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	CHEMBL3741933
Molecular formula	C23H32FN3O2
IUPAC name	1-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
Molecular weight	401.526
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.1
Synonyms	(4'-(6-Fluoro-1,2-benzoisoxazole-3-yl)-[4,1'-methylenebis(piperidine)]-1-yl)(tert-butyl) ketone J3.517.035I
Inchi Key	AULHIOOHAIVYOG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H32FN3O2/c1-23(2,3)22(28)27-12-6-16(7-13-27)15-26-10-8-17(9-11-26)21-19-5-4-18(24)14-20(19)29-25-21/h4-5,14,16-17H,6-13,15H2,1-3H3
PubChem CID	127041747
ChEMBL	CHEMBL3741933
IUPHAR	N/A
BindingDB	N/A
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
521889	5-hydroxytryptamine receptor 1A	P19327	Htr1a	Rattus norvegicus (Rat)	422
521890	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
521891	D(2) dopamine receptor	P61169	Drd2	Rattus norvegicus (Rat)	444

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