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	CHEMBL1922023
Molecular formula	C28H29FN6O2
IUPAC name	4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-2,4-diamine
Molecular weight	500.578
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	6.0
Synonyms	SCHEMBL10143486 BDBM50358671
Inchi Key	CWWZPFTWUMPNAY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H29FN6O2/c1-36-23-11-8-20(9-12-23)31-28-32-26(30-21-10-13-25(37-2)24(29)18-21)19-27(33-28)35-16-14-34(15-17-35)22-6-4-3-5-7-22/h3-13,18-19H,14-17H2,1-2H3,(H2,30,31,32,33)
PubChem CID	57390718
ChEMBL	CHEMBL1922023
IUPHAR	N/A
BindingDB	50358671
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

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
52514	Galanin receptor type 1	P47211	GALR1	Homo sapiens (Human)	349
52515	Galanin receptor type 2	O43603	GALR2	Homo sapiens (Human)	387

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