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	CHEMBL325201
Molecular formula	C27H32N2O3
IUPAC name	2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.6]undec-1-en-3-yl)methyl]phenyl]benzoic acid
Molecular weight	432.564
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	5.5
Synonyms	4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.6]undec-1-en-3-ylmethyl)-biphenyl-2-carboxylic acid BDBM50042266 4'-[(2-Butyl-4-oxo 1,3-diazaspiro[4.6]undec-1-en-3-yl)methyl]-1,1'-biphenyl-2-carboxylic acid
Inchi Key	BCYZATPCMXUCDR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H32N2O3/c1-2-3-12-24-28-27(17-8-4-5-9-18-27)26(32)29(24)19-20-13-15-21(16-14-20)22-10-6-7-11-23(22)25(30)31/h6-7,10-11,13-16H,2-5,8-9,12,17-19H2,1H3,(H,30,31)
PubChem CID	44342046
ChEMBL	CHEMBL325201
IUPHAR	N/A
BindingDB	50042266
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
20699	Type-1B angiotensin II receptor	P29089	Agtr1b	Rattus norvegicus (Rat)	359

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