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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 = 'BDBM50302677'   
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))
BDBM50302677
PNG
((S)-4-(6-(2-methoxyethoxy)-2-phenylpyrimidine-4-ca...)
Show SMILES CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(OCCOC)nc(n1)-c1ccccc1 |r|
Show InChI InChI=1S/C29H39N5O8/c1-3-4-8-17-42-29(39)34-15-13-33(14-16-34)28(38)22(11-12-25(35)36)31-27(37)23-20-24(41-19-18-40-2)32-26(30-23)21-9-6-5-7-10-21/h5-7,9-10,20,22H,3-4,8,11-19H2,1-2H3,(H,31,37)(H,35,36)/t22-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
1.20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity at human recombinant P2Y12 receptor expressed in CHO cells by radioligand binding assay


Bioorg Med Chem Lett 19: 6148-56 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.017
BindingDB Entry DOI: 10.7270/Q2B27VCB
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302677
PNG
((S)-4-(6-(2-methoxyethoxy)-2-phenylpyrimidine-4-ca...)
Show SMILES CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(OCCOC)nc(n1)-c1ccccc1 |r|
Show InChI InChI=1S/C29H39N5O8/c1-3-4-8-17-42-29(39)34-15-13-33(14-16-34)28(38)22(11-12-25(35)36)31-27(37)23-20-24(41-19-18-40-2)32-26(30-23)21-9-6-5-7-10-21/h5-7,9-10,20,22H,3-4,8,11-19H2,1-2H3,(H,31,37)(H,35,36)/t22-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.90E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission ...


Bioorg Med Chem Lett 19: 6148-56 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.017
BindingDB Entry DOI: 10.7270/Q2B27VCB
More data for this
Ligand-Target Pair