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	CHEMBL562485
Molecular formula	C26H32N4O8
IUPAC name	(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
Molecular weight	528.562
Hydrogen bond acceptor	9
Hydrogen bond donor	3
XlogP	0.9
Synonyms	(4S)5-[4-(Ethoxycarbonyl)iperazin-1-yl]-4-({[4-(2-hydroxyethoxy)6-phenylpyridin-2-yl]carbonyl}amino)5-oxopentanoicAcid BDBM50298149 (S)-5-(4-(ethoxycarbonyl)piperazin-1-yl)-4-(4-(2-hydroxyethoxy)-6-phenylpicolinamido)-5-oxopentanoic acid
Inchi Key	BETOWLYEFWQDAS-FQEVSTJZSA-N
Inchi ID	InChI=1S/C26H32N4O8/c1-2-37-26(36)30-12-10-29(11-13-30)25(35)20(8-9-23(32)33)28-24(34)22-17-19(38-15-14-31)16-21(27-22)18-6-4-3-5-7-18/h3-7,16-17,20,31H,2,8-15H2,1H3,(H,28,34)(H,32,33)/t20-/m0/s1
PubChem CID	45267738
ChEMBL	CHEMBL562485
IUPHAR	N/A
BindingDB	50298149
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

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
21904	P2Y purinoceptor 12	Q9H244	P2RY12	Homo sapiens (Human)	342

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