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	CHEMBL134143
Molecular formula	C27H25N3O
IUPAC name	2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile
Molecular weight	407.517
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	3.8
Synonyms	BDBM50003485 SCHEMBL9852889 2-[1-(3,3-Diphenylpropionyl)piperidin-4-ylidene]-2-(3-pyridinyl)acetonitrile [1-(3,3-Diphenyl-propionyl)-piperidin-4-ylidene]-pyridin-3-yl-acetonitrile; hydrate
Inchi Key	JSIZGZYXULERFB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H25N3O/c28-19-26(24-12-7-15-29-20-24)23-13-16-30(17-14-23)27(31)18-25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-12,15,20,25H,13-14,16-18H2
PubChem CID	14966970
ChEMBL	CHEMBL134143
IUPHAR	N/A
BindingDB	50003485
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
158792	Platelet-activating factor receptor	P21556	PTAFR	Cavia porcellus (Guinea pig)	342
158793	Platelet-activating factor receptor	Q62035	Ptafr	Mus musculus (Mouse)	341
158794	Platelet-activating factor receptor	P46002	Ptafr	Rattus norvegicus (Rat)	341

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