Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●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 ●DeepMSA2 ●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	CHEMBL478202
Molecular formula	C22H18ClFN4O
IUPAC name	3-(2-chloro-4-fluorophenyl)-5-[[(3R)-1-quinolin-3-ylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
Molecular weight	408.861
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	5.3
Synonyms	BDBM50262507 3-((R)-3-((3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)pyrrolidin-1-yl)quinoline
Inchi Key	AEKOYIYPZKHXPB-CQSZACIVSA-N
Inchi ID	InChI=1S/C22H18ClFN4O/c23-19-11-16(24)5-6-18(19)22-26-21(29-27-22)9-14-7-8-28(13-14)17-10-15-3-1-2-4-20(15)25-12-17/h1-6,10-12,14H,7-9,13H2/t14-/m1/s1
PubChem CID	44578142
ChEMBL	CHEMBL478202
IUPHAR	N/A
BindingDB	50262507
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
3565	Cannabinoid receptor 1	P21554	CNR1	Homo sapiens (Human)	472
3566	Cannabinoid receptor 2	P34972	CNR2	Homo sapiens (Human)	360

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