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	CHEMBL365055
Molecular formula	C22H27F3N4O4
IUPAC name	N-[2-(diethylamino)ethyl]-2-methoxy-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]benzamide
Molecular weight	468.477
Hydrogen bond acceptor	8
Hydrogen bond donor	3
XlogP	3.8
Synonyms	BDBM50153209 N-(2-Diethylamino-ethyl)-2-methoxy-4-[3-(4-trifluoromethoxy-phenyl)-ureido]-benzamide SCHEMBL6108985
Inchi Key	CYQHDGVGYUKXFU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H27F3N4O4/c1-4-29(5-2)13-12-26-20(30)18-11-8-16(14-19(18)32-3)28-21(31)27-15-6-9-17(10-7-15)33-22(23,24)25/h6-11,14H,4-5,12-13H2,1-3H3,(H,26,30)(H2,27,28,31)
PubChem CID	10434776
ChEMBL	CHEMBL365055
IUPHAR	N/A
BindingDB	50153209
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
443849	Adenosine receptor A3	P0DMS8	ADORA3	Homo sapiens (Human)	318
53861	D(1A) dopamine receptor	P21728	DRD1	Homo sapiens (Human)	446
53858	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
53859	Melanin-concentrating hormone receptor 1	Q99705	MCHR1	Homo sapiens (Human)	422
53863	Melanin-concentrating hormone receptor 2	Q969V1	MCHR2	Homo sapiens (Human)	340
53862	Mu-type opioid receptor	P35372	OPRM1	Homo sapiens (Human)	400
53860	Muscarinic acetylcholine receptor M1	P11229	CHRM1	Homo sapiens (Human)	460
53864	Muscarinic acetylcholine receptor M2	P08172	CHRM2	Homo sapiens (Human)	466

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