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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	P2Y purinoceptor 13
Species	Homo sapiens (Human)
Gene	P2RY13
Synonym	G-protein coupled receptor 86 purinergic receptor P2Y, G-protein coupled 13 purinergic receptor P2Y P2Y13 receptor P2Y13 G protein-coupled receptor 86 GPR94 G-protein coupled receptor 94 P2Y purinoceptor 13 [ Show all ]
Disease	N/A
Length	354
Amino acid sequence	MTAAIRRQRELSILPKVTLEAMNTTVMQGFNRSERCPRDTRIVQLVFPALYTVVFLTGILLNTLALWVFVHIPSSSTFIIYLKNTLVADLIMTLMLPFKILSDSHLAPWQLRAFVCRFSSVIFYETMYVGIVLLGLIAFDRFLKIIRPLRNIFLKKPVFAKTVSIFIWFFLFFISLPNTILSNKEATPSSVKKCASLKGPLGLKWHQMVNNICQFIFWTVFILMLVFYVVIAKKVYDSYRKSKSKDRKNNKKLEGKVFVVVAVFFVCFAPFHFARVPYTHSQTNNKTDCRLQNQLFIAKETTLFLAATNICMDPLIYIFLCKKFTEKLPCMQGRKTTASSQENHSSQTDNITLG
UniProt	Q9BPV8
Protein Data Bank	N/A
GPCR-HGmod model	Q9BPV8
3D structure model	This predicted structure model is from GPCR-EXP Q9BPV8.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	N/A
IUPHAR	329
DrugBank	N/A

Ligand

Name	Cangrelor
Molecular formula	C17H25Cl2F3N5O12P3S2
IUPAC name	[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
Molecular weight	776.346
Hydrogen bond acceptor	21
Hydrogen bond donor	7
XlogP	-1.0
Synonyms	5'-Adenylic acid, N-(2-(methylthio)ethyl)-2-((3,3,3-trifluoropropyl)thio)-, monoanhydride with (dichloromethylene)bis(phosphonic acid) AMMD00024 D09QBG kengrexal AR-C-69931MX Cangrelor [USAN:INN:BAN] DTXSID90167651 SCHEMBL6113860 163706-06-7 AKOS027326862 ARL69931 CHEMBL334966 Kengreal [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid 5'-Adenylicacid,N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-,anhydridewithP,P'-(dichloromethylene)bis[phosphonicacid](1:1) AN-37839 Cangrelor (AR-C69931) oryl)methyl)phosphonic acid (dichloro((((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosph 6AQ1Y404U7 AR-C69931XX CHEBI:90841 FT-0771866 UNII-6AQ1Y404U7 AM85616 BDBM50118225 D03359 Kengreal (TN) [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphonic acid 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine AR-C 69931 Cangrelor (USAN/INN) DB06441 SB16788 (Dichloromethylene)diphosphonic N-(2-(methylsulfanyl)ethyl)-2-((3,3,3-trifluoropropyl)sulfanyl-5'-adenylic monoanhydride AC-28809 ARL 69931MX GTPL1776 ZINC85537017 [ Show all ]
Inchi Key	PAEBIVWUMLRPSK-IDTAVKCVSA-N
Inchi ID	InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1
PubChem CID	9854012
ChEMBL	CHEMBL334966
IUPHAR	1776
BindingDB	50118225
DrugBank	DB06441
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
IC50	5.01187 nM	PMID12815166	IUPHAR

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