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Compile Data Set for Download or QSAR

Found 3 hits of ic50 data for polymerid = 8711   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acyl-protein thioesterase 2 (APT2 S122A)


(Homo sapiens (Human))
BDBM207992
PNG
(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
PubMed
n/an/a 1.00E+3 160n/an/an/an/an/a



University of Michigan



Assay Description
Varying amounts of enzyme were diluted in PBS supplemented with 0.5 g/L pluronic F127 and incubated with 500 nM ML349-FL for 30 minutes at room tempe...


ACS Chem Biol 11: 3374-3382 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 S122A)


(Homo sapiens (Human))
BDBM207994
PNG
(ML349-sulfoxide)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)c3ccccc3-c2s1
Show InChI InChI=1/C23H22N2O3S2/c1-28-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-30(27)21-5-3-2-4-19(21)22(16)29-20/h2-9,14H,10-13,15H2,1H3
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/a 7.10E+3 2.60E+3n/an/an/an/an/a



University of Michigan



Assay Description
Varying amounts of enzyme were diluted in PBS supplemented with 0.5 g/L pluronic F127 and incubated with 500 nM ML349-FL for 30 minutes at room tempe...


ACS Chem Biol 11: 3374-3382 (2016)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2 (APT2 S122A)


(Homo sapiens (Human))
BDBM207995
PNG
(ML349-thioether)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CSc3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O2S2/c1-27-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)21-14-16-15-28-20-5-3-2-4-19(20)22(16)29-21/h2-9,14H,10-13,15H2,1H3
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/a>1.00E+5>1.00E+4n/an/an/an/an/a



University of Michigan



Assay Description
Varying amounts of enzyme were diluted in PBS supplemented with 0.5 g/L pluronic F127 and incubated with 500 nM ML349-FL for 30 minutes at room tempe...


ACS Chem Biol 11: 3374-3382 (2016)

More data for this
Ligand-Target Pair