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:

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	MLS001002475
Molecular formula	C18H14N2O2S
IUPAC name	4-[(Z)-(2-methylindol-3-ylidene)methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-ol
Molecular weight	322.382
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.7
Synonyms	4-[(2-methyl-1H-indol-3-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one HMS2665M22 AKOS034157798 SMR000368939 (4Z)-4-[(2-methyl-1H-indol-3-yl)methylidene]-2-(5-methyl-2-thiophenyl)-5-oxazolone CHEMBL1306347 AC1O0FJD BDBM72637 SR-01000052821 (4Z)-4-[(2-methyl-1H-indol-3-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one cid_6038768 AC1OBDS6 MolPort-039-259-276 (4Z)-4-[(2-methyl-1H-indol-3-yl)methylene]-2-(5-methyl-2-thienyl)-2-oxazolin-5-one SR-01000052821-1 [ Show all ]
Inchi Key	AADRLICLFOKYNJ-UKTHLTGXSA-N
Inchi ID	InChI=1S/C18H14N2O2S/c1-10-7-8-16(23-10)17-20-15(18(21)22-17)9-13-11(2)19-14-6-4-3-5-12(13)14/h3-9,21H,1-2H3/b13-9+
PubChem CID	135520044
ChEMBL	CHEMBL1306347
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
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
557310	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593

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