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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Purinergic receptor P2Y12' and Ligand = 'BDBM50055819'   
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 P2Y12


(Homo sapiens (Human))
BDBM50055819
PNG
(CHEMBL3325663)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN4CCCC4C3)c3ccc(C)cc23)cc1
Show InChI InChI=1/C33H38N6O3/c1-4-6-31(40)28-18-34-39(23(28)3)25-11-9-24(10-12-25)35-33(42)29-20-38(30-13-8-22(2)17-27(29)30)21-32(41)37-16-15-36-14-5-7-26(36)19-37/h8-13,17-18,20,26H,4-7,14-16,19,21H2,1-3H3,(H,35,42)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 76n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis


J Med Chem 57: 7293-316 (2014)


Article DOI: 10.1021/jm500588w
BindingDB Entry DOI: 10.7270/Q2D79D21
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Rattus norvegicus)
BDBM50055819
PNG
(CHEMBL3325663)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN4CCCC4C3)c3ccc(C)cc23)cc1
Show InChI InChI=1/C33H38N6O3/c1-4-6-31(40)28-18-34-39(23(28)3)25-11-9-24(10-12-25)35-33(42)29-20-38(30-13-8-22(2)17-27(29)30)21-32(41)37-16-15-36-14-5-7-26(36)19-37/h8-13,17-18,20,26H,4-7,14-16,19,21H2,1-3H3,(H,35,42)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 700n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation


J Med Chem 57: 7293-316 (2014)


Article DOI: 10.1021/jm500588w
BindingDB Entry DOI: 10.7270/Q2D79D21
More data for this
Ligand-Target Pair