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:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	P2Y purinoceptor 12
Species	Homo sapiens (Human)
Gene	P2RY12
Synonym	P2Y12 platelet ADP receptor P2Y12 receptor P2YADP purinergic receptor P2Y P2Y12 P2Y(cyc) P2Y(ADP) P2Y(AC) P2Y purinoceptor 12 P2T(AC) HORK3 ADPG-R ADP-glucose receptor SP1999 [ Show all ]
Disease	N/A
Length	342
Amino acid sequence	MQAVDNLTSAPGNTSLCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLKNTVISDLLMILTFPFKILSDAKLGTGPLRTFVCQVTSVIFYFTMYISISFLGLITIDRYQKTTRPFKTSNPKNLLGAKILSVVIWAFMFLLSLPNMILTNRQPRDKNVKKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRSYVRTRGVGKVPRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQTRDVFDCTAENTLFYVKESTLWLTSLNACLDPFIYFFLCKSFRNSLISMLKCPNSATSLSQDNRKKEQDGGDPNEETPM
UniProt	Q9H244
Protein Data Bank	4py0, 4pxz, 4ntj
GPCR-HGmod model	Q9H244
3D structure model	This structure is from PDB ID 4py0.
BioLiP	BL0272414,BL0272415, BL0276068, BL0276067, BL0276066, BL0272413
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2001
IUPHAR	328
DrugBank	BE0000110

Ligand

Name	CHEMBL601907
Molecular formula	C37H50N6O7
IUPAC name	(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine-2-carbonyl]amino]pentanoic acid
Molecular weight	690.842
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	3.6
Synonyms	(S)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)-4-(6-phenyl-4-(4-(pyrrolidine-1-carbonyl)piperidin-1-yl)picolinamido)pentanoic acid BDBM50306932
Inchi Key	ALLHEJMQIBVNHN-PMERELPUSA-N
Inchi ID	InChI=1S/C37H50N6O7/c1-2-3-9-24-50-37(49)43-22-20-42(21-23-43)36(48)30(12-13-33(44)45)39-34(46)32-26-29(25-31(38-32)27-10-5-4-6-11-27)40-18-14-28(15-19-40)35(47)41-16-7-8-17-41/h4-6,10-11,25-26,28,30H,2-3,7-9,12-24H2,1H3,(H,39,46)(H,44,45)/t30-/m0/s1
PubChem CID	46232900
ChEMBL	CHEMBL601907
IUPHAR	N/A
BindingDB	50306932
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	2.8 nM	PMID20097563	BindingDB,ChEMBL
Ki	6.7 nM	PMID20097563	BindingDB,ChEMBL

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