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	CHEMBL558789
Molecular formula	C35H49ClFN3O
IUPAC name	1-[2-(4-fluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)ethyl]-4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazine;hydrochloride
Molecular weight	582.245
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	None
Synonyms	N/A
Inchi Key	ISYSUUGKBGYVMF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C35H48FN3O.ClH/c1-27(2)39-20-17-30(18-21-39)34(29-11-14-31(36)15-12-29)26-38-24-22-37(23-25-38)19-7-6-10-33-32-9-5-4-8-28(32)13-16-35(33)40-3;/h4-5,8-9,11-16,27,30,34H,6-7,10,17-26H2,1-3H3;1H
PubChem CID	45263493
ChEMBL	CHEMBL558789
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. 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
141111	D(2) dopamine receptor	P61169	Drd2	Rattus norvegicus (Rat)	444
447266	Delta-type opioid receptor	P33533	Oprd1	Rattus norvegicus (Rat)	372
141110	Histamine H1 receptor	P31390	Hrh1	Rattus norvegicus (Rat)	486
141112	Melanocortin receptor 4	P32245	MC4R	Homo sapiens (Human)	332
447267	Mu-type opioid receptor	P33535	Oprm1	Rattus norvegicus (Rat)	398

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