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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Purinergic receptor P2Y12' and Ligand = 'BDBM50100197'   
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))
BDBM50100197
PNG
(CHEMBL3325803)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(CC(=O)N(C)C)CC3)c3ccc(Cl)cc23)cc1
Show InChI InChI=1S/C33H38ClN7O4/c1-5-6-30(42)27-18-35-41(22(27)2)25-10-8-24(9-11-25)36-33(45)28-19-40(29-12-7-23(34)17-26(28)29)21-32(44)39-15-13-38(14-16-39)20-31(43)37(3)4/h7-12,17-19H,5-6,13-16,20-21H2,1-4H3,(H,36,45)
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n/an/a 11n/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
Purinergic receptor P2Y12


(Rattus norvegicus)
BDBM50100197
PNG
(CHEMBL3325803)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(CC(=O)N(C)C)CC3)c3ccc(Cl)cc23)cc1
Show InChI InChI=1S/C33H38ClN7O4/c1-5-6-30(42)27-18-35-41(22(27)2)25-10-8-24(9-11-25)36-33(45)28-19-40(29-12-7-23(34)17-26(28)29)21-32(44)39-15-13-38(14-16-39)20-31(43)37(3)4/h7-12,17-19H,5-6,13-16,20-21H2,1-4H3,(H,36,45)
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PC sid
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n/an/a 300n/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
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50100197
PNG
(CHEMBL3325803)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(CC(=O)N(C)C)CC3)c3ccc(Cl)cc23)cc1
Show InChI InChI=1S/C33H38ClN7O4/c1-5-6-30(42)27-18-35-41(22(27)2)25-10-8-24(9-11-25)36-33(45)28-19-40(29-12-7-23(34)17-26(28)29)21-32(44)39-15-13-38(14-16-39)20-31(43)37(3)4/h7-12,17-19H,5-6,13-16,20-21H2,1-4H3,(H,36,45)
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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 human 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