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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Purinergic receptor P2Y1' and Ligand = 'BDBM50045606'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50045606
PNG
(CHEMBL3314320 | US9428504, 155)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(c(F)cc3O)-c2ccc(F)cc2)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C37H37F5N4O3/c1-35(2,3)21-45-18-16-36(17-19-45)22-46(33-30(47)20-27(39)31(32(33)36)23-8-10-24(38)11-9-23)29-7-5-4-6-28(29)44-34(48)43-25-12-14-26(15-13-25)49-37(40,41)42/h4-15,20,47H,16-19,21-22H2,1-3H3,(H2,43,44,48)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
22.5 -43.7n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...


US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50045606
PNG
(CHEMBL3314320 | US9428504, 155)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(c(F)cc3O)-c2ccc(F)cc2)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C37H37F5N4O3/c1-35(2,3)21-45-18-16-36(17-19-45)22-46(33-30(47)20-27(39)31(32(33)36)23-8-10-24(38)11-9-23)29-7-5-4-6-28(29)44-34(48)43-25-12-14-26(15-13-25)49-37(40,41)42/h4-15,20,47H,16-19,21-22H2,1-3H3,(H2,43,44,48)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0900n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay


J Med Chem 57: 6150-64 (2014)


Article DOI: 10.1021/jm5006226
BindingDB Entry DOI: 10.7270/Q20Z74XP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50045606
PNG
(CHEMBL3314320 | US9428504, 155)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(c(F)cc3O)-c2ccc(F)cc2)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C37H37F5N4O3/c1-35(2,3)21-45-18-16-36(17-19-45)22-46(33-30(47)20-27(39)31(32(33)36)23-8-10-24(38)11-9-23)29-7-5-4-6-28(29)44-34(48)43-25-12-14-26(15-13-25)49-37(40,41)42/h4-15,20,47H,16-19,21-22H2,1-3H3,(H2,43,44,48)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min foll...


J Med Chem 57: 6150-64 (2014)


Article DOI: 10.1021/jm5006226
BindingDB Entry DOI: 10.7270/Q20Z74XP
More data for this
Ligand-Target Pair