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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Ectonucleotide pyrophosphatase/phosphodiesterase family member 2' and Ligand = 'BDBM50332913'   
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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332913
PNG
(CHEMBL1632610 | CHEMBL1632611 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C34H52F3N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(41)39-31(32(40)25-47(42,43)44)22-27-16-18-29(19-17-27)45-24-28-23-30(20-21-38-28)46-26-34(35,36)37/h16-21,23,31,42-44,47H,2-15,22,24-26H2,1H3,(H,39,41)/t31-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.16E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332913
PNG
(CHEMBL1632610 | CHEMBL1632611 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C34H52F3N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(41)39-31(32(40)25-47(42,43)44)22-27-16-18-29(19-17-27)45-24-28-23-30(20-21-38-28)46-26-34(35,36)37/h16-21,23,31,42-44,47H,2-15,22,24-26H2,1H3,(H,39,41)/t31-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.25E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair