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	CHEMBL71724
Molecular formula	C22H28N2O2
IUPAC name	1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine
Molecular weight	352.478
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	3.6
Synonyms	1-(2-Isochroman-1-yl-ethyl)-4-(4-methoxy-phenyl)-piperazine BDBM50051562 L013284 1-[2-[4-(4-Methoxyphenyl)piperazine-1-yl]ethyl]-3,4-dihydro-1H-2-benzopyran SCHEMBL5698958
Inchi Key	IAUNACXRZSWWJT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H28N2O2/c1-25-20-8-6-19(7-9-20)24-15-13-23(14-16-24)12-10-22-21-5-3-2-4-18(21)11-17-26-22/h2-9,22H,10-17H2,1H3
PubChem CID	9863333
ChEMBL	CHEMBL71724
IUPHAR	N/A
BindingDB	50051562
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
128777	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
128779	5-hydroxytryptamine receptor 1A	P19327	Htr1a	Rattus norvegicus (Rat)	422
128783	5-hydroxytryptamine receptor 1B	Q9N2B7	HTR1B	Gorilla gorilla gorilla (Western lowland gorilla)	390
128775	5-hydroxytryptamine receptor 1D	P28221	HTR1D	Homo sapiens (Human)	377
128774	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
128781	D(1A) dopamine receptor	P18901	Drd1	Rattus norvegicus (Rat)	446
128776	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
128780	D(2) dopamine receptor	P61169	Drd2	Rattus norvegicus (Rat)	444
128773	D(3) dopamine receptor	P19020	Drd3	Rattus norvegicus (Rat)	446
128778	D(4) dopamine receptor	P30729	Drd4	Rattus norvegicus (Rat)	387
128782	D(4) dopamine receptor	P21917	DRD4	Homo sapiens (Human)	467

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