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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'P2Y purinoceptor 12' and Ligand = 'BDBM50019020'   
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
P2Y purinoceptor 12


(Homo sapiens (Human))
BDBM50019020
PNG
(CHEMBL3288126)
Show SMILES CCCC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccc(F)cc1F
Show InChI InChI=1S/C24H26F2N4O4S/c1-3-4-22(31)20-11-18(13-27)23(28-15(20)2)30-9-7-16(8-10-30)24(32)29-35(33,34)14-17-5-6-19(25)12-21(17)26/h5-6,11-12,16H,3-4,7-10,14H2,1-2H3,(H,29,32)
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PC cid
PC sid
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Article
PubMed
n/an/a 42n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation co...


Bioorg Med Chem Lett 24: 2963-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.001
BindingDB Entry DOI: 10.7270/Q24X59CQ
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))
BDBM50019020
PNG
(CHEMBL3288126)
Show SMILES CCCC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccc(F)cc1F
Show InChI InChI=1S/C24H26F2N4O4S/c1-3-4-22(31)20-11-18(13-27)23(28-15(20)2)30-9-7-16(8-10-30)24(32)29-35(33,34)14-17-5-6-19(25)12-21(17)26/h5-6,11-12,16H,3-4,7-10,14H2,1-2H3,(H,29,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count afte...


Bioorg Med Chem Lett 24: 2963-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.001
BindingDB Entry DOI: 10.7270/Q24X59CQ
More data for this
Ligand-Target Pair