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	CHEMBL22937
Molecular formula	C32H30F2N4O2
IUPAC name	1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-naphthalen-2-ylpyrimidine-2,4-dione
Molecular weight	540.615
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	5.3
Synonyms	BDBM50140114 1-(2,6-Difluoro-benzyl)-6-methyl-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-5-naphthalen-2-yl-1H-pyrimidine-2,4-dione
Inchi Key	AFCPJYKILBIDSA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C32H30F2N4O2/c1-22-30(25-14-13-23-8-3-4-9-24(23)20-25)31(39)37(19-18-36(2)17-15-26-10-5-6-16-35-26)32(40)38(22)21-27-28(33)11-7-12-29(27)34/h3-14,16,20H,15,17-19,21H2,1-2H3
PubChem CID	11786039
ChEMBL	CHEMBL22937
IUPHAR	N/A
BindingDB	50140114
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
4039	Gonadotropin-releasing hormone receptor	P30968	GNRHR	Homo sapiens (Human)	328

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