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Found 113 hits Enz. Inhib. hit(s) with Target = 'Acyl-protein thioesterase 1'   
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 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 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


(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 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 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 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/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 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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>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 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


(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 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/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))
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/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))
BDBM92717
PNG
(Phenylboronic acid, 8)
Show SMILES OB(O)c1cc(F)cc(F)c1
Show InChI InChI=1S/C6H5BF2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
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n/an/a 510n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50282567
PNG
(3,4-Dichlorophenyl boronic acid | 3,4-dichloro ben...)
Show SMILES OB(O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C6H5BCl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
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n/an/a 1.10E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92718
PNG
(Phenylboronic acid, 10)
Show SMILES OB(O)c1cccc(Cl)c1
Show InChI InChI=1S/C6H6BClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
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n/an/a 1.40E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26139
PNG
(1-benzothiophen-2-ylboranediol | 1-benzothiophen-2...)
Show SMILES OB(O)c1cc2ccccc2s1
Show InChI InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
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n/an/a 2.30E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92719
PNG
(Phenylboronic acid, 12)
Show SMILES NCCOB(c1ccccc1)c1cccc(COCc2cccc(c2)B(OCCN)c2ccccc2)c1
Show InChI InChI=1S/C30H34B2N2O3/c33-17-19-36-31(27-11-3-1-4-12-27)29-15-7-9-25(21-29)23-35-24-26-10-8-16-30(22-26)32(37-20-18-34)28-13-5-2-6-14-28/h1-16,21-22H,17-20,23-24,33-34H2
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n/an/a 2.60E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92720
PNG
(Phenylboronic acid, 13)
Show SMILES NCCOB(c1ccccc1)c1ccc(COCc2ccc(cc2)B(OCCN)c2ccccc2)cc1
Show InChI InChI=1S/C30H34B2N2O3/c33-19-21-36-31(27-7-3-1-4-8-27)29-15-11-25(12-16-29)23-35-24-26-13-17-30(18-14-26)32(37-22-20-34)28-9-5-2-6-10-28/h1-18H,19-24,33-34H2
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n/an/a 2.70E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92721
PNG
(Phenylboronic acid, 14)
Show SMILES CN(C)CCOB(c1ccccc1)c1cccc(COCc2cccc(c2)B(OCCN(C)C)c2ccccc2)c1
Show InChI InChI=1S/C34H42B2N2O3/c1-37(2)21-23-40-35(31-15-7-5-8-16-31)33-19-11-13-29(25-33)27-39-28-30-14-12-20-34(26-30)36(41-24-22-38(3)4)32-17-9-6-10-18-32/h5-20,25-26H,21-24,27-28H2,1-4H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92722
PNG
(Phenylboronic acid, 15)
Show SMILES OB(O)c1cc(Oc2ccccc2)ccc1I
Show InChI InChI=1S/C12H10BIO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8,15-16H
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n/an/a 3.20E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92723
PNG
(Phenylboronic acid, 16)
Show SMILES COC(=O)c1cc(cc(c1)N(=O)=O)B(O)O
Show InChI InChI=1S/C8H8BNO6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4,12-13H,1H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92724
PNG
(Phenylboronic acid, 17)
Show SMILES CC(=O)c1cccc(c1)B(O)O
Show InChI InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92725
PNG
(Phenylboronic acid, 18)
Show SMILES OB(O)c1ccc(Cl)cc1
Show InChI InChI=1S/C6H6BClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
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n/an/a 4.60E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92726
PNG
(Phenylboronic acid, 19)
Show SMILES Cc1ccc(Br)c(c1)B(O)O
Show InChI InChI=1S/C7H8BBrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3
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n/an/a 6.30E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92727
PNG
(Phenylboronic acid, 20)
Show SMILES OB(O)c1cscc1Br
Show InChI InChI=1S/C4H4BBrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2,7-8H
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n/an/a 1.02E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26140
PNG
(1-benzofuran-2-ylboranediol | 1-benzofuran-2-ylbor...)
Show SMILES OB(O)c1cc2ccccc2o1
Show InChI InChI=1S/C8H7BO3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
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n/an/a 1.35E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26996
PNG
(CHEMBL21485 | PhB(OH)2 | Phenyl-boronic acid | Phe...)
Show SMILES OB(O)c1ccccc1
Show InChI InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
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n/an/a 1.48E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26132
PNG
((4-phenylphenyl)boranediol | Phenylboronic Acid, 1...)
Show SMILES OB(O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C12H11BO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14-15H
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n/an/a 1.69E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92728
PNG
(Phenylboronic acid, 7)
Show SMILES OB(c1ccccc1)c1cccc(COCc2cccc(c2)B(O)c2ccccc2)c1
Show InChI InChI=1S/C26H24B2O3/c29-27(23-11-3-1-4-12-23)25-15-7-9-21(17-25)19-31-20-22-10-8-16-26(18-22)28(30)24-13-5-2-6-14-24/h1-18,29-30H,19-20H2
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n/an/a 3.36E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26137
PNG
((2-phenylphenyl)boranediol | Phenylboronic Acid, 1...)
Show SMILES OB(O)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C12H11BO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,14-15H
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n/an/a>5.00E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170959
PNG
(CHEMBL3805226)
Show SMILES Cc1cc2nc3CN(Cc3cn2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H23F2N5/c1-12-6-21-25-20-11-27(9-13(20)10-28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,10,15-16,19H,3-4,8-9,11,24H2,1H3/t15-,16+,19-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170958
PNG
(CHEMBL3804982)
Show SMILES Cc1cc2nc3CN(Cc3cn2n1)[C@@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H23F2N5/c1-12-6-21-25-20-11-27(9-13(20)10-28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,10,15-16,19H,3-4,8-9,11,24H2,1H3/t15-,16-,19+/m1/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170957
PNG
(CHEMBL3806157)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H23F2N5/c1-12-6-21-25-9-13-10-27(11-20(13)28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,9,15-16,19H,3-4,8,10-11,24H2,1H3/t15-,16+,19-/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170956
PNG
(CHEMBL3805294)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C20H21F2N5O/c1-11-4-19-24-7-12-8-26(9-18(12)27(19)25-11)14-6-17(23)20(28-10-14)15-5-13(21)2-3-16(15)22/h2-5,7,14,17,20H,6,8-10,23H2,1H3/t14-,17+,20-/m1/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170918
PNG
(CHEMBL3806179)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H23F2N5/c1-12-6-21-25-9-13-10-27(11-20(13)28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,9,15-16,19H,3-4,8,10-11,24H2,1H3/t15-,16-,19+/m1/s1
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n/an/a 5.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170919
PNG
(CHEMBL3805966)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C21H22F3N5/c1-11-4-21-26-8-12-9-28(10-20(12)29(21)27-11)13-2-3-14(19(25)5-13)15-6-17(23)18(24)7-16(15)22/h4,6-8,13-14,19H,2-3,5,9-10,25H2,1H3/t13-,14+,19-/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170920
PNG
(CHEMBL3806029)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H20F3N5O/c1-10-2-19-25-6-11-7-27(8-18(11)28(19)26-10)12-3-17(24)20(29-9-12)13-4-15(22)16(23)5-14(13)21/h2,4-6,12,17,20H,3,7-9,24H2,1H3/t12-,17+,20-/m1/s1
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n/an/a 7.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170921
PNG
(CHEMBL3806023)
Show SMILES Cc1nnc2ncc3CN(Cc3n12)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H21F3N6/c1-10-26-27-20-25-7-11-8-28(9-19(11)29(10)20)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170922
PNG
(CHEMBL3805629)
Show SMILES Cc1nc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H21F3N6/c1-10-26-20-25-7-11-8-28(9-19(11)29(20)27-10)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/m0/s1
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n/an/a 450n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170923
PNG
(CHEMBL3806041)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2cnc3nnc(C4CC4)n3c2C1
Show InChI InChI=1S/C22H23F3N6/c23-16-7-18(25)17(24)6-15(16)14-4-3-13(5-19(14)26)30-9-12-8-27-22-29-28-21(11-1-2-11)31(22)20(12)10-30/h6-8,11,13-14,19H,1-5,9-10,26H2/t13-,14+,19-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170924
PNG
(CHEMBL3805346)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2cnc3nc(nn3c2C1)C1CC1
Show InChI InChI=1S/C22H23F3N6/c23-16-7-18(25)17(24)6-15(16)14-4-3-13(5-19(14)26)30-9-12-8-27-22-28-21(11-1-2-11)29-31(22)20(12)10-30/h6-8,11,13-14,19H,1-5,9-10,26H2/t13-,14+,19-/m0/s1
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n/an/a 570n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170925
PNG
(CHEMBL3806026)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)ccc1F)N1Cc2nn3cccnc3c2C1
Show InChI InChI=1S/C20H21F2N5/c21-12-2-5-17(22)15(8-12)14-4-3-13(9-18(14)23)26-10-16-19(11-26)25-27-7-1-6-24-20(16)27/h1-2,5-8,13-14,18H,3-4,9-11,23H2/t13-,14+,18-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170926
PNG
(CHEMBL3806003)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2nn3cccnc3c2C1
Show InChI InChI=1S/C20H20F3N5/c21-15-8-17(23)16(22)7-13(15)12-3-2-11(6-18(12)24)27-9-14-19(10-27)26-28-5-1-4-25-20(14)28/h1,4-5,7-8,11-12,18H,2-3,6,9-10,24H2/t11-,12+,18-/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170927
PNG
(CHEMBL3806216)
Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)ccc1F)N1Cc2nn3cccnc3c2C1
Show InChI InChI=1S/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/m1/s1
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n/an/a 6.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170928
PNG
(CHEMBL3806239)
Show SMILES Cc1ccn2nc3CN(Cc3c2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C21H22F3N5/c1-11-4-5-29-21(26-11)15-9-28(10-20(15)27-29)12-2-3-13(19(25)6-12)14-7-17(23)18(24)8-16(14)22/h4-5,7-8,12-13,19H,2-3,6,9-10,25H2,1H3/t12-,13+,19-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170929
PNG
(CHEMBL3805751)
Show SMILES Cc1ccn2nc3CN(Cc3c2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H20F3N5O/c1-10-2-3-28-20(25-10)13-7-27(8-18(13)26-28)11-4-17(24)19(29-9-11)12-5-15(22)16(23)6-14(12)21/h2-3,5-6,11,17,19H,4,7-9,24H2,1H3/t11-,17+,19-/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170930
PNG
(CHEMBL3805400)
Show SMILES Cc1ccn2nc3CN(Cc3c2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C20H21F2N5O/c1-11-4-5-27-20(24-11)15-8-26(9-18(15)25-27)13-7-17(23)19(28-10-13)14-6-12(21)2-3-16(14)22/h2-6,13,17,19H,7-10,23H2,1H3/t13-,17+,19-/m1/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170931
PNG
(CHEMBL3805871)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2nn3ccc(nc3c2C1)C(F)(F)F
Show InChI InChI=1S/C21H19F6N5/c22-14-7-16(24)15(23)6-12(14)11-2-1-10(5-17(11)28)31-8-13-18(9-31)30-32-4-3-19(21(25,26)27)29-20(13)32/h3-4,6-7,10-11,17H,1-2,5,8-9,28H2/t10-,11+,17-/m0/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
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