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	CHEMBL2315927
Molecular formula	C26H29F3N6O3
IUPAC name	N-[1-[4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
Molecular weight	530.552
Hydrogen bond acceptor	11
Hydrogen bond donor	3
XlogP	3.1
Synonyms	MFANEEYLZLZCGQ-UHFFFAOYSA-N BDBM163449 US9062048, 76 N-(1-(4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl)azetidin-3-yl)-2-((6-(trifluoromethyl)quinazolin-4-yl)amino)acetamide BDBM50425700 CHEMBL3704093 SCHEMBL9999075 [ Show all ]
Inchi Key	MFANEEYLZLZCGQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H29F3N6O3/c1-38-23-5-3-17(11-30-23)25(37)8-6-19(7-9-25)35-13-18(14-35)34-22(36)12-31-24-20-10-16(26(27,28)29)2-4-21(20)32-15-33-24/h2-5,10-11,15,18-19,37H,6-9,12-14H2,1H3,(H,34,36)(H,31,32,33)
PubChem CID	68004011
ChEMBL	CHEMBL3704093
IUPHAR	N/A
BindingDB	163449
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

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
461012	C-C chemokine receptor-like 2	O00421	CCRL2	Homo sapiens (Human)	344

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