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	CHEMBL313797
Molecular formula	C26H28ClFN2O2
IUPAC name	(R)-[2-(3-chloro-4-fluorophenyl)-6-methoxyquinolin-4-yl]-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methanol
Molecular weight	454.97
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	5.5
Synonyms	(R)-[2-(3-Chloro-4-fluoro-phenyl)-6-methoxy-quinolin-4-yl]-(5-ethyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol BDBM50290553
Inchi Key	ACFFUGIEILHRRY-WPAOPDMSSA-N
Inchi ID	InChI=1S/C26H28ClFN2O2/c1-3-15-14-30-9-8-16(15)11-25(30)26(31)20-13-24(17-4-6-22(28)21(27)10-17)29-23-7-5-18(32-2)12-19(20)23/h4-7,10,12-13,15-16,25-26,31H,3,8-9,11,14H2,1-2H3/t15?,16?,25?,26-/m1/s1
PubChem CID	44323001
ChEMBL	CHEMBL313797
IUPHAR	N/A
BindingDB	50290553
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	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
1500	Calcitonin gene-related peptide type 1 receptor	Q16602	CALCRL	Homo sapiens (Human)	461

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