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	MLS000537855
Molecular formula	C16H13F5N2O2
IUPAC name	1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
Molecular weight	360.284
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	4.7
Synonyms	1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea HMS2451A09 STK456371 AKOS003323930 MLS003906870 CHEMBL1350778 SMR000144095 1-[2-[bis(fluoranyl)methoxy]-5-methyl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea MCULE-2108789437 ZINC1120062 BDBM56347 MolPort-001-589-815 1-[2-(difluoromethoxy)-5-methyl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea cid_1296926 ST50845520 AC1LQ1X8 {[2-(difluoromethoxy)-5-methylphenyl]amino}-N-[3-(trifluoromethyl)phenyl]carbo xamide N-[2-(difluoromethoxy)-5-methylphenyl]-N'-[3-(trifluoromethyl)phenyl]urea [ Show all ]
Inchi Key	FTKUDXKVHCOKMI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H13F5N2O2/c1-9-5-6-13(25-14(17)18)12(7-9)23-15(24)22-11-4-2-3-10(8-11)16(19,20)21/h2-8,14H,1H3,(H2,22,23,24)
PubChem CID	1296926
ChEMBL	CHEMBL1350778
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
86836	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
86838	Lutropin-choriogonadotropic hormone receptor	P22888	LHCGR	Homo sapiens (Human)	699
86837	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371
86835	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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