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	MLS000117714
Molecular formula	C19H26N2O5S
IUPAC name	2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-methylbutyl)acetamide
Molecular weight	394.486
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	2.6
Synonyms	HMS3366L17 ZINC5058436 BDBM37786 MLS002587356 cid_5307092 SCHEMBL12008022 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-methylbutyl)ethanamide MCULE-6837008708 AC1NSBTD MolPort-007-639-731 2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)-N-(3-methylbutyl)acetamide HMS2237K09 SMR000094662 2-[[2-(3-methoxyphenyl)-5-methyl-4-oxazolyl]methylsulfonyl]-N-(3-methylbutyl)acetamide AKOS001841793 CHEMBL1545295 N-isoamyl-2-[[2-(3-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfonyl]acetamide 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-methylbutyl)acetamide [ Show all ]
Inchi Key	CGNPCWDCNXIDCJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H26N2O5S/c1-13(2)8-9-20-18(22)12-27(23,24)11-17-14(3)26-19(21-17)15-6-5-7-16(10-15)25-4/h5-7,10,13H,8-9,11-12H2,1-4H3,(H,20,22)
PubChem CID	5307092
ChEMBL	CHEMBL1545295
IUPHAR	N/A
BindingDB	37786
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
41467	fMet-Leu-Phe receptor	P21462	FPR1	Homo sapiens (Human)	350
41465	N-formyl peptide receptor 2	P25090	FPR2	Homo sapiens (Human)	351
467996	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593
41466	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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