Compile Data Set for Download or QSAR

Found 116 hits with Last Name = 'spilovska' and Initial = 'k'   

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))	BDBM50458458 (CHEMBL4210729) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C34H33ClN4O3/c1-42-24-14-11-22(12-15-24)20-39-21-28(33(40)27-8-3-5-10-31(27)39)34(41)37-18-6-17-36-32-25-7-2-4-9-29(25)38-30-19-23(35)13-16-26(30)32/h3,5,8,10-16,19,21H,2,4,6-7,9,17-18,20H2,1H3,(H,36,38)(H,37,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Mixed type inhibition of human erythrocyte AChE assessed as enzyme-substrate-inhibitor complex using varying levels of acetylthiocholine iodide as su...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458458 (CHEMBL4210729) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C34H33ClN4O3/c1-42-24-14-11-22(12-15-24)20-39-21-28(33(40)27-8-3-5-10-31(27)39)34(41)37-18-6-17-36-32-25-7-2-4-9-29(25)38-30-19-23(35)13-16-26(30)32/h3,5,8,10-16,19,21H,2,4,6-7,9,17-18,20H2,1H3,(H,36,38)(H,37,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Mixed type inhibition of human erythrocyte AChE assessed as enzyme-inhibitor complex using varying levels of acetylthiocholine iodide as substrate pr...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056134 (CHEMBL3322160) Show SMILES Oc1ccc2c(CC(=O)NCCCCNc3c4CCCCc4nc4ccccc34)cc(=O)oc2c1 Show InChI InChI=1S/C28H29N3O4/c32-19-11-12-20-18(16-27(34)35-25(20)17-19)15-26(33)29-13-5-6-14-30-28-21-7-1-3-9-23(21)31-24-10-4-2-8-22(24)28/h1,3,7,9,11-12,16-17,32H,2,4-6,8,10,13-15H2,(H,29,33)(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056134 (CHEMBL3322160) Show SMILES Oc1ccc2c(CC(=O)NCCCCNc3c4CCCCc4nc4ccccc34)cc(=O)oc2c1 Show InChI InChI=1S/C28H29N3O4/c32-19-11-12-20-18(16-27(34)35-25(20)17-19)15-26(33)29-13-5-6-14-30-28-21-7-1-3-9-23(21)31-24-10-4-2-8-22(24)28/h1,3,7,9,11-12,16-17,32H,2,4-6,8,10,13-15H2,(H,29,33)(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056126 (CHEMBL3322141) Show SMILES CCN(CCC(=O)NCCCNc1c2CCCCc2nc2ccccc12)C1CCCCC1 Show InChI InChI=1S/C27H40N4O/c1-2-31(21-11-4-3-5-12-21)20-17-26(32)28-18-10-19-29-27-22-13-6-8-15-24(22)30-25-16-9-7-14-23(25)27/h6,8,13,15,21H,2-5,7,9-12,14,16-20H2,1H3,(H,28,32)(H,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056126 (CHEMBL3322141) Show SMILES CCN(CCC(=O)NCCCNc1c2CCCCc2nc2ccccc12)C1CCCCC1 Show InChI InChI=1S/C27H40N4O/c1-2-31(21-11-4-3-5-12-21)20-17-26(32)28-18-10-19-29-27-22-13-6-8-15-24(22)30-25-16-9-7-14-23(25)27/h6,8,13,15,21H,2-5,7,9-12,14,16-20H2,1H3,(H,28,32)(H,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					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	101	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056127 (CHEMBL3322142) Show SMILES CCN(CCC(=O)NCCCCNc1c2CCCCc2nc2ccccc12)C1CCCCC1 Show InChI InChI=1S/C28H42N4O/c1-2-32(22-12-4-3-5-13-22)21-18-27(33)29-19-10-11-20-30-28-23-14-6-8-16-25(23)31-26-17-9-7-15-24(26)28/h6,8,14,16,22H,2-5,7,9-13,15,17-21H2,1H3,(H,29,33)(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	199	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					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	225	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056127 (CHEMBL3322142) Show SMILES CCN(CCC(=O)NCCCCNc1c2CCCCc2nc2ccccc12)C1CCCCC1 Show InChI InChI=1S/C28H42N4O/c1-2-32(22-12-4-3-5-13-22)21-18-27(33)29-19-10-11-20-30-28-23-14-6-8-16-25(23)31-26-17-9-7-15-24(26)28/h6,8,14,16,22H,2-5,7,9-13,15,17-21H2,1H3,(H,29,33)(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	328	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056135 (CHEMBL3322161) Show SMILES Oc1ccc2c(CC(=O)NNC(=S)Nc3c4CCCCc4nc4ccccc34)cc(=O)oc2c1 Show InChI InChI=1S/C25H22N4O4S/c30-15-9-10-16-14(12-23(32)33-21(16)13-15)11-22(31)28-29-25(34)27-24-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)24/h1,3,5,7,9-10,12-13,30H,2,4,6,8,11H2,(H,28,31)(H2,26,27,29,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.94E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50327939 (7-methoxytacrine | CHEMBL1256415) Show SMILES COc1ccc2nc3CCCCc3c(N)c2c1 Show InChI InChI=1S/C14H16N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.09E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056136 (CHEMBL3322162) Show SMILES Oc1ccc2c(CC(=O)N\N=C3/SCC(=O)N3c3c4CCCCc4nc4ccccc34)cc(=O)oc2c1 Show InChI InChI=1S/C27H22N4O5S/c32-16-9-10-17-15(12-25(35)36-22(17)13-16)11-23(33)29-30-27-31(24(34)14-37-27)26-18-5-1-3-7-20(18)28-21-8-4-2-6-19(21)26/h1,3,5,7,9-10,12-13,32H,2,4,6,8,11,14H2,(H,29,33)/b30-27-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.36E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50327939 (7-methoxytacrine | CHEMBL1256415) Show SMILES COc1ccc2nc3CCCCc3c(N)c2c1 Show InChI InChI=1S/C14H16N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	6.34E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056136 (CHEMBL3322162) Show SMILES Oc1ccc2c(CC(=O)N\N=C3/SCC(=O)N3c3c4CCCCc4nc4ccccc34)cc(=O)oc2c1 Show InChI InChI=1S/C27H22N4O5S/c32-16-9-10-17-15(12-25(35)36-22(17)13-16)11-23(33)29-30-27-31(24(34)14-37-27)26-18-5-1-3-7-20(18)28-21-8-4-2-6-19(21)26/h1,3,5,7,9-10,12-13,32H,2,4,6,8,11,14H2,(H,29,33)/b30-27-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.53E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056135 (CHEMBL3322161) Show SMILES Oc1ccc2c(CC(=O)NNC(=S)Nc3c4CCCCc4nc4ccccc34)cc(=O)oc2c1 Show InChI InChI=1S/C25H22N4O4S/c30-15-9-10-16-14(12-23(32)33-21(16)13-15)11-22(31)28-29-25(34)27-24-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)24/h1,3,5,7,9-10,12-13,30H,2,4,6,8,11H2,(H,28,31)(H2,26,27,29,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.28E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056134 (CHEMBL3322160) Show SMILES Oc1ccc2c(CC(=O)NCCCCNc3c4CCCCc4nc4ccccc34)cc(=O)oc2c1 Show InChI InChI=1S/C28H29N3O4/c32-19-11-12-20-18(16-27(34)35-25(20)17-19)15-26(33)29-13-5-6-14-30-28-21-7-1-3-9-23(21)31-24-10-4-2-8-22(24)28/h1,3,7,9,11-12,16-17,32H,2,4-6,8,10,13-15H2,(H,29,33)(H,30,31)	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	15	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM8987 (6-chloro-1,2,3,4-tetrahydroacridin-9-amine | 6-chl...) Show SMILES Nc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					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	23	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056126 (CHEMBL3322141) Show SMILES CCN(CCC(=O)NCCCNc1c2CCCCc2nc2ccccc12)C1CCCCC1 Show InChI InChI=1S/C27H40N4O/c1-2-31(21-11-4-3-5-12-21)20-17-26(32)28-18-10-19-29-27-22-13-6-8-15-24(22)30-25-16-9-7-14-23(25)27/h6,8,13,15,21H,2-5,7,9-12,14,16-20H2,1H3,(H,28,32)(H,29,30)	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	26	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458458 (CHEMBL4210729) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C34H33ClN4O3/c1-42-24-14-11-22(12-15-24)20-39-21-28(33(40)27-8-3-5-10-31(27)39)34(41)37-18-6-17-36-32-25-7-2-4-9-29(25)38-30-19-23(35)13-16-26(30)32/h3,5,8,10-16,19,21H,2,4,6-7,9,17-18,20H2,1H3,(H,36,38)(H,37,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458457 (CHEMBL4213591) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C38H41ClN4O3/c1-46-28-18-15-26(16-19-28)24-43-25-32(37(44)31-12-6-8-14-35(31)43)38(45)41-22-10-4-2-3-9-21-40-36-29-11-5-7-13-33(29)42-34-23-27(39)17-20-30(34)36/h6,8,12,14-20,23,25H,2-5,7,9-11,13,21-22,24H2,1H3,(H,40,42)(H,41,45)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50458451 (CHEMBL4205374) Show SMILES COc1ccc(Cn2cc(C(=O)NCCNc3c4CCCCc4nc4ccccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C33H32N4O3/c1-40-23-16-14-22(15-17-23)20-37-21-27(32(38)26-10-4-7-13-30(26)37)33(39)35-19-18-34-31-24-8-2-5-11-28(24)36-29-12-6-3-9-25(29)31/h2,4-5,7-8,10-11,13-17,21H,3,6,9,12,18-20H2,1H3,(H,34,36)(H,35,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458459 (CHEMBL4215217) Show SMILES COc1ccc(Cn2cc(C(=O)NCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C33H31ClN4O3/c1-41-23-13-10-21(11-14-23)19-38-20-27(32(39)26-7-3-5-9-30(26)38)33(40)36-17-16-35-31-24-6-2-4-8-28(24)37-29-18-22(34)12-15-25(29)31/h3,5,7,9-15,18,20H,2,4,6,8,16-17,19H2,1H3,(H,35,37)(H,36,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50458459 (CHEMBL4215217) Show SMILES COc1ccc(Cn2cc(C(=O)NCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C33H31ClN4O3/c1-41-23-13-10-21(11-14-23)19-38-20-27(32(39)26-7-3-5-9-30(26)38)33(40)36-17-16-35-31-24-6-2-4-8-28(24)37-29-18-22(34)12-15-25(29)31/h3,5,7,9-15,18,20H,2,4,6,8,16-17,19H2,1H3,(H,35,37)(H,36,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					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	88	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458448 (CHEMBL4215154) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C35H35ClN4O3/c1-43-25-15-12-23(13-16-25)21-40-22-29(34(41)28-9-3-5-11-32(28)40)35(42)38-19-7-6-18-37-33-26-8-2-4-10-30(26)39-31-20-24(36)14-17-27(31)33/h3,5,9,11-17,20,22H,2,4,6-8,10,18-19,21H2,1H3,(H,37,39)(H,38,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056127 (CHEMBL3322142) Show SMILES CCN(CCC(=O)NCCCCNc1c2CCCCc2nc2ccccc12)C1CCCCC1 Show InChI InChI=1S/C28H42N4O/c1-2-32(22-12-4-3-5-13-22)21-18-27(33)29-19-10-11-20-30-28-23-14-6-8-16-25(23)31-26-17-9-7-15-24(26)28/h6,8,14,16,22H,2-5,7,9-13,15,17-21H2,1H3,(H,29,33)(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458444 (CHEMBL4217346) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C37H39ClN4O3/c1-45-27-17-14-25(15-18-27)23-42-24-31(36(43)30-11-5-7-13-34(30)42)37(44)40-21-9-3-2-8-20-39-35-28-10-4-6-12-32(28)41-33-22-26(38)16-19-29(33)35/h5,7,11,13-19,22,24H,2-4,6,8-10,12,20-21,23H2,1H3,(H,39,41)(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056124 (CHEMBL3322157) Show SMILES CN(CCC(=O)NCCCCNc1c2CCCCc2nc2ccccc12)C1CCCCC1 Show InChI InChI=1S/C27H40N4O/c1-31(21-11-3-2-4-12-21)20-17-26(32)28-18-9-10-19-29-27-22-13-5-7-15-24(22)30-25-16-8-6-14-23(25)27/h5,7,13,15,21H,2-4,6,8-12,14,16-20H2,1H3,(H,28,32)(H,29,30)	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	104	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458445 (CHEMBL4203672) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C39H43ClN4O3/c1-47-29-19-16-27(17-20-29)25-44-26-33(38(45)32-13-7-9-15-36(32)44)39(46)42-23-11-5-3-2-4-10-22-41-37-30-12-6-8-14-34(30)43-35-24-28(40)18-21-31(35)37/h7,9,13,15-21,24,26H,2-6,8,10-12,14,22-23,25H2,1H3,(H,41,43)(H,42,46)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	119	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458460 (CHEMBL4214668) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCNc3c4CCCCc4nc4ccccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C34H34N4O3/c1-41-24-17-15-23(16-18-24)21-38-22-28(33(39)27-11-4-7-14-31(27)38)34(40)36-20-8-19-35-32-25-9-2-5-12-29(25)37-30-13-6-3-10-26(30)32/h2,4-5,7,9,11-12,14-18,22H,3,6,8,10,13,19-21H2,1H3,(H,35,37)(H,36,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	129	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458447 (CHEMBL4217660) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C36H37ClN4O3/c1-44-26-16-13-24(14-17-26)22-41-23-30(35(42)29-10-4-6-12-33(29)41)36(43)39-20-8-2-7-19-38-34-27-9-3-5-11-31(27)40-32-21-25(37)15-18-28(32)34/h4,6,10,12-18,21,23H,2-3,5,7-9,11,19-20,22H2,1H3,(H,38,40)(H,39,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458451 (CHEMBL4205374) Show SMILES COc1ccc(Cn2cc(C(=O)NCCNc3c4CCCCc4nc4ccccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C33H32N4O3/c1-40-23-16-14-22(15-17-23)20-37-21-27(32(38)26-10-4-7-13-30(26)37)33(39)35-19-18-34-31-24-8-2-5-11-28(24)36-29-12-6-3-9-25(29)31/h2,4-5,7-8,10-11,13-17,21H,3,6,9,12,18-20H2,1H3,(H,34,36)(H,35,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	187	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458449 (CHEMBL4214900) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCCCCCNc3c4CCCCc4nc4ccccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C38H42N4O3/c1-45-28-21-19-27(20-22-28)25-42-26-32(37(43)31-15-7-10-18-35(31)42)38(44)40-24-12-4-2-3-11-23-39-36-29-13-5-8-16-33(29)41-34-17-9-6-14-30(34)36/h5,7-8,10,13,15-16,18-22,26H,2-4,6,9,11-12,14,17,23-25H2,1H3,(H,39,41)(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	194	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458450 (CHEMBL4206484) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCCCCNc3c4CCCCc4nc4ccccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C37H40N4O3/c1-44-27-20-18-26(19-21-27)24-41-25-31(36(42)30-14-6-9-17-34(30)41)37(43)39-23-11-3-2-10-22-38-35-28-12-4-7-15-32(28)40-33-16-8-5-13-29(33)35/h4,6-7,9,12,14-15,17-21,25H,2-3,5,8,10-11,13,16,22-24H2,1H3,(H,38,40)(H,39,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	194	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50056127 (CHEMBL3322142) Show SMILES CCN(CCC(=O)NCCCCNc1c2CCCCc2nc2ccccc12)C1CCCCC1 Show InChI InChI=1S/C28H42N4O/c1-2-32(22-12-4-3-5-13-22)21-18-27(33)29-19-10-11-20-30-28-23-14-6-8-16-25(23)31-26-17-9-7-15-24(26)28/h6,8,14,16,22H,2-5,7,9-13,15,17-21H2,1H3,(H,29,33)(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	228	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056125 (CHEMBL3322140) Show SMILES CCN(CCC(=O)NCCNc1c2CCCCc2nc2ccccc12)C1CCCCC1 Show InChI InChI=1S/C26H38N4O/c1-2-30(20-10-4-3-5-11-20)19-16-25(31)27-17-18-28-26-21-12-6-8-14-23(21)29-24-15-9-7-13-22(24)26/h6,8,12,14,20H,2-5,7,9-11,13,15-19H2,1H3,(H,27,31)(H,28,29)	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	233	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50056126 (CHEMBL3322141) Show SMILES CCN(CCC(=O)NCCCNc1c2CCCCc2nc2ccccc12)C1CCCCC1 Show InChI InChI=1S/C27H40N4O/c1-2-31(21-11-4-3-5-12-21)20-17-26(32)28-18-10-19-29-27-22-13-6-8-15-24(22)30-25-16-9-7-14-23(25)27/h6,8,13,15,21H,2-5,7,9-12,14,16-20H2,1H3,(H,28,32)(H,29,30)	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	267	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056131 (CHEMBL3322159) Show SMILES Oc1ccc2c(CC(=O)NCCCNc3c4CCCCc4nc4ccccc34)cc(=O)oc2c1 Show InChI InChI=1S/C27H27N3O4/c31-18-10-11-19-17(15-26(33)34-24(19)16-18)14-25(32)28-12-5-13-29-27-20-6-1-3-8-22(20)30-23-9-4-2-7-21(23)27/h1,3,6,8,10-11,15-16,31H,2,4-5,7,9,12-14H2,(H,28,32)(H,29,30)	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	277	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50458450 (CHEMBL4206484) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCCCCNc3c4CCCCc4nc4ccccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C37H40N4O3/c1-44-27-20-18-26(19-21-27)24-41-25-31(36(42)30-14-6-9-17-34(30)41)37(43)39-23-11-3-2-10-22-38-35-28-12-4-7-15-32(28)40-33-16-8-5-13-29(33)35/h4,6-7,9,12,14-15,17-21,25H,2-3,5,8,10-11,13,16,22-24H2,1H3,(H,38,40)(H,39,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458461 (CHEMBL4202784) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCCCNc3c4CCCCc4nc4ccccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C36H38N4O3/c1-43-26-19-17-25(18-20-26)23-40-24-30(35(41)29-13-5-8-16-33(29)40)36(42)38-22-10-2-9-21-37-34-27-11-3-6-14-31(27)39-32-15-7-4-12-28(32)34/h3,5-6,8,11,13-14,16-20,24H,2,4,7,9-10,12,15,21-23H2,1H3,(H,37,39)(H,38,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	293	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					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	320	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50056134 (CHEMBL3322160) Show SMILES Oc1ccc2c(CC(=O)NCCCCNc3c4CCCCc4nc4ccccc34)cc(=O)oc2c1 Show InChI InChI=1S/C28H29N3O4/c32-19-11-12-20-18(16-27(34)35-25(20)17-19)15-26(33)29-13-5-6-14-30-28-21-7-1-3-9-23(21)31-24-10-4-2-8-22(24)28/h1,3,7,9,11-12,16-17,32H,2,4-6,8,10,13-15H2,(H,29,33)(H,30,31)	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	328	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056129 (CHEMBL3322156) Show SMILES CN(CCC(=O)NCCCNc1c2CCCCc2nc2ccccc12)C1CCCCC1 Show InChI InChI=1S/C26H38N4O/c1-30(20-10-3-2-4-11-20)19-16-25(31)27-17-9-18-28-26-21-12-5-7-14-23(21)29-24-15-8-6-13-22(24)26/h5,7,12,14,20H,2-4,6,8-11,13,15-19H2,1H3,(H,27,31)(H,28,29)	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	398	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50458443 (CHEMBL4212151) Show SMILES COc1ccc(Cn2cc(C(=O)NCCNc3c4CCCCc4nc4ccc(OC)cc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C34H34N4O4/c1-41-23-13-11-22(12-14-23)20-38-21-28(33(39)26-8-4-6-10-31(26)38)34(40)36-18-17-35-32-25-7-3-5-9-29(25)37-30-16-15-24(42-2)19-27(30)32/h4,6,8,10-16,19,21H,3,5,7,9,17-18,20H2,1-2H3,(H,35,37)(H,36,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	408	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50458460 (CHEMBL4214668) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCNc3c4CCCCc4nc4ccccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C34H34N4O3/c1-41-24-17-15-23(16-18-24)21-38-22-28(33(39)27-11-4-7-14-31(27)38)34(40)36-20-8-19-35-32-25-9-2-5-12-29(25)37-30-13-6-3-10-26(30)32/h2,4-5,7,9,11-12,14-18,22H,3,6,8,10,13,19-21H2,1H3,(H,35,37)(H,36,40)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	455	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Antagonist activity at human M1 mAChR expressed in CHO cells assessed as inhibition of oxotremorine M-stimulated calcium influx preincubated for 10 m...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50458446 (CHEMBL4209755) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCCNc3c4CCCCc4nc4ccccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C35H36N4O3/c1-42-25-18-16-24(17-19-25)22-39-23-29(34(40)28-12-4-7-15-32(28)39)35(41)37-21-9-8-20-36-33-26-10-2-5-13-30(26)38-31-14-6-3-11-27(31)33/h2,4-5,7,10,12-13,15-19,23H,3,6,8-9,11,14,20-22H2,1H3,(H,36,38)(H,37,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	491	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
					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	500	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056128 (CHEMBL3322155) Show SMILES CN(CCC(=O)NCCNc1c2CCCCc2nc2ccccc12)C1CCCCC1 Show InChI InChI=1S/C25H36N4O/c1-29(19-9-3-2-4-10-19)18-15-24(30)26-16-17-27-25-20-11-5-7-13-22(20)28-23-14-8-6-12-21(23)25/h5,7,11,13,19H,2-4,6,8-10,12,14-18H2,1H3,(H,26,30)(H,27,28)	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	580	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair

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