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PDB code 5SYN

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 10 hits Enzyme Inhibition Constant Data   
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
Acyl-protein thioesterase 2

  (231/231 = 100%)
(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

KEGG

UniProtKB/SwissProt

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120n/an/an/an/an/an/an/an/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 P86Q)

  (230/231 > 99%)
(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
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130n/an/an/an/an/an/an/an/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 M178L)

  (230/231 > 99%)
(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
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200n/an/an/an/an/an/an/an/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 H152R)

  (230/231 > 99%)
(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
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660n/an/an/an/an/an/an/an/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 L78I)

  (230/231 > 99%)
(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

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>1.00E+4n/an/an/an/an/an/an/an/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 L78I/A85S/P86Q/H152R/R153A/A154S)

  (225/231 = 97%)
(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

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>1.00E+4n/an/an/an/an/an/an/an/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 L78I/A85S)

  (229/231 > 99%)
(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
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 L78I/A85S/P86Q)

  (228/231 = 99%)
(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
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Michigan



Assay Description
Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...


ACS Chem Biol 11: 3374-3382 (2016)

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

  (230/231 > 99%)
(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
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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

  (231/231 = 100%)
(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

KEGG

UniProtKB/SwissProt

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n/an/a 1.10E+3 240n/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)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output