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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	CHEMBL556330
Molecular formula	C34H48N6O6
IUPAC name	(4S)-4-[[4-[4-(aminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
Molecular weight	636.794
Hydrogen bond acceptor	9
Hydrogen bond donor	3
XlogP	1.2
Synonyms	(4S)4-[({4-[4-(Aminomethyl)piperidin-1-yl]-6-phenylpyridin-2-yl}carbonyl)amino]-5-{4-[(hexyloxy)carbonyl]piperazin-1-yl}-5-oxopentanoic Acid BDBM50298137 (S)-4-(4-(4-(aminomethyl)piperidin-1-yl)-6-phenylpicolinamido)-5-(4-(hexyloxycarbonyl)piperazin-1-yl)-5-oxopentanoic acid
Inchi Key	BMTMPFRLYSCFFW-NDEPHWFRSA-N
Inchi ID	InChI=1S/C34H48N6O6/c1-2-3-4-8-21-46-34(45)40-19-17-39(18-20-40)33(44)28(11-12-31(41)42)37-32(43)30-23-27(38-15-13-25(24-35)14-16-38)22-29(36-30)26-9-6-5-7-10-26/h5-7,9-10,22-23,25,28H,2-4,8,11-21,24,35H2,1H3,(H,37,43)(H,41,42)/t28-/m0/s1
PubChem CID	45271155
ChEMBL	CHEMBL556330
IUPHAR	N/A
BindingDB	50298137
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1600.0 nM	PMID19604694	BindingDB,ChEMBL
Ki	18.0 nM	PMID20141147, PMID19604694	BindingDB,ChEMBL

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