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	CHEMBL101957
Molecular formula	C28H30N4O
IUPAC name	2-(benzhydrylamino)-1-[4-[1-(2-methylpyridin-3-yl)prop-2-ynyl]piperazin-1-yl]ethanone
Molecular weight	438.575
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.5
Synonyms	BDBM50046025 2-(Benzhydryl-amino)-1-{4-[1-(2-methyl-pyridin-3-yl)-prop-2-ynyl]-piperazin-1-yl}-ethanone
Inchi Key	AFOGUCKEGAZFKY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H30N4O/c1-3-26(25-15-10-16-29-22(25)2)31-17-19-32(20-18-31)27(33)21-30-28(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h1,4-16,26,28,30H,17-21H2,2H3
PubChem CID	10252596
ChEMBL	CHEMBL101957
IUPHAR	N/A
BindingDB	50046025
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
4342	Platelet-activating factor receptor	Q62035	Ptafr	Mus musculus (Mouse)	341
4343	Platelet-activating factor receptor	P21556	PTAFR	Cavia porcellus (Guinea pig)	342

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