Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with all data for entry = 50003266   

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
Cholinesterase (Homo sapiens (Human))	BDBM50468733 (CHEMBL4294570) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2cccc(O)c2n1 Show InChI InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Competitive inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468736 (CHEMBL4283585) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2cccnc2c1O Show InChI InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-12-11-22-10-5-13-30-27(22)28(26)34)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Competitive inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50431886 (CHEMBL1413473) Show SMILES CC(=O)NC1=NN(C(C)=O)C(C)(S1)c1ccccc1 |t:4| Show InChI InChI=1S/C13H15N3O2S/c1-9(17)14-12-15-16(10(2)18)13(3,19-12)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine as substrate preincubated for 300 secs followed by substrate addition and measured for ...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468744 (CHEMBL4280947) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cc2ccccc2oc1=O Show InChI InChI=1S/C29H35N3O3/c1-30(2)14-15-32(28(33)26-18-24-11-5-6-12-27(24)35-29(26)34)20-21-8-7-13-31(19-21)25-16-22-9-3-4-10-23(22)17-25/h3-6,9-12,18,21,25H,7-8,13-17,19-20H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468733 (CHEMBL4294570) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2cccc(O)c2n1 Show InChI InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468736 (CHEMBL4283585) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2cccnc2c1O Show InChI InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-12-11-22-10-5-13-30-27(22)28(26)34)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468741 (CHEMBL4291165) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cc(O)c2cccc(O)c2n1 Show InChI InChI=1S/C29H36N4O3/c1-31(2)13-14-33(29(36)25-17-27(35)24-10-5-11-26(34)28(24)30-25)19-20-7-6-12-32(18-20)23-15-21-8-3-4-9-22(21)16-23/h3-5,8-11,17,20,23,34H,6-7,12-16,18-19H2,1-2H3,(H,30,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of AChE (unknown origin)				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50468739 (CHEMBL4288890) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cc([N+]([O-])=O)c2cccnc2c1O Show InChI InChI=1S/C29H35N5O4/c1-31(2)13-14-33(29(36)25-17-26(34(37)38)24-10-5-11-30-27(24)28(25)35)19-20-7-6-12-32(18-20)23-15-21-8-3-4-9-22(21)16-23/h3-5,8-11,17,20,23,35H,6-7,12-16,18-19H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM11682 (2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...) Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C |r| Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of BChE (unknown origin)				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468731 (CHEMBL4287944) Show SMILES CN(C)CCN(CC1CCCN(Cc2ccc3cccc(O)c3n2)C1)C(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C31H36N4O2/c1-33(2)17-18-35(31(37)27-13-12-24-8-3-4-9-26(24)19-27)21-23-7-6-16-34(20-23)22-28-15-14-25-10-5-11-29(36)30(25)32-28/h3-5,8-15,19,23,36H,6-7,16-18,20-22H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468735 (CHEMBL4288849) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)\C=C\c1ccc(O)cc1 Show InChI InChI=1S/C28H37N3O2/c1-29(2)16-17-31(28(33)14-11-22-9-12-27(32)13-10-22)21-23-6-5-15-30(20-23)26-18-24-7-3-4-8-25(24)19-26/h3-4,7-14,23,26,32H,5-6,15-21H2,1-2H3/b14-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468748 (CHEMBL4277303) Show SMILES CN(C)CCN(CC1CCCN(Cc2csc(Nc3ccccn3)n2)C1)C(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C30H36N6OS/c1-34(2)16-17-36(29(37)26-13-12-24-9-3-4-10-25(24)18-26)20-23-8-7-15-35(19-23)21-27-22-38-30(32-27)33-28-11-5-6-14-31-28/h3-6,9-14,18,22-23H,7-8,15-17,19-21H2,1-2H3,(H,31,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	103	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					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	115	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50468743 (CHEMBL4284357) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cn2cccc(O)c2n1 Show InChI InChI=1S/C27H35N5O2/c1-29(2)13-14-32(27(34)24-19-31-12-6-10-25(33)26(31)28-24)18-20-7-5-11-30(17-20)23-15-21-8-3-4-9-22(21)16-23/h3-4,6,8-10,12,19-20,23,33H,5,7,11,13-18H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	135	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468742 (CHEMBL4287764) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)[C@H]1SCC(=N1)c1ccccc1O |r,c:30| Show InChI InChI=1S/C29H38N4O2S/c1-31(2)14-15-33(29(35)28-30-26(20-36-28)25-11-5-6-12-27(25)34)19-21-8-7-13-32(18-21)24-16-22-9-3-4-10-23(22)17-24/h3-6,9-12,21,24,28,34H,7-8,13-20H2,1-2H3/t21?,28-/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	229	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468732 (CHEMBL4279606) Show SMILES COc1ccc(cc1)C(=O)N(CCN(C)C)CC1CCCN(C1)C1Cc2ccccc2C1 Show InChI InChI=1S/C27H37N3O2/c1-28(2)15-16-30(27(31)22-10-12-26(32-3)13-11-22)20-21-7-6-14-29(19-21)25-17-23-8-4-5-9-24(23)18-25/h4-5,8-13,21,25H,6-7,14-20H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	237	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468737 (CHEMBL4278201) Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2cccnc2c1O Show InChI InChI=1S/C28H33N3O3/c1-34-15-14-31(28(33)25-11-10-21-9-4-12-29-26(21)27(25)32)19-20-6-5-13-30(18-20)24-16-22-7-2-3-8-23(22)17-24/h2-4,7-12,20,24,32H,5-6,13-19H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	266	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of AChE (unknown origin)				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50468747 (CHEMBL4287511) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc(O)cc1O Show InChI InChI=1S/C26H35N3O3/c1-27(2)12-13-29(26(32)24-10-9-23(30)16-25(24)31)18-19-6-5-11-28(17-19)22-14-20-7-3-4-8-21(20)15-22/h3-4,7-10,16,19,22,30-31H,5-6,11-15,17-18H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468734 (CHEMBL4277107) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1csc(Nc2ccccn2)n1 Show InChI InChI=1S/C28H36N6OS/c1-32(2)14-15-34(27(35)25-20-36-28(30-25)31-26-11-5-6-12-29-26)19-21-8-7-13-33(18-21)24-16-22-9-3-4-10-23(22)17-24/h3-6,9-12,20-21,24H,7-8,13-19H2,1-2H3,(H,29,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	635	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468740 (CHEMBL4283974) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2c(ccc(O)c2n1)[N+]([O-])=O Show InChI InChI=1S/C29H35N5O4/c1-31(2)14-15-33(29(36)25-10-9-24-26(34(37)38)11-12-27(35)28(24)30-25)19-20-6-5-13-32(18-20)23-16-21-7-3-4-8-22(21)17-23/h3-4,7-12,20,23,35H,5-6,13-19H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.61E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468746 (CHEMBL4294752) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc(O)cc1 Show InChI InChI=1S/C26H35N3O2/c1-27(2)14-15-29(26(31)21-9-11-25(30)12-10-21)19-20-6-5-13-28(18-20)24-16-22-7-3-4-8-23(22)17-24/h3-4,7-12,20,24,30H,5-6,13-19H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.79E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468745 (CHEMBL4284141) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cccc(O)c1 Show InChI InChI=1S/C26H35N3O2/c1-27(2)13-14-29(26(31)23-10-5-11-25(30)17-23)19-20-7-6-12-28(18-20)24-15-21-8-3-4-9-22(21)16-24/h3-5,8-11,17,20,24,30H,6-7,12-16,18-19H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.49E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM11682 (2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...) Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C |r| Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	n/a	n/a	3.03E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of AChE (unknown origin)				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of BChE (unknown origin)				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468730 (CHEMBL4280532) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1 Show InChI InChI=1S/C33H47N3O3/c1-22-23(2)31-29(24(3)30(22)37)13-14-33(4,39-31)32(38)36(17-16-34(5)6)21-25-10-9-15-35(20-25)28-18-26-11-7-8-12-27(26)19-28/h7-8,11-12,25,28,37H,9-10,13-21H2,1-6H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.92E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of BChE (unknown origin)				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468738 (CHEMBL4292256) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc(O)nc1 Show InChI InChI=1S/C25H34N4O2/c1-27(2)12-13-29(25(31)22-9-10-24(30)26-16-22)18-19-6-5-11-28(17-19)23-14-20-7-3-4-8-21(20)15-23/h3-4,7-10,16,19,23H,5-6,11-15,17-18H2,1-2H3,(H,26,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair