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	MLS-0437152.0001
Molecular formula	C21H20FN3O3
IUPAC name	3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-5-phenyl-1,3,4-oxadiazol-2-one
Molecular weight	381.407
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.4
Synonyms	3-[1-[2-(4-fluorophenyl)ethanoyl]piperidin-4-yl]-5-phenyl-1,3,4-oxadiazol-2-one cid_23612544 AKOS001525194 3-[1-[2-(4-fluorophenyl)acetyl]-4-piperidyl]-5-phenyl-1,3,4-oxadiazol-2-one 3-{1-[(4-fluorophenyl)acetyl]piperidin-4-yl}-5-phenyl-1,3,4-oxadiazol-2(3H)-one HMS3453G15 BDBM76056 MolPort-007-697-414 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-5-phenyl-1,3,4-oxadiazol-2-one CHEMBL1736309 MCULE-7461531212 3-[1-[2-(4-fluorophenyl)-1-oxoethyl]-4-piperidinyl]-5-phenyl-1,3,4-oxadiazol-2-one CCG-152876 ZINC15669657 [ Show all ]
Inchi Key	DUVOCISEPNTRPD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H20FN3O3/c22-17-8-6-15(7-9-17)14-19(26)24-12-10-18(11-13-24)25-21(27)28-20(23-25)16-4-2-1-3-5-16/h1-9,18H,10-14H2
PubChem CID	23612544
ChEMBL	CHEMBL1736309
IUPHAR	N/A
BindingDB	76056
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
69502	Cannabinoid receptor 1	P21554	CNR1	Homo sapiens (Human)	472
69500	Cannabinoid receptor 2	P34972	CNR2	Homo sapiens (Human)	360
69501	G-protein coupled receptor 35	Q9HC97	GPR35	Homo sapiens (Human)	309
69503	G-protein coupled receptor 55	Q9Y2T6	GPR55	Homo sapiens (Human)	319

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