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	CHEMBL51078
Molecular formula	C29H35N5O3
IUPAC name	ethyl (2E)-2-[4-methyl-6-oxo-4-pentyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-2-ylidene]acetate
Molecular weight	501.631
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.7
Synonyms	BDBM50280326 [4-Methyl-6-oxo-4-pentyl-1-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-piperidin-(2E)-ylidene]-acetic acid ethyl ester
Inchi Key	GJHMKSCEQXDVEW-HAVVHWLPSA-N
Inchi ID	InChI=1S/C29H35N5O3/c1-4-6-9-16-29(3)18-23(17-27(36)37-5-2)34(26(35)19-29)20-21-12-14-22(15-13-21)24-10-7-8-11-25(24)28-30-32-33-31-28/h7-8,10-15,17H,4-6,9,16,18-20H2,1-3H3,(H,30,31,32,33)/b23-17+
PubChem CID	44294562
ChEMBL	CHEMBL51078
IUPHAR	N/A
BindingDB	50280326
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
97908	Type-1 angiotensin II receptor	P25104	AGTR1	Bos taurus (Bovine)	359

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