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	CHEMBL1084616
Molecular formula	C21H22N6
IUPAC name	6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline
Molecular weight	358.449
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.3
Synonyms	BDBM50319564 SCHEMBL3457090 (R)-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
Inchi Key	AGDVFPLNDDIXBY-OAHLLOKOSA-N
Inchi ID	InChI=1S/C21H22N6/c1-15-3-2-10-26(15)11-8-16-4-6-18-17(13-16)5-7-19(24-18)20-9-12-27-21(25-20)22-14-23-27/h4-7,9,12-15H,2-3,8,10-11H2,1H3/t15-/m1/s1
PubChem CID	11581252
ChEMBL	CHEMBL1084616
IUPHAR	N/A
BindingDB	50319564
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

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
4798	Histamine H3 receptor	Q9Y5N1	HRH3	Homo sapiens (Human)	445
4799	Histamine H3 receptor	Q9QYN8	Hrh3	Rattus norvegicus (Rat)	445

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