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	CHEMBL10015
Molecular formula	C23H24BrF3N4O
IUPAC name	2-bromo-1-N-ethyl-6-methoxy-4-N,4-N-dimethyl-1-N-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]benzene-1,4-diamine
Molecular weight	509.371
Hydrogen bond acceptor	8
Hydrogen bond donor	0
XlogP	6.3
Synonyms	SCHEMBL8208578 2-Bromo-N1-ethyl-6-methoxy-N4,N4-dimethyl-N1-[4-methyl-6-(2-trifluoromethyl-phenyl)-pyrimidin-2-yl]-benzene-1,4-diamine BDBM50076758
Inchi Key	ASPGWFIMJWAWGW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H24BrF3N4O/c1-6-31(21-18(24)12-15(30(3)4)13-20(21)32-5)22-28-14(2)11-19(29-22)16-9-7-8-10-17(16)23(25,26)27/h7-13H,6H2,1-5H3
PubChem CID	18691325
ChEMBL	CHEMBL10015
IUPHAR	N/A
BindingDB	50076758
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
13409	Corticotropin-releasing factor receptor 1	P34998	CRHR1	Homo sapiens (Human)	444

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