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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 = 'BDBM50055655'   
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))
BDBM50055655
PNG
(CHEMBL3325655)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CC4CNCC4C3)c3ccc(C)cc23)cc1
Show InChI InChI=1/C32H36N6O3/c1-4-5-30(39)27-15-34-38(21(27)3)25-9-7-24(8-10-25)35-32(41)28-18-36(29-11-6-20(2)12-26(28)29)19-31(40)37-16-22-13-33-14-23(22)17-37/h6-12,15,18,22-23,33H,4-5,13-14,16-17,19H2,1-3H3,(H,35,41)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 106n/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)
BDBM50055655
PNG
(CHEMBL3325655)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CC4CNCC4C3)c3ccc(C)cc23)cc1
Show InChI InChI=1/C32H36N6O3/c1-4-5-30(39)27-15-34-38(21(27)3)25-9-7-24(8-10-25)35-32(41)28-18-36(29-11-6-20(2)12-26(28)29)19-31(40)37-16-22-13-33-14-23(22)17-37/h6-12,15,18,22-23,33H,4-5,13-14,16-17,19H2,1-3H3,(H,35,41)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
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