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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 = 'BDBM50100241'   
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))
BDBM50100241
PNG
(CHEMBL3325643)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCCN(C)CC3)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C32H38N6O3/c1-5-7-30(39)27-19-33-38(23(27)3)25-11-9-24(10-12-25)34-32(41)28-20-37(29-13-8-22(2)18-26(28)29)21-31(40)36-15-6-14-35(4)16-17-36/h8-13,18-20H,5-7,14-17,21H2,1-4H3,(H,34,41)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 95n/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)
BDBM50100241
PNG
(CHEMBL3325643)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCCN(C)CC3)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C32H38N6O3/c1-5-7-30(39)27-19-33-38(23(27)3)25-11-9-24(10-12-25)34-32(41)28-20-37(29-13-8-22(2)18-26(28)29)21-31(40)36-15-6-14-35(4)16-17-36/h8-13,18-20H,5-7,14-17,21H2,1-4H3,(H,34,41)
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UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 600n/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