Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50015588   

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))	BDBM50157911 (13a-hydroxy-10-(4-methoxyphenyl)-5,5,5a,7a,13b-pen...) Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)[C@](C)(CCC(=O)OC4(C)C)[C@]3(O)Cc2c(=O)o1 Show InChI InChI=1S/C27H32O8/c1-23(2)26(30)13-12-25(4)27(31,24(26,3)11-10-21(28)35-23)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26-,27+/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	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Binding affinity for Acetylcholinesterase				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					More data for this Ligand-Target Pair
Cholinesterase (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 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	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Inhibitory concentration against Butyrylcholinesterase activity				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50157914 (4a,12a-dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-te...) Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@]4(O)C(C)(C)C(=O)CC[C@]4(C)[C@]3(O)Cc2c(=O)o1 Show InChI InChI=1S/C27H32O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26-,27+/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	60	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Inhibitory concentration against Acetylcholinesterase activity				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50157915 (4a,12a-dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-te...) Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@]4(O)C(C)(C)C(=O)C=C[C@]4(C)[C@]3(O)Cc2c(=O)o1 |c:24| Show InChI InChI=1S/C27H30O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-11,14,30-31H,12-13,15H2,1-5H3/t24-,25+,26-,27+/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	90	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Inhibitory concentration against Acetylcholinesterase activity				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					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	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Inhibitory concentration against Acetylcholinesterase activity				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50157912 (13-hydroxy-16-methoxy-8-(4-methoxyphenyl)-4,14,19,...) Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@]45OC(=O)[C@](OC)(C(=O)[C@]4(C)[C@]3(O)Cc2c(=O)o1)C5(C)C |THB:19:18:34:25.23| Show InChI InChI=1S/C28H30O9/c1-23(2)27-12-11-24(3)26(32,25(27,4)21(30)28(23,34-6)22(31)37-27)14-17-19(36-24)13-18(35-20(17)29)15-7-9-16(33-5)10-8-15/h7-10,13,32H,11-12,14H2,1-6H3/t24-,25-,26+,27-,28-/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	230	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Inhibitory concentration against Acetylcholinesterase activity				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50157913 (4a,12a-dihydroxy-3-methoxy-4,4,6a,12b-tetramethyl-...) Show SMILES COC1=CC(=O)[C@@]2(C)[C@](O)(CC[C@@]3(C)Oc4cc(oc(=O)c4C[C@@]23O)-c2cc(OC)c(OC)c(OC)c2)C1(C)C |t:2| Show InChI InChI=1S/C30H36O10/c1-26(2)23(37-7)14-22(31)28(4)29(26,33)10-9-27(3)30(28,34)15-17-19(40-27)13-18(39-25(17)32)16-11-20(35-5)24(38-8)21(12-16)36-6/h11-14,33-34H,9-10,15H2,1-8H3/t27-,28+,29+,30+/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	420	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Inhibitory concentration against Acetylcholinesterase activity				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50157911 (13a-hydroxy-10-(4-methoxyphenyl)-5,5,5a,7a,13b-pen...) Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)[C@](C)(CCC(=O)OC4(C)C)[C@]3(O)Cc2c(=O)o1 Show InChI InChI=1S/C27H32O8/c1-23(2)26(30)13-12-25(4)27(31,24(26,3)11-10-21(28)35-23)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26-,27+/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	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Inhibitory concentration against Acetylcholinesterase activity				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50157915 (4a,12a-dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-te...) Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@]4(O)C(C)(C)C(=O)C=C[C@]4(C)[C@]3(O)Cc2c(=O)o1 |c:24| Show InChI InChI=1S/C27H30O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-11,14,30-31H,12-13,15H2,1-5H3/t24-,25+,26-,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Inhibitory concentration against Butyrylcholinesterase activity				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50157914 (4a,12a-dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-te...) Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@]4(O)C(C)(C)C(=O)CC[C@]4(C)[C@]3(O)Cc2c(=O)o1 Show InChI InChI=1S/C27H32O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26-,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Inhibitory concentration against Butyrylcholinesterase activity				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50157913 (4a,12a-dihydroxy-3-methoxy-4,4,6a,12b-tetramethyl-...) Show SMILES COC1=CC(=O)[C@@]2(C)[C@](O)(CC[C@@]3(C)Oc4cc(oc(=O)c4C[C@@]23O)-c2cc(OC)c(OC)c(OC)c2)C1(C)C |t:2| Show InChI InChI=1S/C30H36O10/c1-26(2)23(37-7)14-22(31)28(4)29(26,33)10-9-27(3)30(28,34)15-17-19(40-27)13-18(39-25(17)32)16-11-20(35-5)24(38-8)21(12-16)36-6/h11-14,33-34H,9-10,15H2,1-8H3/t27-,28+,29+,30+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Inhibitory concentration against Butyrylcholinesterase activity				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50157912 (13-hydroxy-16-methoxy-8-(4-methoxyphenyl)-4,14,19,...) Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@]45OC(=O)[C@](OC)(C(=O)[C@]4(C)[C@]3(O)Cc2c(=O)o1)C5(C)C |THB:19:18:34:25.23| Show InChI InChI=1S/C28H30O9/c1-23(2)27-12-11-24(3)26(32,25(27,4)21(30)28(23,34-6)22(31)37-27)14-17-19(36-24)13-18(35-20(17)29)15-7-9-16(33-5)10-8-15/h7-10,13,32H,11-12,14H2,1-6H3/t24-,25-,26+,27-,28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Inhibitory concentration against Butyrylcholinesterase activity				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50157911 (13a-hydroxy-10-(4-methoxyphenyl)-5,5,5a,7a,13b-pen...) Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)[C@](C)(CCC(=O)OC4(C)C)[C@]3(O)Cc2c(=O)o1 Show InChI InChI=1S/C27H32O8/c1-23(2)26(30)13-12-25(4)27(31,24(26,3)11-10-21(28)35-23)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26-,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Inhibitory concentration against Butyrylcholinesterase activity				Bioorg Med Chem Lett 15: 353-6 (2004) Article DOI: 10.1016/j.bmcl.2004.10.067 BindingDB Entry DOI: 10.7270/Q2CN73CD
					More data for this Ligand-Target Pair