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	CHEMBL3787333
Molecular formula	C22H24N4O3
IUPAC name	[3-[4-[(dimethylamino)methyl]-2-methylphenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
Molecular weight	392.459
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	2.9
Synonyms	N,N-dimethyl-1-[3-methyl-4-({1-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbonyl]azetidin-3-yl}oxy)phenyl]methanamine SCHEMBL321120 BDBM50159261 JEDWHKAWYKJOTJ-UHFFFAOYSA-N
Inchi Key	JEDWHKAWYKJOTJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H24N4O3/c1-15-11-16(12-25(2)3)9-10-19(15)28-18-13-26(14-18)22(27)21-24-23-20(29-21)17-7-5-4-6-8-17/h4-11,18H,12-14H2,1-3H3
PubChem CID	56597689
ChEMBL	CHEMBL3787333
IUPHAR	N/A
BindingDB	50159261
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
525803	Melanin-concentrating hormone receptor 1	Q99705	MCHR1	Homo sapiens (Human)	422
525804	Melanin-concentrating hormone receptor 1	Q8JZL2	Mchr1	Mus musculus (Mouse)	353

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