Zhang Lab

University of Michigan

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 ●DMFold ●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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	Cinalukast
Molecular formula	C23H28N2O3S
IUPAC name	4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
Molecular weight	412.548
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.6
Synonyms	(E)-4-[[3-(2-(4-Cyclobutyl-2-thiazolyl)ethenyl)phenyl]amino]-2,2-diethyl-4-oxobutanoic acid BZMKNPGKXJAIDV-VAWYXSNFSA-N Cinalukast [USAN:INN] DSSTox_RID_81087 N-{3-[2-(4-Cyclobutyl-thiazol-2-yl)-vinyl]-phenyl}-2,2-diethyl-succinamic acid(Ro 24-5913) SCHEMBL37965 3'-((E)-2-(4-Cyclobutyl-2-thiazolyl)vinyl)-2,2-diethylsuccinanilic acid AKOS024456917 CHEBI:93279 D06PEB L000942 Ro 24-5913 Tox21_111191_1 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid BRD-K72816382-001-01-3 DSSTox_CID_25742 MolPort-003-666-874 RT-012024 (E)-4-[[3-[2-(4-cyclobutyl-2-thiazolyl)-ethenyl]phenyl]amino]-2,2-diethyl-4-oxobutanoic acid 5E1O433QAI CAS-128312-51-6 Cinalukast, ~98% (HPLC) DTXSID1045742 NCGC00092300-01 SMR002543511 3-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}carbamoyl)-2,2-diethylpropanoic acid B6930 MFCD00864778 Ro-24-5913 UNII-5E1O433QAI 4-[[3-[(1E)-2-(4-Cyclobutyl-2-thiazolyl)ethenyl]phenyl]amino]-2,2-diethyl-4-oxobutanoic acid Butanoic acid, 4-((3-(2-(4-cyclobutyl-2-thiazolyl)ethenyl)phenyl)amino)-2,2-diethyl-4-oxo-, (E)- Cinalukast (USAN/INN) DSSTox_GSID_45742 N-{3-[(E)-2-(4-Cyclobutyl-thiazol-2-yl)-vinyl]-phenyl}-2,2-diethyl-succinamic acid SCHEMBL37964 128312-51-6 AC1O5L5Y CHEBI:126598 D02846 J-005592 NCGC00092300-02 Tox21_111191 4-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}amino)-2,2-diethyl-4-oxobutanoic acid BDBM50064086 CHEMBL283754 DB00587 MLS003899216 Ro-245913 ZINC3803377 [ Show all ]
Inchi Key	BZMKNPGKXJAIDV-VAWYXSNFSA-N
Inchi ID	InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+
PubChem CID	6436135
ChEMBL	CHEMBL283754
IUPHAR	N/A
BindingDB	50064086
DrugBank	DB00587
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
36595	Cysteinyl leukotriene receptor 1	Q9Y271	CYSLTR1	Homo sapiens (Human)	337
36596	Cysteinyl leukotriene receptor 1	Q2NNR5	CYSLTR1	Cavia porcellus (Guinea pig)	340

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