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	CHEMBL1258530
Molecular formula	C23H21BrN2OS
IUPAC name	2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine
Molecular weight	453.398
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	5.6
Synonyms	BDBM50327523 SCHEMBL4785457 2-(4-bromophenyl)-n-((7-methoxy-2-(thiophen-2-yl)quinolin-3-yl)methyl)ethanamine
Inchi Key	DFMVHPGXMMWCLQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H21BrN2OS/c1-27-20-9-6-17-13-18(15-25-11-10-16-4-7-19(24)8-5-16)23(26-21(17)14-20)22-3-2-12-28-22/h2-9,12-14,25H,10-11,15H2,1H3
PubChem CID	52948780
ChEMBL	CHEMBL1258530
IUPHAR	N/A
BindingDB	50327523
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
58696	G-protein coupled bile acid receptor 1	Q8TDU6	GPBAR1	Homo sapiens (Human)	330
58697	G-protein coupled bile acid receptor 1	Q80SS6	Gpbar1	Mus musculus (Mouse)	329

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