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	CHEMBL302973
Molecular formula	C24H17F3N6O3
IUPAC name	3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylic acid
Molecular weight	494.434
Hydrogen bond acceptor	10
Hydrogen bond donor	2
XlogP	4.8
Synonyms	3-[2''-(1H-Tetrazol-5-yl)-biphenyl-4-ylmethyl]-2-(2,2,2-trifluoro-ethoxy)-3H-benzoimidazole-4-carboxylic acid BDBM50044381 SCHEMBL3977098 3-[[2'-(1H-Tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-2-(2,2,2-trifluoroethoxy)-3H-benzimidazole-4-carboxylic acid
Inchi Key	CAOCTFFZCLXQQI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H17F3N6O3/c25-24(26,27)13-36-23-28-19-7-3-6-18(22(34)35)20(19)33(23)12-14-8-10-15(11-9-14)16-4-1-2-5-17(16)21-29-31-32-30-21/h1-11H,12-13H2,(H,34,35)(H,29,30,31,32)
PubChem CID	15654757
ChEMBL	CHEMBL302973
IUPHAR	N/A
BindingDB	50044381
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
37373	Type-1 angiotensin II receptor	P25104	AGTR1	Bos taurus (Bovine)	359

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