Zhang Lab

University of Michigan

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum -->

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 ●StarFunc ●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	BAS 03609370
Molecular formula	C21H20F3N3O3S
IUPAC name	3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]propanamide
Molecular weight	451.464
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	3.9
Synonyms	3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(2-methoxy-phenyl ST50272912 3-{[4-(2-furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-[2-(2-methoxyphenyl)ethyl]propanamide MCULE-5202884813 AN-329/43211103 MolPort-001-603-448 3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(2-methoxy-phenyl)-ethyl]-propionamide CHEMBL1398953 STK340075 3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-[2-(2-methoxyphenyl)ethyl]propanamide MLS000527090 SMR000117564 3-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-[2-(2-methoxyphenyl)et hyl]propanamide HMS2176J12 ZINC917973 AKOS000556687 MLS002535040 [ Show all ]
Inchi Key	AAYYZVXOTIKGMI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H20F3N3O3S/c1-29-16-6-3-2-5-14(16)8-10-25-19(28)9-12-31-20-26-15(17-7-4-11-30-17)13-18(27-20)21(22,23)24/h2-7,11,13H,8-10,12H2,1H3,(H,25,28)
PubChem CID	1164818
ChEMBL	CHEMBL1398953
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
647	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
646	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371

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