Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50032855   

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
Cholinesterase (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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
Université de Franche-Comté Curated by ChEMBL					Assay Description Inhibition of horse serum BChE after 15 mins by Ellman's method				Eur J Med Chem 46: 1-10 (2010) Article DOI: 10.1016/j.ejmech.2010.08.054 BindingDB Entry DOI: 10.7270/Q2NZ87X6
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	27	n/a	n/a	n/a	n/a	n/a	n/a
Université de Franche-Comté Curated by ChEMBL					Assay Description Inhibition of electric eel AChE after 15 mins by Ellman's method				Eur J Med Chem 46: 1-10 (2010) Article DOI: 10.1016/j.ejmech.2010.08.054 BindingDB Entry DOI: 10.7270/Q2NZ87X6
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50335636 (CHEMBL1651811 | N-[2-({2-[(2-Aminoethyl)amino]ethy...) Show SMILES Cn1c2ccccc2c(O)c(C(=O)NCCNCCNCCN)c1=O Show InChI InChI=1S/C17H25N5O3/c1-22-13-5-3-2-4-12(13)15(23)14(17(22)25)16(24)21-11-10-20-9-8-19-7-6-18/h2-5,19-20,23H,6-11,18H2,1H3,(H,21,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université de Franche-Comté Curated by ChEMBL					Assay Description Inhibition of horse serum BChE after 15 mins by Ellman's method				Eur J Med Chem 46: 1-10 (2010) Article DOI: 10.1016/j.ejmech.2010.08.054 BindingDB Entry DOI: 10.7270/Q2NZ87X6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50335633 (CHEMBL1651814 | rac-3-Ethyl-4-methyl-7-nitro-6,10b...) Show SMILES CCN1C(=O)NC2C(C(=O)Nc3c2cccc3[N+]([O-])=O)=C1C |c:21| Show InChI InChI=1S/C14H14N4O4/c1-3-17-7(2)10-12(16-14(17)20)8-5-4-6-9(18(21)22)11(8)15-13(10)19/h4-6,12H,3H2,1-2H3,(H,15,19)(H,16,20)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université de Franche-Comté Curated by ChEMBL					Assay Description Inhibition of electric eel AChE after 15 mins by Ellman's method				Eur J Med Chem 46: 1-10 (2010) Article DOI: 10.1016/j.ejmech.2010.08.054 BindingDB Entry DOI: 10.7270/Q2NZ87X6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50335634 (CHEMBL1651813 | rac-3,4-Dimethyl-7-nitro-6,10b-dih...) Show SMILES CN1C(=O)NC2C(C(=O)Nc3c2cccc3[N+]([O-])=O)=C1C |c:20| Show InChI InChI=1S/C13H12N4O4/c1-6-9-11(15-13(19)16(6)2)7-4-3-5-8(17(20)21)10(7)14-12(9)18/h3-5,11H,1-2H3,(H,14,18)(H,15,19)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université de Franche-Comté Curated by ChEMBL					Assay Description Inhibition of electric eel AChE after 15 mins by Ellman's method				Eur J Med Chem 46: 1-10 (2010) Article DOI: 10.1016/j.ejmech.2010.08.054 BindingDB Entry DOI: 10.7270/Q2NZ87X6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50335635 (5-Chloro-N'-[(E)-(2,4-dihydroxyphenyl)methylidene]...) Show SMILES Oc1ccc(\C=N\NC(=O)c2c(O)c3c(Cl)cccc3[nH]c2=O)c(O)c1 Show InChI InChI=1S/C17H12ClN3O5/c18-10-2-1-3-11-13(10)15(24)14(16(25)20-11)17(26)21-19-7-8-4-5-9(22)6-12(8)23/h1-7,22-23H,(H,21,26)(H2,20,24,25)/b19-7+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université de Franche-Comté Curated by ChEMBL					Assay Description Inhibition of electric eel AChE after 15 mins by Ellman's method				Eur J Med Chem 46: 1-10 (2010) Article DOI: 10.1016/j.ejmech.2010.08.054 BindingDB Entry DOI: 10.7270/Q2NZ87X6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50335637 (CHEMBL1651810 | N-[2-({2-[(2-Aminoethyl)amino]ethy...) Show SMILES NCCNCCNCCNC(=O)c1c(O)c2ccccc2[nH]c1=O Show InChI InChI=1S/C16H23N5O3/c17-5-6-18-7-8-19-9-10-20-15(23)13-14(22)11-3-1-2-4-12(11)21-16(13)24/h1-4,18-19H,5-10,17H2,(H,20,23)(H2,21,22,24)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université de Franche-Comté Curated by ChEMBL					Assay Description Inhibition of electric eel AChE after 15 mins by Ellman's method				Eur J Med Chem 46: 1-10 (2010) Article DOI: 10.1016/j.ejmech.2010.08.054 BindingDB Entry DOI: 10.7270/Q2NZ87X6
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50335637 (CHEMBL1651810 | N-[2-({2-[(2-Aminoethyl)amino]ethy...) Show SMILES NCCNCCNCCNC(=O)c1c(O)c2ccccc2[nH]c1=O Show InChI InChI=1S/C16H23N5O3/c17-5-6-18-7-8-19-9-10-20-15(23)13-14(22)11-3-1-2-4-12(11)21-16(13)24/h1-4,18-19H,5-10,17H2,(H,20,23)(H2,21,22,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université de Franche-Comté Curated by ChEMBL					Assay Description Inhibition of horse serum BChE after 15 mins by Ellman's method				Eur J Med Chem 46: 1-10 (2010) Article DOI: 10.1016/j.ejmech.2010.08.054 BindingDB Entry DOI: 10.7270/Q2NZ87X6
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50335634 (CHEMBL1651813 | rac-3,4-Dimethyl-7-nitro-6,10b-dih...) Show SMILES CN1C(=O)NC2C(C(=O)Nc3c2cccc3[N+]([O-])=O)=C1C |c:20| Show InChI InChI=1S/C13H12N4O4/c1-6-9-11(15-13(19)16(6)2)7-4-3-5-8(17(20)21)10(7)14-12(9)18/h3-5,11H,1-2H3,(H,14,18)(H,15,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université de Franche-Comté Curated by ChEMBL					Assay Description Inhibition of horse serum BChE after 15 mins by Ellman's method				Eur J Med Chem 46: 1-10 (2010) Article DOI: 10.1016/j.ejmech.2010.08.054 BindingDB Entry DOI: 10.7270/Q2NZ87X6
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50335633 (CHEMBL1651814 | rac-3-Ethyl-4-methyl-7-nitro-6,10b...) Show SMILES CCN1C(=O)NC2C(C(=O)Nc3c2cccc3[N+]([O-])=O)=C1C |c:21| Show InChI InChI=1S/C14H14N4O4/c1-3-17-7(2)10-12(16-14(17)20)8-5-4-6-9(18(21)22)11(8)15-13(10)19/h4-6,12H,3H2,1-2H3,(H,15,19)(H,16,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université de Franche-Comté Curated by ChEMBL					Assay Description Inhibition of horse serum BChE after 15 mins by Ellman's method				Eur J Med Chem 46: 1-10 (2010) Article DOI: 10.1016/j.ejmech.2010.08.054 BindingDB Entry DOI: 10.7270/Q2NZ87X6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50335636 (CHEMBL1651811 | N-[2-({2-[(2-Aminoethyl)amino]ethy...) Show SMILES Cn1c2ccccc2c(O)c(C(=O)NCCNCCNCCN)c1=O Show InChI InChI=1S/C17H25N5O3/c1-22-13-5-3-2-4-12(13)15(23)14(17(22)25)16(24)21-11-10-20-9-8-19-7-6-18/h2-5,19-20,23H,6-11,18H2,1H3,(H,21,24)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université de Franche-Comté Curated by ChEMBL					Assay Description Inhibition of electric eel AChE after 15 mins by Ellman's method				Eur J Med Chem 46: 1-10 (2010) Article DOI: 10.1016/j.ejmech.2010.08.054 BindingDB Entry DOI: 10.7270/Q2NZ87X6
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50335635 (5-Chloro-N'-[(E)-(2,4-dihydroxyphenyl)methylidene]...) Show SMILES Oc1ccc(\C=N\NC(=O)c2c(O)c3c(Cl)cccc3[nH]c2=O)c(O)c1 Show InChI InChI=1S/C17H12ClN3O5/c18-10-2-1-3-11-13(10)15(24)14(16(25)20-11)17(26)21-19-7-8-4-5-9(22)6-12(8)23/h1-7,22-23H,(H,21,26)(H2,20,24,25)/b19-7+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université de Franche-Comté Curated by ChEMBL					Assay Description Inhibition of horse serum BChE after 15 mins by Ellman's method				Eur J Med Chem 46: 1-10 (2010) Article DOI: 10.1016/j.ejmech.2010.08.054 BindingDB Entry DOI: 10.7270/Q2NZ87X6
					More data for this Ligand-Target Pair