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	CHEMBL570150
Molecular formula	C31H42N8O7
IUPAC name	(4S)-4-[[4-(4-carbamoylpiperazin-1-yl)-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
Molecular weight	638.726
Hydrogen bond acceptor	10
Hydrogen bond donor	3
XlogP	1.5
Synonyms	(S)-4-(4-(4-carbamoylpiperazin-1-yl)-6-phenylpyrimidine-2-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid BDBM50302639
Inchi Key	BIMYKYJNZDMNIX-QHCPKHFHSA-N
Inchi ID	InChI=1S/C31H42N8O7/c1-2-3-7-20-46-31(45)39-18-14-37(15-19-39)29(43)23(10-11-26(40)41)34-28(42)27-33-24(22-8-5-4-6-9-22)21-25(35-27)36-12-16-38(17-13-36)30(32)44/h4-6,8-9,21,23H,2-3,7,10-20H2,1H3,(H2,32,44)(H,34,42)(H,40,41)/t23-/m0/s1
PubChem CID	45485905
ChEMBL	CHEMBL570150
IUPHAR	N/A
BindingDB	50302639
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	3600.0 nM	PMID19796941	BindingDB,ChEMBL
Ki	5.8 nM	PMID19796941	BindingDB,ChEMBL
Ratio IC50	1.0 -	PMID19796941	ChEMBL
Ratio IC50	4.7 -	PMID19796941	ChEMBL

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