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Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'majmudar' and Initial = 'jd'   
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


(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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120n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2


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



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrat...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 P86Q)


(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/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 1 (APT1 I75L/S82A/Q83P/R149H/A150R/S151A)


(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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180n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2 (APT2 M178L)


(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/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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280n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 1 (APT1 I75L/S82A)


(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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280n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1 (APT1 L176M)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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340n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 1 (APT1 Q83P)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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370n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 1 (APT1 I75L)


(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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370n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2 (APT2 L78I/A85S/P86Q/H152R/R153A/A154S)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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430n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2 (APT2 H152R)


(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/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM50212216
PNG
(CHEMBL3944678)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCn3cc(COc4ccc(cc4)N4CCN(CC4)C(=O)c4cc5CS(=O)(=O)c6ccccc6-c5s4)nn3)[C@@]1([H])NC(=O)N2 |r|
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1.10E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrat...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1 (APT1 I75L/S82A/Q83P)


(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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1.20E+3n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1 (APT1 I75L/S82A)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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1.20E+3n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 1 (APT1 I75L)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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2.20E+3n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 L78I/A85S/P86Q)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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3.40E+3n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2 (APT2 L78I)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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5.80E+3n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2 (APT2 L78I/A85S)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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6.20E+3n/an/an/an/an/an/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1 (APT1 L176M)


(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/a6.5n/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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1 (APT1 Q83P)


(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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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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2 (APT2 L78I)


(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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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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 L78I/A85S)


(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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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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 L78I/A85S/P86Q)


(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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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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 L78I/A85S/P86Q/H152R/R153A/A154S)


(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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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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 1 (APT1 I75L/S82A/Q83P/R149H/A150R/S151A)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM50212218
PNG
(CHEMBL3974081)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCN=[N+]=[N-])[C@@]1([H])NC(=O)N2 |r|
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Curated by ChEMBL


Assay Description
Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrat...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(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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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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1 (APT1 I75L/S82A/Q83P)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2 (APT2 H152R)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2 (APT2 P86Q)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM50212217
PNG
(CHEMBL3917640)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCn3cc(COc4ccccc4N4CCN(CC4)C(=O)c4cc5CS(=O)(=O)c6ccccc6-c5s4)nn3)[C@@]1([H])NC(=O)N2 |r|
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Curated by ChEMBL


Assay Description
Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrat...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2 (APT2 M178L)


(Homo sapiens (Human))
BDBM207991
PNG
(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
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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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 82n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of full length human His6/GST-tagged NQO2 expressed in Escherichia coli Tuner(DE3)pLysS using menadione as substrate and CCHP as co-substr...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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n/an/a 381n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of full length human His6/GST-tagged NQO2 expressed in Escherichia coli Tuner(DE3)pLysS using menadione as substrate and CCHP as co-substr...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
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
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n/an/a 1.00E+3 160n/an/an/an/a25



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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2


(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 1.10E+3n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled ML349 binding to HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) after 30 mins by flu...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 2


(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 1.10E+3 240n/an/an/an/a25



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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50363182
PNG
(CHEMBL1946584)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]\[#6](-[#6]-[#6]-c1ccc(cc1)-c1ccccc1)=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-c1ccccc1-[#8]-c1ccccc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C38H39NO4S/c1-28(2)17-18-30(20-19-29-21-23-32(24-22-29)31-11-5-3-6-12-31)25-26-44-27-35(38(41)42)39-37(40)34-15-9-10-16-36(34)43-33-13-7-4-8-14-33/h3-17,21-25,35H,18-20,26-27H2,1-2H3,(H,39,40)(H,41,42)/b30-25-/t35-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cystei...


Bioorg Med Chem 20: 283-95 (2011)


Article DOI: 10.1016/j.bmc.2011.10.087
BindingDB Entry DOI: 10.7270/Q2QZ2BD2
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50363181
PNG
(CHEMBL1946583)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-c1ccccc1-[#8]-c1ccccc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C31H39NO4S/c1-23(2)12-10-13-24(3)14-11-15-25(4)20-21-37-22-28(31(34)35)32-30(33)27-18-8-9-19-29(27)36-26-16-6-5-7-17-26/h5-9,12,14,16-20,28H,10-11,13,15,21-22H2,1-4H3,(H,32,33)(H,34,35)/b24-14+,25-20+/t28-/m0/s1
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n/an/a 6.20E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cystei...


Bioorg Med Chem 20: 283-95 (2011)


Article DOI: 10.1016/j.bmc.2011.10.087
BindingDB Entry DOI: 10.7270/Q2QZ2BD2
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50363194
PNG
(CHEMBL1946775)
Show SMILES [#6]-[#7](-[#6@@H](-[#6]-[#16]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](-[#8])=O)-[#6](=O)-c1ccccc1-[#8]-c1ccccc1 |r|
Show InChI InChI=1S/C32H41NO4S/c1-24(2)13-11-14-25(3)15-12-16-26(4)21-22-38-23-29(32(35)36)33(5)31(34)28-19-9-10-20-30(28)37-27-17-7-6-8-18-27/h6-10,13,15,17-21,29H,11-12,14,16,22-23H2,1-5H3,(H,35,36)/b25-15+,26-21+/t29-/m0/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cystei...


Bioorg Med Chem 20: 283-95 (2011)


Article DOI: 10.1016/j.bmc.2011.10.087
BindingDB Entry DOI: 10.7270/Q2QZ2BD2
More data for this
Ligand-Target Pair
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
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n/an/a 7.10E+3 2.60E+3n/an/an/an/a25



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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50363191
PNG
(CHEMBL1946593)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-c1ccccc1-[#8]-c1ccccc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C31H39NO4S/c1-23(2)12-10-13-24(3)14-11-15-25(4)20-21-37-22-28(31(34)35)32-30(33)27-18-8-9-19-29(27)36-26-16-6-5-7-17-26/h5-9,12,14,16-20,28H,10-11,13,15,21-22H2,1-4H3,(H,32,33)(H,34,35)/b24-14+,25-20+/t28-/m1/s1
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n/an/a 7.80E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cystei...


Bioorg Med Chem 20: 283-95 (2011)


Article DOI: 10.1016/j.bmc.2011.10.087
BindingDB Entry DOI: 10.7270/Q2QZ2BD2
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50342746
PNG
(2-thienyl-sulfonamido-farnesylcysteine | CHEMBL177...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]S(=O)(=O)c1cccs1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C22H33NO4S3/c1-17(2)8-5-9-18(3)10-6-11-19(4)13-15-28-16-20(22(24)25)23-30(26,27)21-12-7-14-29-21/h7-8,10,12-14,20,23H,5-6,9,11,15-16H2,1-4H3,(H,24,25)/b18-10+,19-13+/t20-/m0/s1
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n/an/a 8.80E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins ...


Bioorg Med Chem Lett 21: 2616-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.078
BindingDB Entry DOI: 10.7270/Q2348KNH
More data for this
Ligand-Target Pair
Pyridoxal kinase


(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+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled ML349 binding to HEK293T cells-derived His-tagged PDXK expressed in Escherichia coli BL21(DE3) after 30 mins by flu...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
Pyridoxal kinase


(Homo sapiens (Human))
BDBM50212216
PNG
(CHEMBL3944678)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCn3cc(COc4ccc(cc4)N4CCN(CC4)C(=O)c4cc5CS(=O)(=O)c6ccccc6-c5s4)nn3)[C@@]1([H])NC(=O)N2 |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled ML349 binding to HEK293T cells-derived His-tagged PDXK expressed in Escherichia coli BL21(DE3) after 30 mins by flu...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM50212216
PNG
(CHEMBL3944678)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCn3cc(COc4ccc(cc4)N4CCN(CC4)C(=O)c4cc5CS(=O)(=O)c6ccccc6-c5s4)nn3)[C@@]1([H])NC(=O)N2 |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled ML349 binding to HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) after 30 mins by flu...


ACS Med Chem Lett 8: 215-220 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00441
BindingDB Entry DOI: 10.7270/Q2V98B7S
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50342745
PNG
((R)-2-(5-(dimethylamino)naphthalene-1-sulfonamido)...)
Show SMILES [#6]-[#7](-[#6])-c1cccc2c(cccc12)S(=O)(=O)[#7]-[#6@@H](-[#6]-[#16]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C30H42N2O4S2/c1-22(2)11-7-12-23(3)13-8-14-24(4)19-20-37-21-27(30(33)34)31-38(35,36)29-18-10-15-25-26(29)16-9-17-28(25)32(5)6/h9-11,13,15-19,27,31H,7-8,12,14,20-21H2,1-6H3,(H,33,34)/b23-13+,24-19+/t27-/m0/s1
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n/an/a 1.16E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins ...


Bioorg Med Chem Lett 21: 2616-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.078
BindingDB Entry DOI: 10.7270/Q2348KNH
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2


(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
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n/an/a 1.20E+4 5.20E+3n/an/an/an/a25



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)


Article DOI: 10.1021/acschembio.6b00720
BindingDB Entry DOI: 10.7270/Q29K492D
More data for this
Ligand-Target Pair
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