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BDBM207991 ML348

SMILES: FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1

InChI Key: InChIKey=OXKNHBBDOIMFFQ-UHFFFAOYSA-N

Data: 15 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 207991   
Target/Host
(Institution)
LigandTarget/Host
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 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/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 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/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 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/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)


(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/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
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/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 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/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)


(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/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
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/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
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/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
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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UniProtKB/SwissProt

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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
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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>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
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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>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
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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>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
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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>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 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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>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)