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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 = 'BDBM50055586'   
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))
BDBM50055586
PNG
(CHEMBL3325648)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCCC(N)C3)c3ccc(C)cc23)cc1
Show InChI InChI=1/C31H36N6O3/c1-4-6-29(38)26-16-33-37(21(26)3)24-11-9-23(10-12-24)34-31(40)27-18-36(28-13-8-20(2)15-25(27)28)19-30(39)35-14-5-7-22(32)17-35/h8-13,15-16,18,22H,4-7,14,17,19,32H2,1-3H3,(H,34,40)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 46n/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)
BDBM50055586
PNG
(CHEMBL3325648)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCCC(N)C3)c3ccc(C)cc23)cc1
Show InChI InChI=1/C31H36N6O3/c1-4-6-29(38)26-16-33-37(21(26)3)24-11-9-23(10-12-24)34-31(40)27-18-36(28-13-8-20(2)15-25(27)28)19-30(39)35-14-5-7-22(32)17-35/h8-13,15-16,18,22H,4-7,14,17,19,32H2,1-3H3,(H,34,40)
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10E+3n/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