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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Purinergic receptor P2Y1' and Ligand = 'BDBM50017089'   
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))
BDBM50017089
PNG
(CHEMBL3287043 | US9428504, 8)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C#N)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C32H34F3N5O3/c1-30(2,3)19-39-16-14-31(15-17-39)20-40(28-26(41)13-8-21(18-36)27(28)31)25-7-5-4-6-24(25)38-29(42)37-22-9-11-23(12-10-22)43-32(33,34)35/h4-13,41H,14-17,19-20H2,1-3H3,(H2,37,38,42)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
5.70 -47.1n/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))
BDBM50017089
PNG
(CHEMBL3287043 | US9428504, 8)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C#N)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C32H34F3N5O3/c1-30(2,3)19-39-16-14-31(15-17-39)20-40(28-26(41)13-8-21(18-36)27(28)31)25-7-5-4-6-24(25)38-29(42)37-22-9-11-23(12-10-22)43-32(33,34)35/h4-13,41H,14-17,19-20H2,1-3H3,(H2,37,38,42)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0400n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP


Bioorg Med Chem Lett 24: 1294-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.066
BindingDB Entry DOI: 10.7270/Q20G3MQF
More data for this
Ligand-Target Pair