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

You can:

GPCR

NameCysteinyl leukotriene receptor 1
SpeciesCavia porcellus (Guinea pig)
GeneCYSLTR1
SynonymCysLTR1
Cysteinyl leukotriene D4 receptor
LTD4 receptor
DiseaseN/A for non-human GPCRs
Length340
Amino acid sequenceMDETGNPTIPPASNNTCYDSIDDFRNQVYSTLYSMISVVGFFGNGFVLYVLVKTYHEKSAFQVYMINLAVADLLCVCTLPLRVAYYVHKGIWLFGDFLCRLSTYALYVNLYCSIFFMTAMSFFRCVAIVFPVQNISLVTQKKARLVCIAIWMFVILTSSPFLMANTYKDEKNNTKCFEPPQDNQAKNYVLILHYVSLFIGFIIPFITIIVCYTMIIFTLLKSSMKKNLSSRKRAIGMIIVVTAAFLVSFMPYHIQRTIHLHFLHNKTKPCDSILRMQKSVVITLSLAASNCCFDPLLYFFSGGNFRRRLSTIRKYSLSSMTYIPKKKTSLPQKGKDICKE
UniProtQ2NNR5
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5645
IUPHARN/A
DrugBankN/A

Ligand

NameMontelukast Gem-dimethylmethylene Analogue
Molecular formulaC35H38ClNO3S
IUPAC name4-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid
Molecular weight588.203
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP8.3
SynonymsJ-009941
4-{(R)-1-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanyl}-3,3-dimethyl-butyric acid
ZINC26732938
[R-(E)]-3-[[[1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-3-methylbutanoic Acid
CHEMBL99775
[ Show all ]
Inchi KeyAQCSHUUQIJHHLI-FQUAKNSKSA-N
Inchi IDInChI=1S/C35H38ClNO3S/c1-34(2,22-33(38)39)23-41-32(19-15-25-9-5-6-11-30(25)35(3,4)40)27-10-7-8-24(20-27)12-17-29-18-14-26-13-16-28(36)21-31(26)37-29/h5-14,16-18,20-21,32,40H,15,19,22-23H2,1-4H3,(H,38,39)/b17-12+/t32-/m1/s1
PubChem CID10099896
ChEMBLCHEMBL99775
IUPHARN/A
BindingDB50286260
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC500.3 nMN/ABindingDB
IC500.3 nMBioorg. Med. Chem. Lett., (1995) 5:3:283ChEMBL

yangzhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218