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	CHEMBL86858
Molecular formula	C27H27N5O3
IUPAC name	methyl 5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]benzoate
Molecular weight	469.545
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	5.1
Synonyms	BDBM50283593 4-(2-Ethyl-5,6,7,8-tetrahydro-quinolin-4-yloxymethyl)-2''-(2H-tetrazol-5-yl)-biphenyl-2-carboxylic acid methyl ester
Inchi Key	RAWVDPIMDSZLII-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H27N5O3/c1-3-18-15-25(22-10-6-7-11-24(22)28-18)35-16-17-12-13-20(23(14-17)27(33)34-2)19-8-4-5-9-21(19)26-29-31-32-30-26/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,29,30,31,32)
PubChem CID	44322315
ChEMBL	CHEMBL86858
IUPHAR	N/A
BindingDB	50283593
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
291769	Type-1 angiotensin II receptor	Q9WV26	AGTR1	Cavia porcellus (Guinea pig)	359

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