Compile Data Set for Download or QSAR

Found 83 hits with Last Name = 'carvalho' and Initial = 'i'   

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))	BDBM50532207 (CHEMBL4464964) Show SMILES CC(=O)N[C@@H](Cn1cc(nn1)-c1ccccc1)C(=O)NCC1CCN(Cc2ccccc2)CC1 |r| Show InChI InChI=1S/C26H32N6O2/c1-20(33)28-25(19-32-18-24(29-30-32)23-10-6-3-7-11-23)26(34)27-16-21-12-14-31(15-13-21)17-22-8-4-2-5-9-22/h2-11,18,21,25H,12-17,19H2,1H3,(H,27,34)(H,28,33)/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	0.170	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measure...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50464942 (CHEMBL4293015) Show SMILES Cn1cc(CC(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc12 Show InChI InChI=1S/C25H31N3O/c1-27-19-22(23-9-5-6-10-24(23)27)17-25(29)26-14-11-20-12-15-28(16-13-20)18-21-7-3-2-4-8-21/h2-10,19-20H,11-18H2,1H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50271142 (6-Chloro-9-[(3-{4-[(5,6-Dimethoxy-1-oxoindan-2-yl)...) Show SMILES COc1cc2CC(CC3CCN(CCCNc4c5CCCCc5nc5cc(Cl)ccc45)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C33H40ClN3O3/c1-39-30-18-22-17-23(33(38)27(22)20-31(30)40-2)16-21-10-14-37(15-11-21)13-5-12-35-32-25-6-3-4-7-28(25)36-29-19-24(34)8-9-26(29)32/h8-9,18-21,23H,3-7,10-17H2,1-2H3,(H,35,36)	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	0.270	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane				Eur J Med Chem 139: 773-791 (2017) Article DOI: 10.1016/j.ejmech.2017.08.051 BindingDB Entry DOI: 10.7270/Q2XS5XWN
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50464944 (CHEMBL4285818) Show SMILES Brc1ccc2[nH]cc(CC(=O)NCCC3CCN(Cc4ccccc4)CC3)c2c1 Show InChI InChI=1S/C24H28BrN3O/c25-21-6-7-23-22(15-21)20(16-27-23)14-24(29)26-11-8-18-9-12-28(13-10-18)17-19-4-2-1-3-5-19/h1-7,15-16,18,27H,8-14,17H2,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.680	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50464946 (CHEMBL4283651) Show SMILES O=C(Cc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C24H29N3O/c28-24(16-21-17-26-23-9-5-4-8-22(21)23)25-13-10-19-11-14-27(15-12-19)18-20-6-2-1-3-7-20/h1-9,17,19,26H,10-16,18H2,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.870	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50187201 (CHEMBL3824248) Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H31N3O/c29-25(11-10-22-18-27-24-9-5-4-8-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9,18,20,27H,10-17,19H2,(H,26,29)	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	0.890	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50464947 (CHEMBL4277879) Show SMILES Cc1[nH]c2ccccc2c1CC(=O)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H31N3O/c1-19-23(22-9-5-6-10-24(22)27-19)17-25(29)26-14-11-20-12-15-28(16-13-20)18-21-7-3-2-4-8-21/h2-10,20,27H,11-18H2,1H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					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	5.70	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	5.70	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by U...				Eur J Med Chem 139: 773-791 (2017) Article DOI: 10.1016/j.ejmech.2017.08.051 BindingDB Entry DOI: 10.7270/Q2XS5XWN
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	5.70	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50532198 (CHEMBL4520568) Show SMILES N[C@@H](Cn1cc(nn1)-c1ccccc1)C(=O)NCC1CCN(Cc2ccccc2)CC1 |r| Show InChI InChI=1S/C24H30N6O/c25-22(17-30-18-23(27-28-30)21-9-5-2-6-10-21)24(31)26-15-19-11-13-29(14-12-19)16-20-7-3-1-4-8-20/h1-10,18-19,22H,11-17,25H2,(H,26,31)/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	9.90	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measure...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50464943 (CHEMBL4294109) Show SMILES O=C(CCCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C26H33N3O/c30-26(12-6-9-23-19-28-25-11-5-4-10-24(23)25)27-16-13-21-14-17-29(18-15-21)20-22-7-2-1-3-8-22/h1-5,7-8,10-11,19,21,28H,6,9,12-18,20H2,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50277655 (CHEMBL4166300) Show SMILES COc1cc2C\C(=C/C3CCN(Cc4cc(N)c5ccccc5n4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C27H29N3O3/c1-32-25-13-18-12-19(27(31)22(18)15-26(25)33-2)11-17-7-9-30(10-8-17)16-20-14-23(28)21-5-3-4-6-24(21)29-20/h3-6,11,13-15,17H,7-10,12,16H2,1-2H3,(H2,28,29)/b19-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by U...				Eur J Med Chem 139: 773-791 (2017) Article DOI: 10.1016/j.ejmech.2017.08.051 BindingDB Entry DOI: 10.7270/Q2XS5XWN
					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	40	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 m...				Eur J Med Chem 139: 773-791 (2017) Article DOI: 10.1016/j.ejmech.2017.08.051 BindingDB Entry DOI: 10.7270/Q2XS5XWN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50532202 (CHEMBL4446441) Show SMILES C(Sc1nc2ccccc2[nH]1)c1cn(CC2CCN(Cc3ccccc3)CC2)nn1 Show InChI InChI=1S/C23H26N6S/c1-2-6-18(7-3-1)14-28-12-10-19(11-13-28)15-29-16-20(26-27-29)17-30-23-24-21-8-4-5-9-22(21)25-23/h1-9,16,19H,10-15,17H2,(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measure...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					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	230	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by U...				Eur J Med Chem 139: 773-791 (2017) Article DOI: 10.1016/j.ejmech.2017.08.051 BindingDB Entry DOI: 10.7270/Q2XS5XWN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trans-sialidase (Trypanosoma cruzi)	BDBM84698 (Quinolinone derivative, 9) Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C(\C(=C/c2ccc(O)c(O)c2)C(=O)c2ccccc12)c1ccc(O)c(O)c1 Show InChI InChI=1S/C29H23NO7S/c1-17-6-10-20(11-7-17)38(36,37)30-23-5-3-2-4-21(23)29(35)22(14-18-8-12-24(31)26(33)15-18)28(30)19-9-13-25(32)27(34)16-19/h2-16,28,31-34H,1H3/b22-14+	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
University of Sao Paulo Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi trans-sialidase using Trifluoromethylumbelliferyl alpha-sialoside as substrate by UV/visible spectrophotometer				Bioorg Med Chem 25: 6049-6059 (2017) Article DOI: 10.1016/j.bmc.2017.09.042 BindingDB Entry DOI: 10.7270/Q21Z4700
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50464945 (CHEMBL4282414) Show SMILES Cn1cc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc12 Show InChI InChI=1S/C24H29N3O/c1-26-18-22(21-9-5-6-10-23(21)26)24(28)25-14-11-19-12-15-27(16-13-19)17-20-7-3-2-4-8-20/h2-10,18-19H,11-17H2,1H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50277652 (CHEMBL4174269) Show SMILES COc1cc2CC(CC3CCN(Cc4cc(N)c5ccccc5n4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C27H31N3O3/c1-32-25-13-18-12-19(27(31)22(18)15-26(25)33-2)11-17-7-9-30(10-8-17)16-20-14-23(28)21-5-3-4-6-24(21)29-20/h3-6,13-15,17,19H,7-12,16H2,1-2H3,(H2,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	710	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane				Eur J Med Chem 139: 773-791 (2017) Article DOI: 10.1016/j.ejmech.2017.08.051 BindingDB Entry DOI: 10.7270/Q2XS5XWN
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50532208 (CHEMBL4467345) Show SMILES N[C@@H](CCCCn1cc(nn1)-c1ccccc1)C(=O)NCC1CCN(Cc2ccccc2)CC1 |r| Show InChI InChI=1S/C27H36N6O/c28-25(13-7-8-16-33-21-26(30-31-33)24-11-5-2-6-12-24)27(34)29-19-22-14-17-32(18-15-22)20-23-9-3-1-4-10-23/h1-6,9-12,21-22,25H,7-8,13-20,28H2,(H,29,34)/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	970	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measure...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50532206 (CHEMBL4445099) Show SMILES CC(=O)N[C@@H](CCCCn1cc(nn1)-c1ccccc1)C(=O)NCC1CCN(Cc2ccccc2)CC1 |r| Show InChI InChI=1S/C29H38N6O2/c1-23(36)31-27(14-8-9-17-35-22-28(32-33-35)26-12-6-3-7-13-26)29(37)30-20-24-15-18-34(19-16-24)21-25-10-4-2-5-11-25/h2-7,10-13,22,24,27H,8-9,14-21H2,1H3,(H,30,37)(H,31,36)/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	1.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measure...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50464943 (CHEMBL4294109) Show SMILES O=C(CCCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C26H33N3O/c30-26(12-6-9-23-19-28-25-11-5-4-10-24(23)25)27-16-13-21-14-17-29(18-15-21)20-22-7-2-1-3-8-22/h1-5,7-8,10-11,19,21,28H,6,9,12-18,20H2,(H,27,30)	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	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50464944 (CHEMBL4285818) Show SMILES Brc1ccc2[nH]cc(CC(=O)NCCC3CCN(Cc4ccccc4)CC3)c2c1 Show InChI InChI=1S/C24H28BrN3O/c25-21-6-7-23-22(15-21)20(16-27-23)14-24(29)26-11-8-18-9-12-28(13-10-18)17-19-4-2-1-3-5-19/h1-7,15-16,18,27H,8-14,17H2,(H,26,29)	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	1.41E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50464942 (CHEMBL4293015) Show SMILES Cn1cc(CC(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc12 Show InChI InChI=1S/C25H31N3O/c1-27-19-22(23-9-5-6-10-24(23)27)17-25(29)26-14-11-20-12-15-28(16-13-20)18-21-7-3-2-4-8-21/h2-10,19-20H,11-18H2,1H3,(H,26,29)	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	1.42E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50532201 (CHEMBL4557745) Show SMILES CCOc1ccc2[nH]c(SCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)nc2c1 Show InChI InChI=1S/C25H30N6OS/c1-2-32-22-8-9-23-24(14-22)27-25(26-23)33-18-21-17-31(29-28-21)16-20-10-12-30(13-11-20)15-19-6-4-3-5-7-19/h3-9,14,17,20H,2,10-13,15-16,18H2,1H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.91E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measure...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50532200 (CHEMBL4440392) Show SMILES C(Nc1ncnc2ccccc12)c1cn(CC2CCN(Cc3ccccc3)CC2)nn1 Show InChI InChI=1S/C24H27N7/c1-2-6-19(7-3-1)15-30-12-10-20(11-13-30)16-31-17-21(28-29-31)14-25-24-22-8-4-5-9-23(22)26-18-27-24/h1-9,17-18,20H,10-16H2,(H,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measure...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50464946 (CHEMBL4283651) Show SMILES O=C(Cc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C24H29N3O/c28-24(16-21-17-26-23-9-5-4-8-22(21)23)25-13-10-19-11-14-27(15-12-19)18-20-6-2-1-3-7-20/h1-9,17,19,26H,10-16,18H2,(H,25,28)	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	3.55E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50277655 (CHEMBL4166300) Show SMILES COc1cc2C\C(=C/C3CCN(Cc4cc(N)c5ccccc5n4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C27H29N3O3/c1-32-25-13-18-12-19(27(31)22(18)15-26(25)33-2)11-17-7-9-30(10-8-17)16-20-14-23(28)21-5-3-4-6-24(21)29-20/h3-6,11,13-15,17H,7-10,12,16H2,1-2H3,(H2,28,29)/b19-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.69E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane				Eur J Med Chem 139: 773-791 (2017) Article DOI: 10.1016/j.ejmech.2017.08.051 BindingDB Entry DOI: 10.7270/Q2XS5XWN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50532209 (CHEMBL4534345) Show SMILES COc1cc2ncnc(NCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)c2cc1OC Show InChI InChI=1S/C26H31N7O2/c1-34-24-12-22-23(13-25(24)35-2)28-18-29-26(22)27-14-21-17-33(31-30-21)16-20-8-10-32(11-9-20)15-19-6-4-3-5-7-19/h3-7,12-13,17-18,20H,8-11,14-16H2,1-2H3,(H,27,28,29)	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	3.94E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50532200 (CHEMBL4440392) Show SMILES C(Nc1ncnc2ccccc12)c1cn(CC2CCN(Cc3ccccc3)CC2)nn1 Show InChI InChI=1S/C24H27N7/c1-2-6-19(7-3-1)15-30-12-10-20(11-13-30)16-31-17-21(28-29-31)14-25-24-22-8-4-5-9-23(22)26-18-27-24/h1-9,17-18,20H,10-16H2,(H,25,26,27)	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	4.22E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50277650 (CHEMBL4172587) Show SMILES COc1cc2C\C(=C/C3CCN(Cc4cc(N=[N+]=[N-])c5ccccc5n4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C27H27N5O3/c1-34-25-13-18-12-19(27(33)22(18)15-26(25)35-2)11-17-7-9-32(10-8-17)16-20-14-24(30-31-28)21-5-3-4-6-23(21)29-20/h3-6,11,13-15,17H,7-10,12,16H2,1-2H3/b19-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.88E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by U...				Eur J Med Chem 139: 773-791 (2017) Article DOI: 10.1016/j.ejmech.2017.08.051 BindingDB Entry DOI: 10.7270/Q2XS5XWN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50532205 (CHEMBL4574766) Show SMILES O=C1N(Cc2cn(CC3CCN(Cc4ccccc4)CC3)nn2)C(=O)c2ccccc12 Show InChI InChI=1S/C24H25N5O2/c30-23-21-8-4-5-9-22(21)24(31)29(23)17-20-16-28(26-25-20)15-19-10-12-27(13-11-19)14-18-6-2-1-3-7-18/h1-9,16,19H,10-15,17H2	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	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50532199 (CHEMBL4438642) Show SMILES COc1cc2CC(Cc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)C(=O)c2cc1OC Show InChI InChI=1S/C27H32N4O3/c1-33-25-14-21-12-22(27(32)24(21)15-26(25)34-2)13-23-18-31(29-28-23)17-20-8-10-30(11-9-20)16-19-6-4-3-5-7-19/h3-7,14-15,18,20,22H,8-13,16-17H2,1-2H3	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	4.92E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50532204 (CHEMBL4448634) Show SMILES O=C(Cc1c[nH]c2ccccc12)NCc1cn(CC2CCN(Cc3ccccc3)CC2)nn1 Show InChI InChI=1S/C26H30N6O/c33-26(14-22-15-27-25-9-5-4-8-24(22)25)28-16-23-19-32(30-29-23)18-21-10-12-31(13-11-21)17-20-6-2-1-3-7-20/h1-9,15,19,21,27H,10-14,16-18H2,(H,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measure...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50187201 (CHEMBL3824248) Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H31N3O/c29-25(11-10-22-18-27-24-9-5-4-8-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9,18,20,27H,10-17,19H2,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50277651 (CHEMBL4174514) Show SMILES COc1cc2CC(CC3CCN(Cc4cc(Cl)c5ccccc5n4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C27H29ClN2O3/c1-32-25-13-18-12-19(27(31)22(18)15-26(25)33-2)11-17-7-9-30(10-8-17)16-20-14-23(28)21-5-3-4-6-24(21)29-20/h3-6,13-15,17,19H,7-12,16H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.99E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 m...				Eur J Med Chem 139: 773-791 (2017) Article DOI: 10.1016/j.ejmech.2017.08.051 BindingDB Entry DOI: 10.7270/Q2XS5XWN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50464945 (CHEMBL4282414) Show SMILES Cn1cc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc12 Show InChI InChI=1S/C24H29N3O/c1-26-18-22(21-9-5-6-10-23(21)26)24(28)25-14-11-19-12-15-27(16-13-19)17-20-7-3-2-4-8-20/h2-10,18-19H,11-17H2,1H3,(H,25,28)	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	6.11E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50277652 (CHEMBL4174269) Show SMILES COc1cc2CC(CC3CCN(Cc4cc(N)c5ccccc5n4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C27H31N3O3/c1-32-25-13-18-12-19(27(31)22(18)15-26(25)33-2)11-17-7-9-30(10-8-17)16-20-14-23(28)21-5-3-4-6-24(21)29-20/h3-6,13-15,17,19H,7-12,16H2,1-2H3,(H2,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.54E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 m...				Eur J Med Chem 139: 773-791 (2017) Article DOI: 10.1016/j.ejmech.2017.08.051 BindingDB Entry DOI: 10.7270/Q2XS5XWN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50532201 (CHEMBL4557745) Show SMILES CCOc1ccc2[nH]c(SCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)nc2c1 Show InChI InChI=1S/C25H30N6OS/c1-2-32-22-8-9-23-24(14-22)27-25(26-23)33-18-21-17-31(29-28-21)16-20-10-12-30(13-11-20)15-19-6-4-3-5-7-19/h3-9,14,17,20H,2,10-13,15-16,18H2,1H3,(H,26,27)	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	6.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50532203 (CHEMBL4437391) Show SMILES C(N1CCC(Cn2cc(Cc3cccc4ccccc34)nn2)CC1)c1ccccc1 Show InChI InChI=1S/C26H28N4/c1-2-7-21(8-3-1)18-29-15-13-22(14-16-29)19-30-20-25(27-28-30)17-24-11-6-10-23-9-4-5-12-26(23)24/h1-12,20,22H,13-19H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measure...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50464947 (CHEMBL4277879) Show SMILES Cc1[nH]c2ccccc2c1CC(=O)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H31N3O/c1-19-23(22-9-5-6-10-24(22)27-19)17-25(29)26-14-11-20-12-15-28(16-13-20)18-21-7-3-2-4-8-21/h2-10,20,27H,11-18H2,1H3,(H,26,29)	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	7.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50532202 (CHEMBL4446441) Show SMILES C(Sc1nc2ccccc2[nH]1)c1cn(CC2CCN(Cc3ccccc3)CC2)nn1 Show InChI InChI=1S/C23H26N6S/c1-2-6-18(7-3-1)14-28-12-10-19(11-13-28)15-29-16-20(26-27-29)17-30-23-24-21-8-4-5-9-22(21)25-23/h1-9,16,19H,10-15,17H2,(H,24,25)	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	7.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50457242 (CHEMBL4217654) Show SMILES COc1ccc(cc1)-c1ccc(o1)-c1ccccc1 Show InChI InChI=1S/C17H14O2/c1-18-15-9-7-14(8-10-15)17-12-11-16(19-17)13-5-3-2-4-6-13/h2-12H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21 (DE3) pre-incubated for 30 mins using TS2 substrate in pre...				Eur J Med Chem 140: 187-199 (2017) Article DOI: 10.1016/j.ejmech.2017.08.064 BindingDB Entry DOI: 10.7270/Q2R2141M
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50457241 (CHEMBL4212705) Show SMILES COc1cccc(c1)-c1ccc(o1)-c1ccccc1 Show InChI InChI=1S/C17H14O2/c1-18-15-9-5-8-14(12-15)17-11-10-16(19-17)13-6-3-2-4-7-13/h2-12H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21 (DE3) pre-incubated for 30 mins using TS2 substrate in pre...				Eur J Med Chem 140: 187-199 (2017) Article DOI: 10.1016/j.ejmech.2017.08.064 BindingDB Entry DOI: 10.7270/Q2R2141M
					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	9.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 m...				Eur J Med Chem 139: 773-791 (2017) Article DOI: 10.1016/j.ejmech.2017.08.051 BindingDB Entry DOI: 10.7270/Q2XS5XWN
					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	9.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measure...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					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	9.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50277664 (CHEMBL4164010) Show SMILES Clc1cc(CN2CCC(CC2)C=O)nc2ccccc12 Show InChI InChI=1S/C16H17ClN2O/c17-15-9-13(18-16-4-2-1-3-14(15)16)10-19-7-5-12(11-20)6-8-19/h1-4,9,11-12H,5-8,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 m...				Eur J Med Chem 139: 773-791 (2017) Article DOI: 10.1016/j.ejmech.2017.08.051 BindingDB Entry DOI: 10.7270/Q2XS5XWN
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50532205 (CHEMBL4574766) Show SMILES O=C1N(Cc2cn(CC3CCN(Cc4ccccc4)CC3)nn2)C(=O)c2ccccc12 Show InChI InChI=1S/C24H25N5O2/c30-23-21-8-4-5-9-22(21)24(31)29(23)17-20-16-28(26-25-20)15-19-10-12-27(13-11-19)14-18-6-2-1-3-7-18/h1-9,16,19H,10-15,17H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measure...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50532209 (CHEMBL4534345) Show SMILES COc1cc2ncnc(NCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)c2cc1OC Show InChI InChI=1S/C26H31N7O2/c1-34-24-12-22-23(13-25(24)35-2)28-18-29-26(22)27-14-21-17-33(31-30-21)16-20-8-10-32(11-9-20)15-19-6-4-3-5-7-19/h3-7,12-13,17-18,20H,8-11,14-16H2,1-2H3,(H,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measure...				Bioorg Med Chem 27: 931-943 (2019) Article DOI: 10.1016/j.bmc.2018.12.030 BindingDB Entry DOI: 10.7270/Q2XP78D7
					More data for this Ligand-Target Pair

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