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	CHEMBL131597
Molecular formula	C25H25N5O
IUPAC name	N-benzhydryl-4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxamide
Molecular weight	411.509
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.0
Synonyms	BDBM50003486 SCHEMBL9852923 4-(Cyano-pyridin-3-yl-methyl)-piperazine-1-carboxylic acid benzhydryl-amide; hydrate
Inchi Key	DXVZCXIQVCCOEK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H25N5O/c26-18-23(22-12-7-13-27-19-22)29-14-16-30(17-15-29)25(31)28-24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,19,23-24H,14-17H2,(H,28,31)
PubChem CID	10476736
ChEMBL	CHEMBL131597
IUPHAR	N/A
BindingDB	50003486
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
71704	Platelet-activating factor receptor	P21556	PTAFR	Cavia porcellus (Guinea pig)	342
71705	Platelet-activating factor receptor	P46002	Ptafr	Rattus norvegicus (Rat)	341
71706	Platelet-activating factor receptor	Q62035	Ptafr	Mus musculus (Mouse)	341

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