Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	CHEMBL342705
Molecular formula	C36H43NO3S
IUPAC name	2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
Molecular weight	569.804
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	7.3
Synonyms	[1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(8-methyl-5,6,7,8-tetrahydro-quinolin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid 2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid BDBM50069373
Inchi Key	DUCNKECWDRIBHL-YCYFMJLASA-N
Inchi ID	InChI=1S/C36H43NO3S/c1-25-8-6-11-28-15-18-30(37-34(25)28)17-14-26-9-7-12-29(22-26)32(41-24-36(20-21-36)23-33(38)39)19-16-27-10-4-5-13-31(27)35(2,3)40/h4-5,7,9-10,12-15,17-18,22,25,32,40H,6,8,11,16,19-21,23-24H2,1-3H3,(H,38,39)/b17-14+/t25?,32-/m1/s1
PubChem CID	44360585
ChEMBL	CHEMBL342705
IUPHAR	N/A
BindingDB	50069373
DrugBank	N/A
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	0.47 nM	PMID9871597	BindingDB
IC50	0.47 nM	PMID9871597	ChEMBL
IC50	0.51 nM	PMID20621485	BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417