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	AR-C67085MX
Molecular formula	C14H22Cl2N5O12P3S
IUPAC name	[[[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphonic acid
Molecular weight	648.234
Hydrogen bond acceptor	17
Hydrogen bond donor	7
XlogP	-2.9
Synonyms	AR-C67775XX FPL-67085 PSB-0413 AR-C 67085XX ARL-67085 AR-C67085 CHEMBL336292 ARC-67085 FPL-67085MX SPL-67085 AR-C 67085\|\|\|FPL 67085\|\|\|FPL 67085XX BDBM50118223 164992-25-0 D0KE4Z AC1NSJQ5 ARC67085 GTPL1756 [[[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphonic acid AR-C-67085 [ Show all ]
Inchi Key	ZLIAJZQKKBOFJR-WOUKDFQISA-N
Inchi ID	InChI=1S/C14H22Cl2N5O12P3S/c1-2-3-37-13-19-10(17)7-11(20-13)21(5-18-7)12-9(23)8(22)6(32-12)4-31-36(29,30)33-35(27,28)14(15,16)34(24,25)26/h5-6,8-9,12,22-23H,2-4H2,1H3,(H,27,28)(H,29,30)(H2,17,19,20)(H2,24,25,26)/t6-,8-,9-,12-/m1/s1
PubChem CID	5310954
ChEMBL	CHEMBL336292
IUPHAR	1756
BindingDB	50118223
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	1.3 nM	PMID12213051	BindingDB,ChEMBL
IC50	2.5 nM	PMID27133596	BindingDB
IC50	2.512 nM	PMID27133596	ChEMBL
Kd	4.57 nM	PMID16213725	BindingDB
Kd	6.30957 nM	PMID23495690	IUPHAR

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