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	CHEMBL217768
Molecular formula	C24H34N4
IUPAC name	N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-3-ethyl-2-methyl-5,6,7,8-tetrahydroquinolin-4-amine
Molecular weight	378.564
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	5.2
Synonyms	BDBM50196143 SCHEMBL6920673 4-(3,4-dimethylpiperazin-1-yl)phenyl]-(3-ethyl-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)amine
Inchi Key	AWRXNUNJSQSZSP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H34N4/c1-5-21-18(3)25-23-9-7-6-8-22(23)24(21)26-19-10-12-20(13-11-19)28-15-14-27(4)17(2)16-28/h10-13,17H,5-9,14-16H2,1-4H3,(H,25,26)
PubChem CID	16090635
ChEMBL	CHEMBL217768
IUPHAR	N/A
BindingDB	50196143
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
16310	Alpha-2A adrenergic receptor	P08913	ADRA2A	Homo sapiens (Human)	450
16311	Alpha-2B adrenergic receptor	P18089	ADRA2B	Homo sapiens (Human)	450
16309	Alpha-2C adrenergic receptor	P18825	ADRA2C	Homo sapiens (Human)	462

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