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:

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	G-protein coupled receptor 55
Species	Homo sapiens (Human)
Gene	GPR55
Synonym	GPR55
Disease	N/A
Length	319
Amino acid sequence	MSQQNTSGDCLFDGVNELMKTLQFAVHIPTFVLGLLLNLLAIHGFSTFLKNRWPDYAATSIYMINLAVFDLLLVLSLPFKMVLSQVQSPFPSLCTLVECLYFVSMYGSVFTICFISMDRFLAIRYPLLVSHLRSPRKIFGICCTIWVLVWTGSIPIYSFHGKVEKYMCFHNMSDDTWSAKVFFPLEVFGFLLPMGIMGFCCSRSIHILLGRRDHTQDWVQQKACIYSIAASLAVFVVSFLPVHLGFFLQFLVRNSFIVECRAKQSISFFLQLSMCFSNVNCCLDVFCYYFVIKEFRMNIRAHRPSRVQLVLQDTTISRG
UniProt	Q9Y2T6
Protein Data Bank	N/A
GPCR-HGmod model	Q9Y2T6
3D structure model	This predicted structure model is from GPCR-EXP Q9Y2T6.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1075322
IUPHAR	109
DrugBank	BE0005802

Ligand

Name	MLS-0435416.0001
Molecular formula	C24H24N2O4S2
IUPAC name	ethyl 4-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
Molecular weight	468.586
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	4.7
Synonyms	ethyl 4-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate AKOS002349264 STK837435 4-[4-[(5Z)-4-keto-5-(4-methylbenzylidene)-2-thioxo-thiazolidin-3-yl]butanoylamino]benzoic acid ethyl ester CHEMBL1589694 ethyl 4-({4-[5-(4-methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoate AB00112192-01 BDBM64810 cid_5731274 ZINC8714022 4-[[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]benzoic acid ethyl ester ethyl 4-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate AC1NWL9U MolPort-000-567-299 (Z)-ethyl 4-(4-(5-(4-methylbenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)butanamido)benzoate ethyl 4-({4-[(5Z)-5-(4-methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoate [ Show all ]
Inchi Key	FBYDDSQSTCBIST-HKWRFOASSA-N
Inchi ID	InChI=1S/C24H24N2O4S2/c1-3-30-23(29)18-10-12-19(13-11-18)25-21(27)5-4-14-26-22(28)20(32-24(26)31)15-17-8-6-16(2)7-9-17/h6-13,15H,3-5,14H2,1-2H3,(H,25,27)/b20-15-
PubChem CID	5731274
ChEMBL	CHEMBL1589694
IUPHAR	N/A
BindingDB	64810
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<32000.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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