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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 = 'BDBM50055826'   
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))
BDBM50055826
PNG
(CHEMBL3325780)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CC(C)N(C)C(C)C3)c3ccc(C)cc23)cc1
Show InChI InChI=1/C33H40N6O3/c1-7-8-31(40)28-16-34-39(24(28)5)26-12-10-25(11-13-26)35-33(42)29-19-37(30-14-9-21(2)15-27(29)30)20-32(41)38-17-22(3)36(6)23(4)18-38/h9-16,19,22-23H,7-8,17-18,20H2,1-6H3,(H,35,42)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 28n/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)
BDBM50055826
PNG
(CHEMBL3325780)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CC(C)N(C)C(C)C3)c3ccc(C)cc23)cc1
Show InChI InChI=1/C33H40N6O3/c1-7-8-31(40)28-16-34-39(24(28)5)26-12-10-25(11-13-26)35-33(42)29-19-37(30-14-9-21(2)15-27(29)30)20-32(41)38-17-22(3)36(6)23(4)18-38/h9-16,19,22-23H,7-8,17-18,20H2,1-6H3,(H,35,42)
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UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 800n/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