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GLASS

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GPCR

Name	P2Y purinoceptor 1
Species	Homo sapiens (Human)
Gene	P2RY1
Synonym	ATP receptor Purinergic receptor P2Y1 purinergic receptor P2Y Purinergic receptor platelet ADP receptor P2Y1 receptor P2Y1 P2Y purinoceptor 1 P2Y ATP receptor 1 ADP receptor {ECO:0000303\|PubMed:9038354} P2 purinoceptor subtype Y1 [ Show all ]
Disease	Thrombosis
Length	373
Amino acid sequence	MTEVLWPAVPNGTDAAFLAGPGSSWGNSTVASTAAVSSSFKCALTKTGFQFYYLPAVYILVFIIGFLGNSVAIWMFVFHMKPWSGISVYMFNLALADFLYVLTLPALIFYYFNKTDWIFGDAMCKLQRFIFHVNLYGSILFLTCISAHRYSGVVYPLKSLGRLKKKNAICISVLVWLIVVVAISPILFYSGTGVRKNKTITCYDTTSDEYLRSYFIYSMCTTVAMFCVPLVLILGCYGLIVRALIYKDLDNSPLRRKSIYLVIIVLTVFAVSYIPFHVMKTMNLRARLDFQTPAMCAFNDRVYATYQVTRGLASLNSCVDPILYFLAGDTFRRRLSRATRKASRRSEANLQSKSEDMTLNILPEFKQNGDTSL
UniProt	P47900
Protein Data Bank	4xnv, 4xnw
GPCR-HGmod model	P47900
3D structure model	This structure is from PDB ID 4xnv.
BioLiP	BL0311594,BL0311596, BL0311593, BL0311590,BL0311591,BL0311592, BL0311589, BL0311588, BL0311595,BL0311597
Therapeutic Target Database	T67818
ChEMBL	CHEMBL4315
IUPHAR	323
DrugBank	N/A

Ligand

Name	BPTU
Molecular formula	C23H22F3N3O3
IUPAC name	1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
Molecular weight	445.442
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	6.1
Synonyms	BMS-646786 DS-20243 ZINC95588286 AKOS032962872 BPTU; BMS-646786 HY-13831 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea BMS compound 16 CS-8114 SCHEMBL3154648 870544-59-5 BMS-646786, >=98% (HPLC) EX-A2593 1-(2-(2-(tert-butyl)phenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea BCP29138 MolPort-046-033-632 BMS compound 16 [PMID:23368907] D07MTB Urea, N-[2-[2-(1,1-diMethylethyl)phenoxy]-3-pyridinyl]-N'-[4-(trifluoroMethoxy)phenyl]- AK689499 GTPL5808 1-(2-[2-(t-butyl)phenoxy]pyridin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea BDBM50429537 CHEMBL2333770 N-[2-[2-(1,1-Dimethylethyl)phenoxy]-3-pyridinyl]-N'-[4-(trifluoromethoxy)phenyl]urea [ Show all ]
Inchi Key	AHFLGPTXSIRAQK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
PubChem CID	11510579
ChEMBL	CHEMBL2333770
IUPHAR	5808
BindingDB	50429537
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	29.0 nM	PMID24164581	BindingDB,ChEMBL
IC50	2100.0 nM	PMID24164581	BindingDB,ChEMBL
Ki	6.0 nM	PMID24164581, PMID23368907, PMID23602442	BindingDB
Ki	6.0 nM	PMID23602442, PMID23368907, PMID24164581	ChEMBL
Ki	120.0 nM	PMID25822790	IUPHAR

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