Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50039605   

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))	BDBM50380808 (CHEMBL2018162) Show SMILES CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C[C@H]1C2C(=O)OC)c1ccc2c3CCN4C[C@H]5C[C@H](CC)[C@H]4[C@](C5)(C(=O)OC)c3[nH]c2c1 |r,TLB:46:40:35.36:33.32,37:36:41.40:33.32,THB:42:40:35.36:33.32,31:32:35.36:41.40| Show InChI InChI=1S/C42H52N4O4/c1-6-24-16-23-20-42(41(48)50-5)38-29(14-15-46(21-23)39(24)42)28-13-12-26(17-34(28)44-38)31-18-30-25(7-2)22-45(3)35(36(30)40(47)49-4)19-32-27-10-8-9-11-33(27)43-37(31)32/h8-13,17,23-25,30-31,35-36,39,43-44H,6-7,14-16,18-22H2,1-5H3/t23-,24-,25+,30+,31+,35-,36?,39-,42+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of AChE by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50380807 (CHEMBL376478) Show SMILES CC[C@@H]1CN(C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C[C@H]1C2C(=O)OC)c1ccc2c3CCN4C[C@@H]5C[C@H](CC)[C@H]4[C@@H](C5)c3[nH]c2c1 |r,TLB:43:42:39:41.34.33,28:29:39:41.34.33| Show InChI InChI=1S/C40H50N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h7-12,17,22-24,29-30,32,35-36,39,41-42H,5-6,13-16,18-21H2,1-4H3/t22-,23+,24-,29-,30+,32+,35-,36?,39+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	227	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of AChE by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	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	DrugBank PDB Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50380806 (CHEMBL2018161) Show SMILES COc1ccc2[n+](Cc3ccccc3)cccc2c1 Show InChI InChI=1S/C17H16NO/c1-19-16-9-10-17-15(12-16)8-5-11-18(17)13-14-6-3-2-4-7-14/h2-12H,13H2,1H3/q+1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.46E+3	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50029799 (7-Methoxy-1-methyl-2,9-dihydro-1H-beta-carboline |...) Show SMILES COc1ccc2c3CCN=C(C)c3[nH]c2c1 |t:9| Show InChI InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50380806 (CHEMBL2018161) Show SMILES COc1ccc2[n+](Cc3ccccc3)cccc2c1 Show InChI InChI=1S/C17H16NO/c1-19-16-9-10-17-15(12-16)8-5-11-18(17)13-14-6-3-2-4-7-14/h2-12H,13H2,1H3/q+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50380805 (CHEMBL2018160) Show SMILES COc1ccc2[n+](C)cccc2c1 Show InChI InChI=1S/C11H12NO/c1-12-7-3-4-9-8-10(13-2)5-6-11(9)12/h3-8H,1-2H3/q+1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.67E+3	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50047009 (1-Methyl-9H-beta-carbolin-7-ol | 1-Methyl-9H-beta-...) Show SMILES Cc1nccc2c3ccc(O)cc3[nH]c12 Show InChI InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50132101 (1-Methyl-4,9-dihydro-3H-beta-carbolin-7-ol | CHEMB...) Show SMILES CC1=NCCc2c1[nH]c1cc(O)ccc21 |t:1| Show InChI InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50013786 (1-Methyl-9H-beta-carboline | 1-Methyl-9H-beta-carb...) Show SMILES Cc1nccc2c3ccccc3[nH]c12 Show InChI InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM100152 (7-methoxy-1-methyl-9H-beta-carboline;hydrochloride...) Show SMILES COc1ccc2c(c1)[nH]c1c(C)nccc21 Show InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.29E+4	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50029799 (7-Methoxy-1-methyl-2,9-dihydro-1H-beta-carboline |...) Show SMILES COc1ccc2c3CCN=C(C)c3[nH]c2c1 |t:9| Show InChI InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.37E+4	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50380805 (CHEMBL2018160) Show SMILES COc1ccc2[n+](C)cccc2c1 Show InChI InChI=1S/C11H12NO/c1-12-7-3-4-9-8-10(13-2)5-6-11(9)12/h3-8H,1-2H3/q+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.97E+4	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50130262 (2,3,4,9-Tetrahydro-1H-beta-carboline | CHEMBL26923...) Show SMILES C1Cc2c(CN1)[nH]c1ccccc21 Show InChI InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.71E+4	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50136492 (6-Methoxy-2,3,4,9-tetrahydro-1H-beta-carboline | 6...) Show SMILES COc1ccc2[nH]c3CNCCc3c2c1 Show InChI InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.27E+5	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
					More data for this Ligand-Target Pair