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	MLS000108391
Molecular formula	C19H24N2O4
IUPAC name	[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
Molecular weight	344.411
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	2.4
Synonyms	[4-[(3-ethoxy-4-methoxy-phenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone 4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazinyl 2-furyl ketone HMS2160J04 SR-01000475752 BAS 03050295 STK232559 CHEMBL1607440 Oprea1_431499 [4-(3-ethoxy-4-methoxy-benzyl)piperazino]-(2-furyl)methanone [4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-piperazinyl]-(2-furanyl)methanone AC1LG1AF HMS3312C01 SR-01000475752-3 BDBM38788 MolPort-001-987-620 ZINC19789260 cid_787169 SMR000104349 [4-(3-ethoxy-4-methoxybenzyl)piperazin-1-yl](furan-2-yl)methanone [4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone AKOS000548343 MCULE-8138248565 ST50015444 Oprea1_358989 [4-(3-Ethoxy-4-methoxy-benzyl)-piperazin-1-yl]-furan-2-yl-methanone [ Show all ]
Inchi Key	JATMPZCAMODSSH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H24N2O4/c1-3-24-18-13-15(6-7-16(18)23-2)14-20-8-10-21(11-9-20)19(22)17-5-4-12-25-17/h4-7,12-13H,3,8-11,14H2,1-2H3
PubChem CID	787169
ChEMBL	CHEMBL1607440
IUPHAR	N/A
BindingDB	38788
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
146283	5-hydroxytryptamine receptor 2A	P35363	Htr2a	Mus musculus (Mouse)	471
146284	Mu-type opioid receptor	P35372	OPRM1	Homo sapiens (Human)	400

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