVLHYVSLFVGFIIPFVIIIVCYTMIILTLLKKSMKKNLSSHKKAIGMIMVVTAAFLVSFMPYHIQRTIHLHFLHNETKPCDSVLRMQKSVVITLSLAASNCCFDPLLYFFSGGNFRKRLSTFRKHSLSSVTYVPRKKASLPEKGEEICKV
UniProt	Q9Y271
Protein Data Bank	N/A
GPCR-HGmod model	Q9Y271
3D structure model	This predicted structure model is from GPCR-EXP Q9Y271.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1798
IUPHAR	269
DrugBank	BE0000705

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	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 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 Aerokast Brondilat DB00471 MK 0476 NCGC00188977-01 142522-28-9 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 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 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 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 Singulair UNII-MHM278SD3E 5306-EP2281819A1 5306-EP2301933A1 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 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 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 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 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 Singulair (TN) ZINC3831151 5306-EP2284166A1 5306-EP2305640A2 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 158966-92-8 SR-01000763441 5306-EP2276739A1 5306-EP2292617A1 5306-EP2311818A1 [ 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
	N/A	N/A	DrugBank
EC50	72.0 nM	PMID20621485	BindingDB,ChEMBL
Emax	70.1 %	PMID20621485	ChEMBL
IC50	0.5 nM	PMID8709092	ChEMBL
IC50	0.5 nM	PMID8709092	BindingDB
IC50	0.78 nM	PMID9871597	ChEMBL
IC50	0.78 nM	PMID9871597	BindingDB
IC50	2.287 nM	DrugMatrix in vitro pharmacology data	ChEMBL
IC50	2.3 nM	PMID26200813	BindingDB,ChEMBL
IC50	2.3 nM	PMID10462554	IUPHAR
IC50	2.3 - 4.9 nM	PMID10391245, PMID10462554	IUPHAR
Ki	1.143 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	2.81838 nM	PMID11996896	IUPHAR

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