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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Purinergic receptor P2Y1' and Ligand = 'BDBM50045600'   
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))
BDBM50045600
PNG
(CHEMBL3314314 | US9540323, 149 | US9540323, exampl...)
Show SMILES CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(cn1)C(F)(F)F)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H23F7N4O3/c1-28(2)15-41(26-23(42)13-19(31)24(25(26)28)21-12-7-16(14-38-21)29(32,33)34)22-6-4-3-5-20(22)40-27(43)39-17-8-10-18(11-9-17)44-30(35,36)37/h3-14,42H,15H2,1-2H3,(H2,39,40,43)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
13 -45.0n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


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


US Patent US9540323 (2017)


BindingDB Entry DOI: 10.7270/Q2M61J7D
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50045600
PNG
(CHEMBL3314314 | US9540323, 149 | US9540323, exampl...)
Show SMILES CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(cn1)C(F)(F)F)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H23F7N4O3/c1-28(2)15-41(26-23(42)13-19(31)24(25(26)28)21-12-7-16(14-38-21)29(32,33)34)22-6-4-3-5-20(22)40-27(43)39-17-8-10-18(11-9-17)44-30(35,36)37/h3-14,42H,15H2,1-2H3,(H2,39,40,43)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
13 -45.0n/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 US9540323 (2017)


BindingDB Entry DOI: 10.7270/Q289141P
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50045600
PNG
(CHEMBL3314314 | US9540323, 149 | US9540323, exampl...)
Show SMILES CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(cn1)C(F)(F)F)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H23F7N4O3/c1-28(2)15-41(26-23(42)13-19(31)24(25(26)28)21-12-7-16(14-38-21)29(32,33)34)22-6-4-3-5-20(22)40-27(43)39-17-8-10-18(11-9-17)44-30(35,36)37/h3-14,42H,15H2,1-2H3,(H2,39,40,43)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.570n/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))
BDBM50045600
PNG
(CHEMBL3314314 | US9540323, 149 | US9540323, exampl...)
Show SMILES CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(cn1)C(F)(F)F)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H23F7N4O3/c1-28(2)15-41(26-23(42)13-19(31)24(25(26)28)21-12-7-16(14-38-21)29(32,33)34)22-6-4-3-5-20(22)40-27(43)39-17-8-10-18(11-9-17)44-30(35,36)37/h3-14,42H,15H2,1-2H3,(H2,39,40,43)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 110n/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