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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 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	aloin
Molecular formula	C21H22O9
IUPAC name	1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Molecular weight	418.398
Hydrogen bond acceptor	9
Hydrogen bond donor	7
XlogP	-0.1
Synonyms	CHEMBL497001 10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone SMP1_000011 1,8-dihydroxy-3-(hydroxymethyl)-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)anthracen-9(10H)-one 8015-61-0 Aloin, curaco CHEBI:73222 10-(1,5'-Anhydroglucosyl)aloe-emodin-9-anthrone AKOS015895347 Q-100153 (1S)-1,5-anhydro-1-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol Aloin A BDBM50269016 1,8-Dihydroxy-3-(hydroxymethyl)-10-(beta-D-glucopyranosyl)anthracene-9(10H)-one 9(10H)-Anthracenone, 10-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)- 10-beta-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one Alloin SCHEMBL4974144 1,8- Dihydroxy-3-hydroxymethyl-10-beta-D-glucopyranosyl-9-anthron 5133-19-7 Aloin, Cape CCG-230807 10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone AI3-19097 [ Show all ]
Inchi Key	AFHJQYHRLPMKHU-CGISPIQUSA-N
Inchi ID	InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1
PubChem CID	9866696
ChEMBL	CHEMBL497001
IUPHAR	N/A
BindingDB	50269016
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	2.0 %	PMID19463000	ChEMBL
Ki	<10000.0 nM	PMID19463000	BindingDB,ChEMBL

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