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	CHEMBL566613
Molecular formula	C33H47N7O6
IUPAC name	(4S)-4-[[4-[4-(2-aminoethyl)piperidin-1-yl]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
Molecular weight	637.782
Hydrogen bond acceptor	10
Hydrogen bond donor	3
XlogP	0.7
Synonyms	(S)-4-(4-(4-(2-aminoethyl)piperidin-1-yl)-6-phenylpyrimidine-2-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid BDBM50302720
Inchi Key	AUYPTSZHJCUGSJ-SANMLTNESA-N
Inchi ID	InChI=1S/C33H47N7O6/c1-2-3-7-22-46-33(45)40-20-18-39(19-21-40)32(44)26(10-11-29(41)42)36-31(43)30-35-27(25-8-5-4-6-9-25)23-28(37-30)38-16-13-24(12-15-34)14-17-38/h4-6,8-9,23-24,26H,2-3,7,10-22,34H2,1H3,(H,36,43)(H,41,42)/t26-/m0/s1
PubChem CID	45485934
ChEMBL	CHEMBL566613
IUPHAR	N/A
BindingDB	50302720
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
15063	P2Y purinoceptor 12	Q9H244	P2RY12	Homo sapiens (Human)	342

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