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	CHEMBL1940419
Molecular formula	C18H22FN3S
IUPAC name	1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine
Molecular weight	331.453
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.2
Synonyms	BDBM50362864
Inchi Key	IESJRUUOIHDONG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H22FN3S/c19-16-5-7-17(8-6-16)23-15-3-10-21-11-13-22(14-12-21)18-4-1-2-9-20-18/h1-2,4-9H,3,10-15H2
PubChem CID	57401706
ChEMBL	CHEMBL1940419
IUPHAR	N/A
BindingDB	50362864
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
131474	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
131476	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
131477	5-hydroxytryptamine receptor 2C	P08909	Htr2c	Rattus norvegicus (Rat)	460
131480	5-hydroxytryptamine receptor 7	P34969	HTR7	Homo sapiens (Human)	479
131478	Alpha-2C adrenergic receptor	P18825	ADRA2C	Homo sapiens (Human)	462
131479	D(1A) dopamine receptor	P21728	DRD1	Homo sapiens (Human)	446
131481	D(1B) dopamine receptor	P21918	DRD5	Homo sapiens (Human)	477
131482	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
131483	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400
131484	D(4) dopamine receptor	P30729	Drd4	Rattus norvegicus (Rat)	387
131475	Histamine H1 receptor	P35367	HRH1	Homo sapiens (Human)	487

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