Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 6781   

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
Acetylcholinesterase (Homo sapiens (Human))	BDBM152509 ((4-Bromo-2,5-dihydroxyphenyl)(4-hydroxyphenyl)meth...) Show SMILES Oc1ccc(cc1)C(=O)c1cc(O)c(Br)cc1O Show InChI InChI=1S/C13H9BrO4/c14-10-6-11(16)9(5-12(10)17)13(18)7-1-3-8(15)4-2-7/h1-6,15-17H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.78	n/a	4.58	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM152510 ((4-Bromo-2,5-dihydroxyphenyl)(phenyl)methanone (23...) Show SMILES Oc1cc(C(=O)c2ccccc2)c(O)cc1Br Show InChI InChI=1S/C13H9BrO3/c14-10-7-11(15)9(6-12(10)16)13(17)8-4-2-1-3-5-8/h1-7,15-16H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.24	n/a	4.88	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM152500 ((2-bromo-4-methoxyphenyl)(3,4-dimethoxyphenyl)meth...) Show SMILES COc1ccc(C(=O)c2ccc(OC)c(OC)c2)c(Br)c1 Show InChI InChI=1S/C16H15BrO4/c1-19-11-5-6-12(13(17)9-11)16(18)10-4-7-14(20-2)15(8-10)21-3/h4-9H,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.53	n/a	4.41	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM152506 ((5-bromo-2,4-dimethoxyphenyl)(4-methoxyphenyl)meth...) Show SMILES COc1ccc(cc1)C(=O)c1cc(Br)c(OC)cc1OC Show InChI InChI=1S/C16H15BrO4/c1-19-11-6-4-10(5-7-11)16(18)12-8-13(17)15(21-3)9-14(12)20-2/h4-9H,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.65	n/a	4.05	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM152508 ((2-Bromo-4-hydroxyphenyl)(2,3-dihydroxyphenyl)meth...) Show SMILES Oc1ccc(C(=O)c2cccc(O)c2O)c(Br)c1 Show InChI InChI=1S/C13H9BrO4/c14-10-6-7(15)4-5-8(10)12(17)9-2-1-3-11(16)13(9)18/h1-6,15-16,18H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.75	n/a	4.84	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM152503 ((4-Bromo-2,5-dimethoxyphenyl)(4-methoxyphenyl)meth...) Show SMILES COc1ccc(cc1)C(=O)c1cc(OC)c(Br)cc1OC Show InChI InChI=1S/C16H15BrO4/c1-19-11-6-4-10(5-7-11)16(18)12-8-15(21-3)13(17)9-14(12)20-2/h4-9H,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.77	n/a	4.22	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM152507 ((2-bromo-4-hydroxyphenyl)(3,4-dihydroxyphenyl)meth...) Show SMILES Oc1ccc(C(=O)c2ccc(O)c(O)c2)c(Br)c1 Show InChI InChI=1S/C13H9BrO4/c14-10-6-8(15)2-3-9(10)13(18)7-1-4-11(16)12(17)5-7/h1-6,15-17H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.06	n/a	4.71	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM152502 (2-bromo-1,4-dimethoxybenzene (14)) Show SMILES COc1ccc(OC)c(Br)c1 Show InChI InChI=1S/C8H9BrO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	4.25	n/a	7.21	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM152501 ((2-Bromo-4-methoxyphenyl)(2,3-dimethoxyphenyl)meth...) Show SMILES COc1ccc(C(=O)c2cccc(OC)c2OC)c(Br)c1 Show InChI InChI=1S/C16H15BrO4/c1-19-10-7-8-11(13(17)9-10)15(18)12-5-4-6-14(20-2)16(12)21-3/h4-9H,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.34	n/a	4.20	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM152504 ((4-Bromo-2,5-dimethoxyphenyl)(phenyl)methanone (16...) Show SMILES COc1cc(C(=O)c2ccccc2)c(OC)cc1Br Show InChI InChI=1S/C15H13BrO3/c1-18-13-9-12(16)14(19-2)8-11(13)15(17)10-6-4-3-5-7-10/h3-9H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.28	n/a	4.68	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM152511 ((5-Bromo-2,4-dihydroxyphenyl)(4-hydroxyphenyl)meth...) Show SMILES Oc1ccc(cc1)C(=O)c1cc(Br)c(O)cc1O Show InChI InChI=1S/C13H9BrO4/c14-10-5-9(11(16)6-12(10)17)13(18)7-1-3-8(15)4-2-7/h1-6,15-17H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.72	n/a	4.81	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM152505 ((2,4-dimethoxyphenyl)(4-methoxyphenyl)methanone (1...) Show SMILES COc1ccc(cc1)C(=O)c1ccc(OC)cc1OC Show InChI InChI=1S/C16H16O4/c1-18-12-6-4-11(5-7-12)16(17)14-9-8-13(19-2)10-15(14)20-3/h4-10H,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	5.88	n/a	5.25	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	7.64	n/a	7.53	n/a	n/a	n/a	n/a	8.0	n/a
Ataturk University					Assay Description AChI and 5,5'-dithio-bis(2-nitro-benzoic)acid (DTNB) were used as substrate for this enzymatic reaction. To this end, 100 µL of Tris/HCl buffer (...				Bioorg Chem 60: 49-57 (2015) Article DOI: 10.1016/j.bioorg.2015.04.006 BindingDB Entry DOI: 10.7270/Q2930RW6
					More data for this Ligand-Target Pair				3D Structure (crystal)