Compile Data Set for Download or QSAR

Found 48 hits Enz. Inhib. hit(s) with Target = 'Acyl-protein thioesterase 2'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM207992 (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 GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 Structure (crystal)
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM207992 (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 GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Acyl-protein thioesterase 2 (APT2 P86Q) (Homo sapiens (Human))	BDBM207992 (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	PC cid PC sid PDB UniChem	PDB Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 Structure (crystal)
Acyl-protein thioesterase 2 (APT2 M178L) (Homo sapiens (Human))	BDBM207992 (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	PC cid PC sid PDB UniChem	PDB Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 Structure (crystal)
Acyl-protein thioesterase 2 (APT2 L78I/A85S/P86Q/H152R/R153A/A154S) (Homo sapiens (Human))	BDBM207991 (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)	PDB GoogleScholar	Purchase PC cid PC sid PDB UniChem	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 (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	PC cid PC sid PDB UniChem	PDB Article PubMed	660	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 Structure (crystal)
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM50212216 (CHEMBL3944678) Show SMILES O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCn1cc(COc2ccc(cc2)N2CCN(CC2)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)nn1 Show InChI InChI=1/C43H54N8O9S3/c52-39(8-4-2-6-36-40-35(28-61-36)45-43(54)46-40)44-13-19-57-21-23-59-24-22-58-20-18-51-26-31(47-48-51)27-60-33-11-9-32(10-12-33)49-14-16-50(17-15-49)42(53)37-25-30-29-63(55,56)38-7-3-1-5-34(38)41(30)62-37/h1,3,5,7,9-12,25-26,35-36,40H,2,4,6,8,13-24,27-29H2,(H,44,52)(H2,45,46,54)/t35-,36-,40-/s2	PDB KEGG UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 2 (APT2 L78I/A85S/P86Q) (Homo sapiens (Human))	BDBM207991 (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)	PDB GoogleScholar	Purchase PC cid PC sid PDB UniChem	Article PubMed	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 (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)	PDB GoogleScholar	Purchase PC cid PC sid PDB UniChem	Article PubMed	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 (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)	PDB GoogleScholar	Purchase PC cid PC sid PDB UniChem	Article PubMed	6.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 (Homo sapiens (Human))	BDBM50212218 (CHEMBL3974081) Show SMILES [N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 Show InChI InChI=1/C18H32N6O5S/c19-24-21-6-8-28-10-12-29-11-9-27-7-5-20-16(25)4-2-1-3-15-17-14(13-30-15)22-18(26)23-17/h14-15,17H,1-13H2,(H,20,25)(H2,22,23,26)/t14-,15-,17-/s2	PDB KEGG UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 2 (APT2 L78I) (Homo sapiens (Human))	BDBM207992 (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	PC cid PC sid PDB UniChem	PDB Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 Structure (crystal)
Acyl-protein thioesterase 2 (APT2 H152R) (Homo sapiens (Human))	BDBM207991 (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)	PDB GoogleScholar	Purchase PC cid PC sid PDB UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 P86Q) (Homo sapiens (Human))	BDBM207991 (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)	PDB GoogleScholar	Purchase PC cid PC sid PDB UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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))	BDBM207991 (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)	PDB GoogleScholar	Purchase PC cid PC sid PDB UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 (Homo sapiens (Human))	BDBM207991 (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)	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid PDB UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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))	BDBM207992 (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	PC cid PC sid PDB UniChem	PDB Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 Structure (crystal)
Acyl-protein thioesterase 2 (APT2 L78I/A85S/P86Q) (Homo sapiens (Human))	BDBM207992 (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	PC cid PC sid PDB UniChem	PDB Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 Structure (crystal)
Acyl-protein thioesterase 2 (APT2 L78I/A85S/P86Q/H152R/R153A/A154S) (Homo sapiens (Human))	BDBM207992 (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	PC cid PC sid PDB UniChem	PDB Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/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 Structure (crystal)
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM50212217 (CHEMBL3917640) Show SMILES O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCn1cc(COc2ccccc2N2CCN(CC2)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)nn1 Show InChI InChI=1/C43H54N8O9S3/c52-39(12-6-4-10-36-40-33(28-61-36)45-43(54)46-40)44-13-19-57-21-23-59-24-22-58-20-18-51-26-31(47-48-51)27-60-35-9-3-2-8-34(35)49-14-16-50(17-15-49)42(53)37-25-30-29-63(55,56)38-11-5-1-7-32(38)41(30)62-37/h1-3,5,7-9,11,25-26,33,36,40H,4,6,10,12-24,27-29H2,(H,44,52)(H2,45,46,54)/t33-,36-,40-/s2	PDB KEGG UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM50282567 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	138	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM92722 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	238	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM92718 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	418	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM26139 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	529	n/a	n/a	n/a	n/a	n/a	n/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 2 (APT2 S122A) (Homo sapiens (Human))	BDBM207992 (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	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.00E+3	160	n/a	n/a	n/a	n/a	25
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 Structure (crystal)
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM207992 (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 GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM207992 (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 GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.10E+3	240	n/a	n/a	n/a	n/a	25
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 Structure (crystal)
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM92719 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM92721 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM92717 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.97E+3	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM92727 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.98E+3	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM92726 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.16E+3	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM92724 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.87E+3	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM92723 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.95E+3	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM26132 ((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	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.55E+3	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM92720 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM92725 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.18E+3	n/a	n/a	n/a	n/a	n/a	n/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 2 (APT2 S122A) (Homo sapiens (Human))	BDBM207994 (ML349-sulfoxide) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)c3ccccc3-c2s1 Show InChI InChI=1/C23H22N2O3S2/c1-28-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-30(27)21-5-3-2-4-19(21)22(16)29-20/h2-9,14H,10-13,15H2,1H3	PDB GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.10E+3	2.60E+3	n/a	n/a	n/a	n/a	25
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
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM50212216 (CHEMBL3944678) Show SMILES O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCn1cc(COc2ccc(cc2)N2CCN(CC2)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)nn1 Show InChI InChI=1/C43H54N8O9S3/c52-39(8-4-2-6-36-40-35(28-61-36)45-43(54)46-40)44-13-19-57-21-23-59-24-22-58-20-18-51-26-31(47-48-51)27-60-33-11-9-32(10-12-33)49-14-16-50(17-15-49)42(53)37-25-30-29-63(55,56)38-7-3-1-5-34(38)41(30)62-37/h1,3,5,7,9-12,25-26,35-36,40H,2,4,6,8,13-24,27-29H2,(H,44,52)(H2,45,46,54)/t35-,36-,40-/s2	PDB KEGG UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM26140 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.13E+4	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM207994 (ML349-sulfoxide) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)c3ccccc3-c2s1 Show InChI InChI=1/C23H22N2O3S2/c1-28-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-30(27)21-5-3-2-4-19(21)22(16)29-20/h2-9,14H,10-13,15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+4	5.20E+3	n/a	n/a	n/a	n/a	25
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
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM26996 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.51E+4	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM92728 (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	PDB KEGG UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.15E+4	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM26137 ((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	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 2 (Homo sapiens (Human))	BDBM207995 (ML349-thioether) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CSc3ccccc3-c2s1 Show InChI InChI=1S/C23H22N2O2S2/c1-27-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)21-14-16-15-28-20-5-3-2-4-19(20)22(16)29-21/h2-9,14H,10-13,15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	>1.00E+4	n/a	n/a	n/a	n/a	25
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
Acyl-protein thioesterase 2 (APT2 S122A) (Homo sapiens (Human))	BDBM207995 (ML349-thioether) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CSc3ccccc3-c2s1 Show InChI InChI=1S/C23H22N2O2S2/c1-27-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)21-14-16-15-28-20-5-3-2-4-19(20)22(16)29-21/h2-9,14H,10-13,15H2,1H3	PDB GoogleScholar	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	>1.00E+4	n/a	n/a	n/a	n/a	25
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
Acyl-protein thioesterase 2 (APT2 S122A) (Homo sapiens (Human))	BDBM207993 (ML349-FL) Show SMILES OC(=O)c1ccc(cc1C1C2C=CC(=O)C=C2Oc2cc(O)ccc12)C(=O)NCCOCCOCCOCCn1cc(COc2ccc(cc2)N2CCN(CC2)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)nn1 Show InChI InChI=1/C54H52N6O13S2/c61-38-8-13-42-46(29-38)73-47-30-39(62)9-14-43(47)50(42)45-27-34(5-12-41(45)54(65)66)52(63)55-15-21-69-23-25-71-26-24-70-22-20-60-31-36(56-57-60)32-72-40-10-6-37(7-11-40)58-16-18-59(19-17-58)53(64)48-28-35-33-75(67,68)49-4-2-1-3-44(49)51(35)74-48/h1-14,27-31,42,50,62H,15-26,32-33H2,(H,55,63)(H,65,66)	PDB GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	770	n/a	n/a	n/a	n/a	25
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
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM207993 (ML349-FL) Show SMILES OC(=O)c1ccc(cc1C1C2C=CC(=O)C=C2Oc2cc(O)ccc12)C(=O)NCCOCCOCCOCCn1cc(COc2ccc(cc2)N2CCN(CC2)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)nn1 Show InChI InChI=1/C54H52N6O13S2/c61-38-8-13-42-46(29-38)73-47-30-39(62)9-14-43(47)50(42)45-27-34(5-12-41(45)54(65)66)52(63)55-15-21-69-23-25-71-26-24-70-22-20-60-31-36(56-57-60)32-72-40-10-6-37(7-11-40)58-16-18-59(19-17-58)53(64)48-28-35-33-75(67,68)49-4-2-1-3-44(49)51(35)74-48/h1-14,27-31,42,50,62H,15-26,32-33H2,(H,55,63)(H,65,66)	PDB KEGG UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.02E+3	n/a	n/a	n/a	n/a	25
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