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	AC1O5PEJ
Molecular formula	C22H25ClN2O3
IUPAC name	(4-benzylpiperazin-1-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
Molecular weight	400.903
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	None
Synonyms	MLS000999785 (4-benzylpiperazin-1-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone hydrochloride MolPort-002-128-371 1-benzyl-4-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]piperazine hydrochloride CHEMBL1547687 SMR000498874 [ Show all ]
Inchi Key	HWGJRUVMANGETB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H24N2O3.ClH/c1-16-19-9-8-18(26-2)14-20(19)27-21(16)22(25)24-12-10-23(11-13-24)15-17-6-4-3-5-7-17;/h3-9,14H,10-13,15H2,1-2H3;1H
PubChem CID	6461581
ChEMBL	CHEMBL1547687
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	Partition coefficient log P of this ligand is not available.

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
125531	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
478407	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593
125530	Thyrotropin-releasing hormone receptor	P34981	TRHR	Homo sapiens (Human)	398

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