Compile Data Set for Download or QSAR

Found 50 hits Enz. Inhib. hit(s) with all data for entry = 50039511   

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))	BDBM50379268 (CHEMBL3216556) Show SMILES Cl.Cl.Cl.Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5cc(Cl)ccc45)c3[C@]([H])(CC(C)=C1)C2 |r,c:47| Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/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	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant AChE by Lineweaver-Burk plot analysis				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10590 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{3-{N-{...) Show SMILES CN(CCCNc1c2CCCCc2nc2cc(Cl)ccc12)CCCNc1c2C3CC(Cc2nc2cc(Cl)ccc12)C=C(C)C3 |t:46| Show InChI InChI=1S/C37H43Cl2N5/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)10-12-30(33)37(35)41-14-6-16-44(2)15-5-13-40-36-28-7-3-4-8-31(28)42-32-21-26(38)9-11-29(32)36/h9-12,17,21-22,24-25H,3-8,13-16,18-20H2,1-2H3,(H,40,42)(H,41,43)	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	0.310	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10586 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{3-{N-{...) Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2C3CC(Cc2nc2cc(Cl)ccc12)C=C(C)C3 |t:45| Show InChI InChI=1S/C37H44ClN5/c1-24-19-25-21-26(20-24)35-34(22-25)42-33-23-27(38)13-14-30(33)37(35)40-16-8-18-43(2)17-7-15-39-36-28-9-3-5-11-31(28)41-32-12-6-4-10-29(32)36/h3,5,9,11,13-14,19,23,25-26H,4,6-8,10,12,15-18,20-22H2,1-2H3,(H,39,41)(H,40,42)	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	0.420	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50379273 (CHEMBL1994202 | US9238626, (-)-Huprine Y HCl) Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/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	0.430	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50200340 ((+/-)-huprine Y-HCl | (+/-)-huprineY hydrochloride...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1,THB:18:7:1.2.6:4,10:8:1.2.6:4| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)	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	0.690	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10587 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{6-[(6-...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C36H40Cl2N4/c1-22-16-23-18-24(17-22)34-33(19-23)42-32-21-26(38)11-13-29(32)36(34)40-15-7-3-2-6-14-39-35-27-8-4-5-9-30(27)41-31-20-25(37)10-12-28(31)35/h10-13,16,20-21,23-24H,2-9,14-15,17-19H2,1H3,(H,39,41)(H,40,42)	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	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10583 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{6-[(1,...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C36H41ClN4/c1-23-18-24-20-25(19-23)34-33(21-24)41-32-22-26(37)14-15-29(32)36(34)39-17-9-3-2-8-16-38-35-27-10-4-6-12-30(27)40-31-13-7-5-11-28(31)35/h4,6,10,12,14-15,18,22,24-25H,2-3,5,7-9,11,13,16-17,19-21H2,1H3,(H,38,40)(H,39,41)	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	0.890	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10589 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(6-...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C38H44Cl2N4/c1-24-18-25-20-26(19-24)36-35(21-25)44-34-23-28(40)13-15-31(34)38(36)42-17-9-5-3-2-4-8-16-41-37-29-10-6-7-11-32(29)43-33-22-27(39)12-14-30(33)37/h12-15,18,22-23,25-26H,2-11,16-17,19-21H2,1H3,(H,41,43)(H,42,44)	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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10585 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(1,...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C38H45ClN4/c1-25-20-26-22-27(21-25)36-35(23-26)43-34-24-28(39)16-17-31(34)38(36)41-19-11-5-3-2-4-10-18-40-37-29-12-6-8-14-32(29)42-33-15-9-7-13-30(33)37/h6,8,12,14,16-17,20,24,26-27H,2-5,7,9-11,13,15,18-19,21-23H2,1H3,(H,40,42)(H,41,43)	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	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10584 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{7-[(1,...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C37H43ClN4/c1-24-19-25-21-26(20-24)35-34(22-25)42-33-23-27(38)15-16-30(33)37(35)40-18-10-4-2-3-9-17-39-36-28-11-5-7-13-31(28)41-32-14-8-6-12-29(32)36/h5,7,11,13,15-16,19,23,25-26H,2-4,6,8-10,12,14,17-18,20-22H2,1H3,(H,39,41)(H,40,42)	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	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50027470 (CHEMBL3216778) Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C39H46Cl2N4.4ClH/c1-25-19-26-21-27(20-25)37-36(22-26)45-35-24-29(41)14-16-32(35)39(37)43-18-10-6-4-2-3-5-9-17-42-38-30-11-7-8-12-33(30)44-34-23-28(40)13-15-31(34)38;;;;/h13-16,19,23-24,26-27H,2-12,17-18,20-22H2,1H3,(H,42,44)(H,43,45);4*1H	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	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10588 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{7-[(6-...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)	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	4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50027471 (CHEMBL3216554) Show SMILES Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C40H49ClN4.3ClH/c1-27-22-28-24-29(23-27)38-37(25-28)45-36-26-30(41)18-19-33(36)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-35-17-11-9-15-32(35)39;;;/h8,10,14,16,18-19,22,26,28-29H,2-7,9,11-13,15,17,20-21,23-25H2,1H3,(H,42,44)(H,43,45);3*1H	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	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					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	13	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50379274 (CHEMBL2011499 | US9238626, (+)-Huprine Y HCl) Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |r,t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/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	14	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10583 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{6-[(1,...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C36H41ClN4/c1-23-18-24-20-25(19-23)34-33(21-24)41-32-22-26(37)14-15-29(32)36(34)39-17-9-3-2-8-16-38-35-27-10-4-6-12-30(27)40-31-13-7-5-11-28(31)35/h4,6,10,12,14-15,18,22,24-25H,2-3,5,7-9,11,13,16-17,19-21H2,1H3,(H,38,40)(H,39,41)	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	25	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					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	25	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50027471 (CHEMBL3216554) Show SMILES Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C40H49ClN4.3ClH/c1-27-22-28-24-29(23-27)38-37(25-28)45-36-26-30(41)18-19-33(36)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-35-17-11-9-15-32(35)39;;;/h8,10,14,16,18-19,22,26,28-29H,2-7,9,11-13,15,17,20-21,23-25H2,1H3,(H,42,44)(H,43,45);3*1H	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	27	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50027470 (CHEMBL3216778) Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C39H46Cl2N4.4ClH/c1-25-19-26-21-27(20-25)37-36(22-26)45-35-24-29(41)14-16-32(35)39(37)43-18-10-6-4-2-3-5-9-17-42-38-30-11-7-8-12-33(30)44-34-23-28(40)13-15-31(34)38;;;;/h13-16,19,23-24,26-27H,2-12,17-18,20-22H2,1H3,(H,42,44)(H,43,45);4*1H	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	27	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10589 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(6-...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C38H44Cl2N4/c1-24-18-25-20-26(19-24)36-35(21-25)44-34-23-28(40)13-15-31(34)38(36)42-17-9-5-3-2-4-8-16-41-37-29-10-6-7-11-32(29)43-33-22-27(39)12-14-30(33)37/h12-15,18,22-23,25-26H,2-11,16-17,19-21H2,1H3,(H,41,43)(H,42,44)	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	35	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50379265 (CHEMBL3216116) Show SMILES Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C40H49ClN4/c1-27-22-28-24-29(23-27)38-37(25-28)45-36-26-30(41)18-19-33(36)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-35-17-11-9-15-32(35)39/h8,10,14,16,18-19,22,26,28-29H,2-7,9,11-13,15,17,20-21,23-25H2,1H3,(H,42,44)(H,43,45)	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	43	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50379265 (CHEMBL3216116) Show SMILES Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C40H49ClN4/c1-27-22-28-24-29(23-27)38-37(25-28)45-36-26-30(41)18-19-33(36)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-35-17-11-9-15-32(35)39/h8,10,14,16,18-19,22,26,28-29H,2-7,9,11-13,15,17,20-21,23-25H2,1H3,(H,42,44)(H,43,45)	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	43.3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10586 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{3-{N-{...) Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2C3CC(Cc2nc2cc(Cl)ccc12)C=C(C)C3 |t:45| Show InChI InChI=1S/C37H44ClN5/c1-24-19-25-21-26(20-24)35-34(22-25)42-33-23-27(38)13-14-30(33)37(35)40-16-8-18-43(2)17-7-15-39-36-28-9-3-5-11-31(28)41-32-12-6-4-10-29(32)36/h3,5,9,11,13-14,19,23,25-26H,4,6-8,10,12,15-18,20-22H2,1-2H3,(H,39,41)(H,40,42)	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	44	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50379267 (CHEMBL3216557) Show SMILES Cl.Cl.Cl.Cl.[H][C@@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5cc(Cl)ccc45)c3[C@@]([H])(CC(C)=C1)C2 |r,c:47| Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/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	47	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50379267 (CHEMBL3216557) Show SMILES Cl.Cl.Cl.Cl.[H][C@@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5cc(Cl)ccc45)c3[C@@]([H])(CC(C)=C1)C2 |r,c:47| Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/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	47.4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10590 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{3-{N-{...) Show SMILES CN(CCCNc1c2CCCCc2nc2cc(Cl)ccc12)CCCNc1c2C3CC(Cc2nc2cc(Cl)ccc12)C=C(C)C3 |t:46| Show InChI InChI=1S/C37H43Cl2N5/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)10-12-30(33)37(35)41-14-6-16-44(2)15-5-13-40-36-28-7-3-4-8-31(28)42-32-21-26(38)9-11-29(32)36/h9-12,17,21-22,24-25H,3-8,13-16,18-20H2,1-2H3,(H,40,42)(H,41,43)	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	51	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM10585 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(1,...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C38H45ClN4/c1-25-20-26-22-27(21-25)36-35(23-26)43-34-24-28(39)16-17-31(34)38(36)41-19-11-5-3-2-4-10-18-40-37-29-12-6-8-14-32(29)42-33-15-9-7-13-30(33)37/h6,8,12,14,16-17,20,24,26-27H,2-5,7,9-11,13,15,18-19,21-23H2,1H3,(H,40,42)(H,41,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of bovine AChE-induced coumarin-tagged PrP106-126 aggregation after 48 hrs by fluorescence microscopy				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10588 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{7-[(6-...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)	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	73	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10585 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(1,...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C38H45ClN4/c1-25-20-26-22-27(21-25)36-35(23-26)43-34-24-28(39)16-17-31(34)38(36)41-19-11-5-3-2-4-10-18-40-37-29-12-6-8-14-32(29)42-33-15-9-7-13-30(33)37/h6,8,12,14,16-17,20,24,26-27H,2-5,7,9-11,13,15,18-19,21-23H2,1H3,(H,40,42)(H,41,43)	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	74	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10587 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{6-[(6-...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C36H40Cl2N4/c1-22-16-23-18-24(17-22)34-33(19-23)42-32-21-26(38)11-13-29(32)36(34)40-15-7-3-2-6-14-39-35-27-8-4-5-9-30(27)41-31-20-25(37)10-12-28(31)35/h10-13,16,20-21,23-24H,2-9,14-15,17-19H2,1H3,(H,39,41)(H,40,42)	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	75	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50379272 (CHEMBL3216779) Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C40H48Cl2N4/c1-26-20-27-22-28(21-26)38-37(23-27)46-36-25-30(42)15-17-33(36)40(38)44-19-11-7-5-3-2-4-6-10-18-43-39-31-12-8-9-13-34(31)45-35-24-29(41)14-16-32(35)39/h14-17,20,24-25,27-28H,2-13,18-19,21-23H2,1H3,(H,43,45)(H,44,46)	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	76.6	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50379272 (CHEMBL3216779) Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C40H48Cl2N4/c1-26-20-27-22-28(21-26)38-37(23-27)46-36-25-30(42)15-17-33(36)40(38)44-19-11-7-5-3-2-4-6-10-18-43-39-31-12-8-9-13-34(31)45-35-24-29(41)14-16-32(35)39/h14-17,20,24-25,27-28H,2-13,18-19,21-23H2,1H3,(H,43,45)(H,44,46)	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	77	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50379268 (CHEMBL3216556) Show SMILES Cl.Cl.Cl.Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5cc(Cl)ccc45)c3[C@]([H])(CC(C)=C1)C2 |r,c:47| Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/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	86.8	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10584 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{7-[(1,...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C37H43ClN4/c1-24-19-25-21-26(20-24)35-34(22-25)42-33-23-27(38)15-16-30(33)37(35)40-18-10-4-2-3-9-17-39-36-28-11-5-7-13-31(28)41-32-14-8-6-12-29(32)36/h5,7,11,13,15-16,19,23,25-26H,2-4,6,8-10,12,14,17-18,20-22H2,1H3,(H,39,41)(H,40,42)	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	87	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50379268 (CHEMBL3216556) Show SMILES Cl.Cl.Cl.Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5cc(Cl)ccc45)c3[C@]([H])(CC(C)=C1)C2 |r,c:47| Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/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	87	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50379264 (CHEMBL3216777) Show SMILES Cl.Cl.Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5ccccc45)c3[C@]([H])(CC(C)=C1)C2 |r,c:46| Show InChI InChI=1S/C39H47ClN4/c1-26-21-27-23-28(22-26)37-36(24-27)44-35-25-29(40)17-18-32(35)39(37)42-20-12-6-4-2-3-5-11-19-41-38-30-13-7-9-15-33(30)43-34-16-10-8-14-31(34)38/h7,9,13,15,17-18,21,25,27-28H,2-6,8,10-12,14,16,19-20,22-24H2,1H3,(H,41,43)(H,42,44)	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	133	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50379264 (CHEMBL3216777) Show SMILES Cl.Cl.Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5ccccc45)c3[C@]([H])(CC(C)=C1)C2 |r,c:46| Show InChI InChI=1S/C39H47ClN4/c1-26-21-27-23-28(22-26)37-36(24-27)44-35-25-29(40)17-18-32(35)39(37)42-20-12-6-4-2-3-5-11-19-41-38-30-13-7-9-15-33(30)43-34-16-10-8-14-31(34)38/h7,9,13,15,17-18,21,25,27-28H,2-6,8,10-12,14,16,19-20,22-24H2,1H3,(H,41,43)(H,42,44)	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	133	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50379271 (CHEMBL3217208) Show SMILES Cl.Cl.Cl.[H][C@@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5ccccc45)c3[C@@]([H])(CC(C)=C1)C2 |r,c:46| Show InChI InChI=1S/C39H46Cl2N4/c1-25-19-26-21-27(20-25)37-36(22-26)45-35-24-29(41)14-16-32(35)39(37)43-18-10-6-4-2-3-5-9-17-42-38-30-11-7-8-12-33(30)44-34-23-28(40)13-15-31(34)38/h13-16,19,23-24,26-27H,2-12,17-18,20-22H2,1H3,(H,42,44)(H,43,45)	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	139	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50379271 (CHEMBL3217208) Show SMILES Cl.Cl.Cl.[H][C@@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5ccccc45)c3[C@@]([H])(CC(C)=C1)C2 |r,c:46| Show InChI InChI=1S/C39H46Cl2N4/c1-25-19-26-21-27(20-25)37-36(22-26)45-35-24-29(41)14-16-32(35)39(37)43-18-10-6-4-2-3-5-9-17-42-38-30-11-7-8-12-33(30)44-34-23-28(40)13-15-31(34)38/h13-16,19,23-24,26-27H,2-12,17-18,20-22H2,1H3,(H,42,44)(H,43,45)	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	139	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50200340 ((+/-)-huprine Y-HCl | (+/-)-huprineY hydrochloride...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1,THB:18:7:1.2.6:4,10:8:1.2.6:4| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)	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	175	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM10589 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(6-...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C38H44Cl2N4/c1-24-18-25-20-26(19-24)36-35(21-25)44-34-23-28(40)13-15-31(34)38(36)42-17-9-5-3-2-4-8-16-41-37-29-10-6-7-11-32(29)43-33-22-27(39)12-14-30(33)37/h12-15,18,22-23,25-26H,2-11,16-17,19-21H2,1H3,(H,41,43)(H,42,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	263	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of bovine AChE-induced coumarin-tagged PrP106-126 aggregation after 48 hrs by fluorescence microscopy				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					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	317	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM10589 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(6-...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C38H44Cl2N4/c1-24-18-25-20-26(19-24)36-35(21-25)44-34-23-28(40)13-15-31(34)38(36)42-17-9-5-3-2-4-8-16-41-37-29-10-6-7-11-32(29)43-33-22-27(39)12-14-30(33)37/h12-15,18,22-23,25-26H,2-11,16-17,19-21H2,1H3,(H,41,43)(H,42,44)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated for 1 hr prior substrate addition measured after 15 mins by spectrofluo...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50379268 (CHEMBL3216556) Show SMILES Cl.Cl.Cl.Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5cc(Cl)ccc45)c3[C@]([H])(CC(C)=C1)C2 |r,c:47| Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated for 1 hr prior substrate addition measured after 15 mins by spectrofluo...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50027470 (CHEMBL3216778) Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C39H46Cl2N4.4ClH/c1-25-19-26-21-27(20-25)37-36(22-26)45-35-24-29(41)14-16-32(35)39(37)43-18-10-6-4-2-3-5-9-17-42-38-30-11-7-8-12-33(30)44-34-23-28(40)13-15-31(34)38;;;;/h13-16,19,23-24,26-27H,2-12,17-18,20-22H2,1H3,(H,42,44)(H,43,45);4*1H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated for 1 hr prior substrate addition measured after 15 mins by spectrofluo...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50379267 (CHEMBL3216557) Show SMILES Cl.Cl.Cl.Cl.[H][C@@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5cc(Cl)ccc45)c3[C@@]([H])(CC(C)=C1)C2 |r,c:47| Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated for 1 hr prior substrate addition measured after 15 mins by spectrofluo...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50379272 (CHEMBL3216779) Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C40H48Cl2N4/c1-26-20-27-22-28(21-26)38-37(23-27)46-36-25-30(42)15-17-33(36)40(38)44-19-11-7-5-3-2-4-6-10-18-43-39-31-12-8-9-13-34(31)45-35-24-29(41)14-16-32(35)39/h14-17,20,24-25,27-28H,2-13,18-19,21-23H2,1H3,(H,43,45)(H,44,46)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated for 1 hr prior substrate addition measured after 15 mins by spectrofluo...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50027471 (CHEMBL3216554) Show SMILES Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C40H49ClN4.3ClH/c1-27-22-28-24-29(23-27)38-37(25-28)45-36-26-30(41)18-19-33(36)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-35-17-11-9-15-32(35)39;;;/h8,10,14,16,18-19,22,26,28-29H,2-7,9,11-13,15,17,20-21,23-25H2,1H3,(H,42,44)(H,43,45);3*1H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated for 1 hr prior substrate addition measured after 15 mins by spectrofluo...				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM8963 (CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...) Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human BACE-1				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10585 (3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(1,...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C38H45ClN4/c1-25-20-26-22-27(21-25)36-35(23-26)43-34-24-28(39)16-17-31(34)38(36)41-19-11-5-3-2-4-10-18-40-37-29-12-6-8-14-32(29)42-33-15-9-7-13-30(33)37/h6,8,12,14,16-17,20,24,26-27H,2-5,7,9-11,13,15,18-19,21-23H2,1H3,(H,40,42)(H,41,43)	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	6.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE-induced Abeta1-40 aggregation by thioflavin T fluorescence method				J Med Chem 55: 661-9 (2012) Article DOI: 10.1021/jm200840c BindingDB Entry DOI: 10.7270/Q26974KH
					More data for this Ligand-Target Pair