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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 = 'BDBM50055583'   
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))
BDBM50055583
PNG
(CHEMBL3325645)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCC(CC3)NC)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C32H38N6O3/c1-5-6-30(39)27-18-34-38(22(27)3)25-10-8-24(9-11-25)35-32(41)28-19-37(29-12-7-21(2)17-26(28)29)20-31(40)36-15-13-23(33-4)14-16-36/h7-12,17-19,23,33H,5-6,13-16,20H2,1-4H3,(H,35,41)
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Article
PubMed
n/an/a 115n/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)
BDBM50055583
PNG
(CHEMBL3325645)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCC(CC3)NC)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C32H38N6O3/c1-5-6-30(39)27-18-34-38(22(27)3)25-10-8-24(9-11-25)35-32(41)28-19-37(29-12-7-21(2)17-26(28)29)20-31(40)36-15-13-23(33-4)14-16-36/h7-12,17-19,23,33H,5-6,13-16,20H2,1-4H3,(H,35,41)
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 400n/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