Compile Data Set for Download or QSAR

Found 85 hits Enz. Inhib. hit(s) with all data for entry = 50008896   

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))	BDBM50523376 (CHEMBL4589980) Show SMILES Clc1cccc2nc3CCCCc3c(NCCCCCCC(=O)NCCc3c[nH]c4ccccc34)c12 Show InChI InChI=1S/C30H35ClN4O/c31-24-12-9-15-27-29(24)30(23-11-5-7-14-26(23)35-27)33-18-8-2-1-3-16-28(36)32-19-17-21-20-34-25-13-6-4-10-22(21)25/h4,6,9-10,12-13,15,20,34H,1-3,5,7-8,11,14,16-19H2,(H,32,36)(H,33,35)	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	0.00800	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50028685 (CHEMBL3356536) Show SMILES Oc1cccc2C(=O)C(NCCNc3c4CCCCc4nc4cc(Cl)ccc34)=CC(=O)c12 |c:30| Show InChI InChI=1S/C25H22ClN3O3/c26-14-8-9-16-19(12-14)29-18-6-2-1-4-15(18)24(16)28-11-10-27-20-13-22(31)23-17(25(20)32)5-3-7-21(23)30/h3,5,7-9,12-13,27,30H,1-2,4,6,10-11H2,(H,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.720	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523394 (CHEMBL4448188) Show SMILES Clc1ccc2c(NCCCCCC(=O)NCCc3cc4ccccc4[nH]3)c3CCCCc3nc2c1 Show InChI InChI=1S/C29H33ClN4O/c30-21-13-14-24-27(19-21)34-26-11-6-4-9-23(26)29(24)32-16-7-1-2-12-28(35)31-17-15-22-18-20-8-3-5-10-25(20)33-22/h3,5,8,10,13-14,18-19,33H,1-2,4,6-7,9,11-12,15-17H2,(H,31,35)(H,32,34)	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	0.730	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50099602 (CHEMBL3343931) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI	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	3.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523387 (CHEMBL4556281) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m0../s1	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	6.30	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523391 (CHEMBL4449083) Show SMILES Cl.Cl.N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m1../s1	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	6.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523377 (CHEMBL4559593) Show SMILES Cl.Cl.NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H	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	7.40	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523376 (CHEMBL4589980) Show SMILES Clc1cccc2nc3CCCCc3c(NCCCCCCC(=O)NCCc3c[nH]c4ccccc34)c12 Show InChI InChI=1S/C30H35ClN4O/c31-24-12-9-15-27-29(24)30(23-11-5-7-14-26(23)35-27)33-18-8-2-1-3-16-28(36)32-19-17-21-20-34-25-13-6-4-10-22(21)25/h4,6,9-10,12-13,15,20,34H,1-3,5,7-8,11,14,16-19H2,(H,32,36)(H,33,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523387 (CHEMBL4556281) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523377 (CHEMBL4559593) Show SMILES Cl.Cl.NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523375 (CHEMBL4555818) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C31H38ClN5O.2ClH/c32-22-14-15-25-29(19-22)37-28-13-7-5-11-24(28)30(25)34-16-8-2-1-3-9-17-35-31(38)26(33)18-21-20-36-27-12-6-4-10-23(21)27;;/h4,6,10,12,14-15,19-20,26,36H,1-3,5,7-9,11,13,16-18,33H2,(H,34,37)(H,35,38);2*1H/t26-;;/m0../s1	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	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					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	20	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523388 (CHEMBL4556575) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C29H35N5O.2ClH/c30-24(18-20-19-33-25-13-5-2-10-21(20)25)29(35)32-17-9-1-8-16-31-28-22-11-3-6-14-26(22)34-27-15-7-4-12-23(27)28;;/h2-3,5-6,10-11,13-14,19,24,33H,1,4,7-9,12,15-18,30H2,(H,31,34)(H,32,35);2*1H/t24-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523389 (CHEMBL4559477) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C31H39N5O.2ClH/c32-26(20-22-21-35-27-15-7-4-12-23(22)27)31(37)34-19-11-3-1-2-10-18-33-30-24-13-5-8-16-28(24)36-29-17-9-6-14-25(29)30;;/h4-5,7-8,12-13,15-16,21,26,35H,1-3,6,9-11,14,17-20,32H2,(H,33,36)(H,34,37);2*1H/t26-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523383 (CHEMBL4438120) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C27H31N5O.2ClH/c28-22(16-18-17-31-23-11-4-1-8-19(18)23)27(33)30-15-7-14-29-26-20-9-2-5-12-24(20)32-25-13-6-3-10-21(25)26;;/h1-2,4-5,8-9,11-12,17,22,31H,3,6-7,10,13-16,28H2,(H,29,32)(H,30,33);2*1H/t22-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523393 (CHEMBL4466307) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C32H40ClN5O.2ClH/c33-23-15-16-26-30(20-23)38-29-14-8-6-12-25(29)31(26)35-17-9-3-1-2-4-10-18-36-32(39)27(34)19-22-21-37-28-13-7-5-11-24(22)28;;/h5,7,11,13,15-16,20-21,27,37H,1-4,6,8-10,12,14,17-19,34H2,(H,35,38)(H,36,39);2*1H/t27-;;/m0../s1	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	50	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523375 (CHEMBL4555818) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C31H38ClN5O.2ClH/c32-22-14-15-25-29(19-22)37-28-13-7-5-11-24(28)30(25)34-16-8-2-1-3-9-17-35-31(38)26(33)18-21-20-36-27-12-6-4-10-23(21)27;;/h4,6,10,12,14-15,19-20,26,36H,1-3,5,7-9,11,13,16-18,33H2,(H,34,37)(H,35,38);2*1H/t26-;;/m0../s1	PDB MMDB 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 Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523379 (CHEMBL4467355) Show SMILES Cl.Cl.COc1ccc2nc3CCCCc3c(NCCCCCCNC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c2c1 |r| Show InChI InChI=1S/C31H39N5O2.2ClH/c1-38-22-14-15-29-25(19-22)30(24-11-5-7-13-28(24)36-29)33-16-8-2-3-9-17-34-31(37)26(32)18-21-20-35-27-12-6-4-10-23(21)27;;/h4,6,10,12,14-15,19-20,26,35H,2-3,5,7-9,11,13,16-18,32H2,1H3,(H,33,36)(H,34,37);2*1H/t26-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50265253 ((S)-2-amino-3-(1H-indol-3-yl)-N-(2-(1,2,3,4-tetrah...) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C26H29N5O/c27-21(15-17-16-30-22-10-4-1-7-18(17)22)26(32)29-14-13-28-25-19-8-2-5-11-23(19)31-24-12-6-3-9-20(24)25/h1-2,4-5,7-8,10-11,16,21,30H,3,6,9,12-15,27H2,(H,28,31)(H,29,32)/t21-/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	56	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523373 (CHEMBL4552440) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C28H32ClN5O.2ClH/c29-19-11-12-22-26(16-19)34-25-10-4-2-8-21(25)27(22)31-13-5-6-14-32-28(35)23(30)15-18-17-33-24-9-3-1-7-20(18)24;;/h1,3,7,9,11-12,16-17,23,33H,2,4-6,8,10,13-15,30H2,(H,31,34)(H,32,35);2*1H/t23-;;/m0../s1	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	62	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523371 (CHEMBL4456435) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C32H41N5O.2ClH/c33-27(21-23-22-36-28-16-8-5-13-24(23)28)32(38)35-20-12-4-2-1-3-11-19-34-31-25-14-6-9-17-29(25)37-30-18-10-7-15-26(30)31;;/h5-6,8-9,13-14,16-17,22,27,36H,1-4,7,10-12,15,18-21,33H2,(H,34,37)(H,35,38);2*1H/t27-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523386 (CHEMBL4541558) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C27H30ClN5O.2ClH/c28-18-10-11-21-25(15-18)33-24-9-4-2-7-20(24)26(21)30-12-5-13-31-27(34)22(29)14-17-16-32-23-8-3-1-6-19(17)23;;/h1,3,6,8,10-11,15-16,22,32H,2,4-5,7,9,12-14,29H2,(H,30,33)(H,31,34);2*1H/t22-;;/m0../s1	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	70	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523382 (CHEMBL4563209) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C29H34ClN5O.2ClH/c30-20-12-13-23-27(17-20)35-26-11-5-3-9-22(26)28(23)32-14-6-1-7-15-33-29(36)24(31)16-19-18-34-25-10-4-2-8-21(19)25;;/h2,4,8,10,12-13,17-18,24,34H,1,3,5-7,9,11,14-16,31H2,(H,32,35)(H,33,36);2*1H/t24-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523371 (CHEMBL4456435) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C32H41N5O.2ClH/c33-27(21-23-22-36-28-16-8-5-13-24(23)28)32(38)35-20-12-4-2-1-3-11-19-34-31-25-14-6-9-17-29(25)37-30-18-10-7-15-26(30)31;;/h5-6,8-9,13-14,16-17,22,27,36H,1-4,7,10-12,15,18-21,33H2,(H,34,37)(H,35,38);2*1H/t27-;;/m0../s1	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	76	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523382 (CHEMBL4563209) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C29H34ClN5O.2ClH/c30-20-12-13-23-27(17-20)35-26-11-5-3-9-22(26)28(23)32-14-6-1-7-15-33-29(36)24(31)16-19-18-34-25-10-4-2-8-21(19)25;;/h2,4,8,10,12-13,17-18,24,34H,1,3,5-7,9,11,14-16,31H2,(H,32,35)(H,33,36);2*1H/t24-;;/m0../s1	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	76	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523380 (CHEMBL4586157) Show SMILES Cl.Cl.COc1ccc2nc3CCCCc3c(NCCCCCCCNC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c2c1 |r| Show InChI InChI=1S/C32H41N5O2.2ClH/c1-39-23-15-16-30-26(20-23)31(25-12-6-8-14-29(25)37-30)34-17-9-3-2-4-10-18-35-32(38)27(33)19-22-21-36-28-13-7-5-11-24(22)28;;/h5,7,11,13,15-16,20-21,27,36H,2-4,6,8-10,12,14,17-19,33H2,1H3,(H,34,37)(H,35,38);2*1H/t27-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					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	80	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523389 (CHEMBL4559477) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C31H39N5O.2ClH/c32-26(20-22-21-35-27-15-7-4-12-23(22)27)31(37)34-19-11-3-1-2-10-18-33-30-24-13-5-8-16-28(24)36-29-17-9-6-14-25(29)30;;/h4-5,7-8,12-13,15-16,21,26,35H,1-3,6,9-11,14,17-20,32H2,(H,33,36)(H,34,37);2*1H/t26-;;/m0../s1	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	120	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523373 (CHEMBL4552440) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C28H32ClN5O.2ClH/c29-19-11-12-22-26(16-19)34-25-10-4-2-8-21(25)27(22)31-13-5-6-14-32-28(35)23(30)15-18-17-33-24-9-3-1-7-20(18)24;;/h1,3,7,9,11-12,16-17,23,33H,2,4-6,8,10,13-15,30H2,(H,31,34)(H,32,35);2*1H/t23-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50099602 (CHEMBL3343931) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI	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	120	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523384 (CHEMBL4459416) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C28H33N5O.2ClH/c29-23(17-19-18-32-24-12-4-1-9-20(19)24)28(34)31-16-8-7-15-30-27-21-10-2-5-13-25(21)33-26-14-6-3-11-22(26)27;;/h1-2,4-5,9-10,12-13,18,23,32H,3,6-8,11,14-17,29H2,(H,30,33)(H,31,34);2*1H/t23-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	123	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523392 (CHEMBL4582203) Show SMILES Cl.Cl.COc1ccc2nc3CCCCc3c(NCCCCCCCCNC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c2c1 |r| Show InChI InChI=1S/C33H43N5O2.2ClH/c1-40-24-16-17-31-27(21-24)32(26-13-7-9-15-30(26)38-31)35-18-10-4-2-3-5-11-19-36-33(39)28(34)20-23-22-37-29-14-8-6-12-25(23)29;;/h6,8,12,14,16-17,21-22,28,37H,2-5,7,9-11,13,15,18-20,34H2,1H3,(H,35,38)(H,36,39);2*1H/t28-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523391 (CHEMBL4449083) Show SMILES Cl.Cl.N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m1../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523393 (CHEMBL4466307) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C32H40ClN5O.2ClH/c33-23-15-16-26-30(20-23)38-29-14-8-6-12-25(29)31(26)35-17-9-3-1-2-4-10-18-36-32(39)27(34)19-22-21-37-28-13-7-5-11-24(22)28;;/h5,7,11,13,15-16,20-21,27,37H,1-4,6,8-10,12,14,17-19,34H2,(H,35,38)(H,36,39);2*1H/t27-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523386 (CHEMBL4541558) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C27H30ClN5O.2ClH/c28-18-10-11-21-25(15-18)33-24-9-4-2-7-20(24)26(21)30-12-5-13-31-27(34)22(29)14-17-16-32-23-8-3-1-6-19(17)23;;/h1,3,6,8,10-11,15-16,22,32H,2,4-5,7,9,12-14,29H2,(H,30,33)(H,31,34);2*1H/t22-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523381 (CHEMBL4444822) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C26H28ClN5O.2ClH/c27-17-9-10-20-24(14-17)32-23-8-4-2-6-19(23)25(20)29-11-12-30-26(33)21(28)13-16-15-31-22-7-3-1-5-18(16)22;;/h1,3,5,7,9-10,14-15,21,31H,2,4,6,8,11-13,28H2,(H,29,32)(H,30,33);2*1H/t21-;;/m0../s1	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	160	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523394 (CHEMBL4448188) Show SMILES Clc1ccc2c(NCCCCCC(=O)NCCc3cc4ccccc4[nH]3)c3CCCCc3nc2c1 Show InChI InChI=1S/C29H33ClN4O/c30-21-13-14-24-27(19-21)34-26-11-6-4-9-23(26)29(24)32-16-7-1-2-12-28(35)31-17-15-22-18-20-8-3-5-10-25(20)33-22/h3,5,8,10,13-14,18-19,33H,1-2,4,6-7,9,11-12,15-17H2,(H,31,35)(H,32,34)	PDB MMDB 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 Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523374 (CHEMBL4472570) Show SMILES Cl.Cl.COc1ccc2nc3CCCCc3c(NCCCCCNC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c2c1 |r| Show InChI InChI=1S/C30H37N5O2.2ClH/c1-37-21-13-14-28-24(18-21)29(23-10-4-6-12-27(23)35-28)32-15-7-2-8-16-33-30(36)25(31)17-20-19-34-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,34H,2,4,6-8,10,12,15-17,31H2,1H3,(H,32,35)(H,33,36);2*1H/t25-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523388 (CHEMBL4556575) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C29H35N5O.2ClH/c30-24(18-20-19-33-25-13-5-2-10-21(20)25)29(35)32-17-9-1-8-16-31-28-22-11-3-6-14-26(22)34-27-15-7-4-12-23(27)28;;/h2-3,5-6,10-11,13-14,19,24,33H,1,4,7-9,12,15-18,30H2,(H,31,34)(H,32,35);2*1H/t24-;;/m0../s1	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	320	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					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 Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50523381 (CHEMBL4444822) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C26H28ClN5O.2ClH/c27-17-9-10-20-24(14-17)32-23-8-4-2-6-19(23)25(20)29-11-12-30-26(33)21(28)13-16-15-31-22-7-3-1-5-18(16)22;;/h1,3,5,7,9-10,14-15,21,31H,2,4,6,8,11-13,28H2,(H,29,32)(H,30,33);2*1H/t21-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523372 (CHEMBL4538398) Show SMILES Cl.Cl.COc1ccc2nc3CCCCc3c(NCCNC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c2c1 |r| Show InChI InChI=1S/C27H31N5O2.2ClH/c1-34-18-10-11-25-21(15-18)26(20-7-3-5-9-24(20)32-25)29-12-13-30-27(33)22(28)14-17-16-31-23-8-4-2-6-19(17)23;;/h2,4,6,8,10-11,15-16,22,31H,3,5,7,9,12-14,28H2,1H3,(H,29,32)(H,30,33);2*1H/t22-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50523385 (CHEMBL4475391) Show SMILES Cl.Cl.COc1ccc2nc3CCCCc3c(NCCCCNC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c2c1 |r| Show InChI InChI=1S/C29H35N5O2.2ClH/c1-36-20-12-13-27-23(17-20)28(22-9-3-5-11-26(22)34-27)31-14-6-7-15-32-29(35)24(30)16-19-18-33-25-10-4-2-8-21(19)25;;/h2,4,8,10,12-13,17-18,24,33H,3,5-7,9,11,14-16,30H2,1H3,(H,31,34)(H,32,35);2*1H/t24-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	520	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50028685 (CHEMBL3356536) Show SMILES Oc1cccc2C(=O)C(NCCNc3c4CCCCc4nc4cc(Cl)ccc34)=CC(=O)c12 |c:30| Show InChI InChI=1S/C25H22ClN3O3/c26-14-8-9-16-19(12-14)29-18-6-2-1-4-15(18)24(16)28-11-10-27-20-13-22(31)23-17(25(20)32)5-3-7-21(23)30/h3,5,7-9,12-13,27,30H,1-2,4,6,10-11H2,(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	540	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523383 (CHEMBL4438120) Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C27H31N5O.2ClH/c28-22(16-18-17-31-23-11-4-1-8-19(18)23)27(33)30-15-7-14-29-26-20-9-2-5-12-24(20)32-25-13-6-3-10-21(25)26;;/h1-2,4-5,8-9,11-12,17,22,31H,3,6-7,10,13-16,28H2,(H,29,32)(H,30,33);2*1H/t22-;;/m0../s1	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	580	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523374 (CHEMBL4472570) Show SMILES Cl.Cl.COc1ccc2nc3CCCCc3c(NCCCCCNC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c2c1 |r| Show InChI InChI=1S/C30H37N5O2.2ClH/c1-37-21-13-14-28-24(18-21)29(23-10-4-6-12-27(23)35-28)32-15-7-2-8-16-33-30(36)25(31)17-20-19-34-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,34H,2,4,6-8,10,12,15-17,31H2,1H3,(H,32,35)(H,33,36);2*1H/t25-;;/m0../s1	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	620	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Rattus norvegicus)	BDBM50209245 (CHEMBL247378) Show SMILES [O-][N+](=O)c1cccc2cn[nH]c12 Show InChI InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50265253 ((S)-2-amino-3-(1H-indol-3-yl)-N-(2-(1,2,3,4-tetrah...) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C26H29N5O/c27-21(15-17-16-30-22-10-4-1-7-18(17)22)26(32)29-14-13-28-25-19-8-2-5-11-23(19)31-24-12-6-3-9-20(24)25/h1-2,4-5,7-8,10-11,16,21,30H,3,6,9,12-15,27H2,(H,28,31)(H,29,32)/t21-/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	730	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523379 (CHEMBL4467355) Show SMILES Cl.Cl.COc1ccc2nc3CCCCc3c(NCCCCCCNC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c2c1 |r| Show InChI InChI=1S/C31H39N5O2.2ClH/c1-38-22-14-15-29-25(19-22)30(24-11-5-7-13-28(24)36-29)33-16-8-2-3-9-17-34-31(37)26(32)18-21-20-35-27-12-6-4-10-23(21)27;;/h4,6,10,12,14-15,19-20,26,35H,2-3,5,7-9,11,13,16-18,32H2,1H3,(H,33,36)(H,34,37);2*1H/t26-;;/m0../s1	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	940	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50523380 (CHEMBL4586157) Show SMILES Cl.Cl.COc1ccc2nc3CCCCc3c(NCCCCCCCNC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c2c1 |r| Show InChI InChI=1S/C32H41N5O2.2ClH/c1-39-23-15-16-30-26(20-23)31(25-12-6-8-14-29(25)37-30)34-17-9-3-2-4-10-18-35-32(38)27(33)19-22-21-36-28-13-7-5-11-24(22)28;;/h5,7,11,13,15-16,20-21,27,36H,2-4,6,8-10,12,14,17-19,33H2,1H3,(H,34,37)(H,35,38);2*1H/t27-;;/m0../s1	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	980	n/a	n/a	n/a	n/a	n/a	n/a
University of Hradec Kralove Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Eur J Med Chem 168: 491-514 (2019) Article DOI: 10.1016/j.ejmech.2019.02.021 BindingDB Entry DOI: 10.7270/Q2RV0S3X
					More data for this Ligand-Target Pair

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