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	CHEMBL417366
Molecular formula	C22H22N2O5
IUPAC name	3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(hydroxymethyl)-2-propylimidazole-4-carboxylic acid
Molecular weight	394.427
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	3.0
Synonyms	3-(2''-Carboxy-biphenyl-4-ylmethyl)-5-hydroxymethyl-2-propyl-3H-imidazole-4-carboxylic acid 1-[(2'-Carboxy-1,1'-biphenyl-4-yl)methyl]-2-propyl-4-hydroxymethyl-1H-imidazole-5-carboxylic acid BDBM50049108
Inchi Key	AWFAYNQXWUOZAC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H22N2O5/c1-2-5-19-23-18(13-25)20(22(28)29)24(19)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21(26)27/h3-4,6-11,25H,2,5,12-13H2,1H3,(H,26,27)(H,28,29)
PubChem CID	10786794
ChEMBL	CHEMBL417366
IUPHAR	N/A
BindingDB	50049108
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
15944	Type-1 angiotensin II receptor	P25104	AGTR1	Bos taurus (Bovine)	359

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