Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 7987   

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
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM227587 (3-fluoro-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino...) Show SMILES Fc1cccc(c1)C(=O)NCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C24H26FN3O/c25-18-9-7-8-17(16-18)24(29)27-15-6-5-14-26-23-19-10-1-3-12-21(19)28-22-13-4-2-11-20(22)23/h1,3,7-10,12,16H,2,4-6,11,13-15H2,(H,26,28)(H,27,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.02	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM227584 (2-Fluoro-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino...) Show SMILES Fc1ccccc1C(=O)NCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C24H26FN3O/c25-20-12-4-1-9-17(20)24(29)27-16-8-7-15-26-23-18-10-2-5-13-21(18)28-22-14-6-3-11-19(22)23/h1-2,4-5,9-10,12-13H,3,6-8,11,14-16H2,(H,26,28)(H,27,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.39	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM227586 (3-Fluoro-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino...) Show SMILES Fc1cccc(c1)C(=O)NCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C23H24FN3O/c24-17-8-5-7-16(15-17)23(28)26-14-6-13-25-22-18-9-1-3-11-20(18)27-21-12-4-2-10-19(21)22/h1,3,5,7-9,11,15H,2,4,6,10,12-14H2,(H,25,27)(H,26,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.79	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM227585 (3-Fluoro-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino...) Show SMILES Fc1cccc(c1)C(=O)NCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C22H22FN3O/c23-16-7-5-6-15(14-16)22(27)25-13-12-24-21-17-8-1-3-10-19(17)26-20-11-4-2-9-18(20)21/h1,3,5-8,10,14H,2,4,9,11-13H2,(H,24,26)(H,25,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.76	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM227583 (2-Fluoro-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino...) Show SMILES Fc1ccccc1C(=O)NCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C23H24FN3O/c24-19-11-4-1-8-16(19)23(28)26-15-7-14-25-22-17-9-2-5-12-20(17)27-21-13-6-3-10-18(21)22/h1-2,4-5,8-9,11-12H,3,6-7,10,13-15H2,(H,25,27)(H,26,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	19.6	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM227584 (2-Fluoro-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino...) Show SMILES Fc1ccccc1C(=O)NCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C24H26FN3O/c25-20-12-4-1-9-17(20)24(29)27-16-8-7-15-26-23-18-10-2-5-13-21(18)28-22-14-6-3-11-19(22)23/h1-2,4-5,9-10,12-13H,3,6-8,11,14-16H2,(H,26,28)(H,27,29)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41.4	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	80.8	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM227587 (3-fluoro-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino...) Show SMILES Fc1cccc(c1)C(=O)NCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C24H26FN3O/c25-18-9-7-8-17(16-18)24(29)27-15-6-5-14-26-23-19-10-1-3-12-21(19)28-22-13-4-2-11-20(22)23/h1,3,7-10,12,16H,2,4-6,11,13-15H2,(H,26,28)(H,27,29)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	97.6	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM227583 (2-Fluoro-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino...) Show SMILES Fc1ccccc1C(=O)NCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C23H24FN3O/c24-19-11-4-1-8-16(19)23(28)26-15-7-14-25-22-17-9-2-5-12-20(17)27-21-13-6-3-10-18(21)22/h1-2,4-5,8-9,11-12H,3,6-7,10,13-15H2,(H,25,27)(H,26,28)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	141	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM227582 (2-Fluoro-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino...) Show SMILES Fc1ccccc1C(=O)NCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C22H22FN3O/c23-18-10-4-1-7-15(18)22(27)25-14-13-24-21-16-8-2-5-11-19(16)26-20-12-6-3-9-17(20)21/h1-2,4-5,7-8,10-11H,3,6,9,12-14H2,(H,24,26)(H,25,27)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	198	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM227586 (3-Fluoro-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino...) Show SMILES Fc1cccc(c1)C(=O)NCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C23H24FN3O/c24-17-8-5-7-16(15-17)23(28)26-14-6-13-25-22-18-9-1-3-11-20(18)27-21-12-4-2-10-19(21)22/h1,3,5,7-9,11,15H,2,4,6,10,12-14H2,(H,25,27)(H,26,28)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	515	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM227582 (2-Fluoro-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino...) Show SMILES Fc1ccccc1C(=O)NCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C22H22FN3O/c23-18-10-4-1-7-15(18)22(27)25-14-13-24-21-16-8-2-5-11-19(16)26-20-12-6-3-9-17(20)21/h1-2,4-5,7-8,10-11H,3,6,9,12-14H2,(H,24,26)(H,25,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.19E+3	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM227585 (3-Fluoro-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino...) Show SMILES Fc1cccc(c1)C(=O)NCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C22H22FN3O/c23-16-7-5-6-15(14-16)22(27)25-13-12-24-21-17-8-1-3-10-19(17)26-20-11-4-2-9-18(20)21/h1,3,5-8,10,14H,2,4,9,11-13H2,(H,24,26)(H,25,27)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	7.4	25
Medical University of Lodz					Assay Description The test was run as described in the following procedure: stock solution of the test compounds was diluted in phosphate buffer pH 7.4 to give final c...				Bioorg Chem 72: 315-322 (2017) Article DOI: 10.1016/j.bioorg.2017.05.003 BindingDB Entry DOI: 10.7270/Q2RX99ZF
					More data for this Ligand-Target Pair