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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 = 'BDBM50055817'   
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))
BDBM50055817
PNG
(CHEMBL3325661)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(CC4CC4)CC3)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C34H40N6O3/c1-4-5-32(41)29-19-35-40(24(29)3)27-11-9-26(10-12-27)36-34(43)30-21-39(31-13-6-23(2)18-28(30)31)22-33(42)38-16-14-37(15-17-38)20-25-7-8-25/h6,9-13,18-19,21,25H,4-5,7-8,14-17,20,22H2,1-3H3,(H,36,43)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 29n/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)
BDBM50055817
PNG
(CHEMBL3325661)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(CC4CC4)CC3)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C34H40N6O3/c1-4-5-32(41)29-19-35-40(24(29)3)27-11-9-26(10-12-27)36-34(43)30-21-39(31-13-6-23(2)18-28(30)31)22-33(42)38-16-14-37(15-17-38)20-25-7-8-25/h6,9-13,18-19,21,25H,4-5,7-8,14-17,20,22H2,1-3H3,(H,36,43)
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Reactome pathway
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UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.70E+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