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	CHEMBL69221
Molecular formula	C25H19F3N6O3
IUPAC name	methyl 3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate
Molecular weight	508.461
Hydrogen bond acceptor	10
Hydrogen bond donor	1
XlogP	5.1
Synonyms	3-[[2'-(1H-Tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-2-(2,2,2-trifluoroethoxy)-3H-benzimidazole-4-carboxylic acid methyl ester 3-[2''-(1H-Tetrazol-5-yl)-biphenyl-4-ylmethyl]-2-(2,2,2-trifluoro-ethoxy)-3H-benzoimidazole-4-carboxylic acid methyl ester BDBM50044398 SCHEMBL3975946
Inchi Key	BSQODZCCWHMNPZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H19F3N6O3/c1-36-23(35)19-7-4-8-20-21(19)34(24(29-20)37-14-25(26,27)28)13-15-9-11-16(12-10-15)17-5-2-3-6-18(17)22-30-32-33-31-22/h2-12H,13-14H2,1H3,(H,30,31,32,33)
PubChem CID	15654734
ChEMBL	CHEMBL69221
IUPHAR	N/A
BindingDB	50044398
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. 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
31913	Type-1 angiotensin II receptor	P25104	AGTR1	Bos taurus (Bovine)	359

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