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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 = 'BDBM50055849'   
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))
BDBM50055849
PNG
(CHEMBL3325790)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3cc(F)c(Cl)cc23)cc1
Show InChI InChI=1S/C30H32ClFN6O3/c1-4-5-28(39)23-16-33-38(19(23)2)21-8-6-20(7-9-21)34-30(41)24-17-37(27-15-26(32)25(31)14-22(24)27)18-29(40)36-12-10-35(3)11-13-36/h6-9,14-17H,4-5,10-13,18H2,1-3H3,(H,34,41)
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n/an/a 48n/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)
BDBM50055849
PNG
(CHEMBL3325790)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3cc(F)c(Cl)cc23)cc1
Show InChI InChI=1S/C30H32ClFN6O3/c1-4-5-28(39)23-16-33-38(19(23)2)21-8-6-20(7-9-21)34-30(41)24-17-37(27-15-26(32)25(31)14-22(24)27)18-29(40)36-12-10-35(3)11-13-36/h6-9,14-17H,4-5,10-13,18H2,1-3H3,(H,34,41)
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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))
BDBM50055849
PNG
(CHEMBL3325790)
Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3cc(F)c(Cl)cc23)cc1
Show InChI InChI=1S/C30H32ClFN6O3/c1-4-5-28(39)23-16-33-38(19(23)2)21-8-6-20(7-9-21)34-30(41)24-17-37(27-15-26(32)25(31)14-22(24)27)18-29(40)36-12-10-35(3)11-13-36/h6-9,14-17H,4-5,10-13,18H2,1-3H3,(H,34,41)
PDB

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
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n/an/a 500n/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