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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 = 'BDBM50307006'   
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))
BDBM50307006
PNG
((4S)4-{[(4-{4-[(Dimethylamino)ethyl]piperidin-1-yl...)
Show SMILES CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(cc(n1)-c1ccccc1)N1CCC(CN(C)C)CC1 |r|
Show InChI InChI=1S/C35H50N6O6/c1-4-5-9-22-47-35(46)41-20-18-40(19-21-41)34(45)29(12-13-32(42)43)37-33(44)31-24-28(23-30(36-31)27-10-7-6-8-11-27)39-16-14-26(15-17-39)25-38(2)3/h6-8,10-11,23-24,26,29H,4-5,9,12-22,25H2,1-3H3,(H,37,44)(H,42,43)/t29-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
1.90n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human P2Y12 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1388-94 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.110
BindingDB Entry DOI: 10.7270/Q2ZP467B
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50307006
PNG
((4S)4-{[(4-{4-[(Dimethylamino)ethyl]piperidin-1-yl...)
Show SMILES CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(cc(n1)-c1ccccc1)N1CCC(CN(C)C)CC1 |r|
Show InChI InChI=1S/C35H50N6O6/c1-4-5-9-22-47-35(46)41-20-18-40(19-21-41)34(45)29(12-13-32(42)43)37-33(44)31-24-28(23-30(36-31)27-10-7-6-8-11-27)39-16-14-26(15-17-39)25-38(2)3/h6-8,10-11,23-24,26,29H,4-5,9,12-22,25H2,1-3H3,(H,37,44)(H,42,43)/t29-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.90n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells


J Med Chem 53: 2010-37 (2010)


Article DOI: 10.1021/jm901518t
BindingDB Entry DOI: 10.7270/Q2HH6K50
More data for this
Ligand-Target Pair