Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50001871   

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))	BDBM50449479 (CHEMBL4168520) Show SMILES [O-]S(=O)(=O)C(F)(F)F.CN(C)C(=O)Oc1cccc2[n+](C)cc(cc12)C(=O)NCCOCCOCCN1C(=O)c2ccccc2C1=O Show InChI InChI=1S/C28H30N4O7/c1-30(2)28(36)39-24-10-6-9-23-22(24)17-19(18-31(23)3)25(33)29-11-13-37-15-16-38-14-12-32-26(34)20-7-4-5-8-21(20)27(32)35/h4-10,17-18H,11-16H2,1-3H3/p+1	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	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449482 (CHEMBL4176452) Show SMILES [I-].COCCNC(=O)c1c[n+](C)c2cccc(OC(=O)N(C)C)c2c1 Show InChI InChI=1S/C17H21N3O4/c1-19(2)17(22)24-15-7-5-6-14-13(15)10-12(11-20(14)3)16(21)18-8-9-23-4/h5-7,10-11H,8-9H2,1-4H3/p+1	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	20	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449485 (CHEMBL4160280) Show SMILES [I-].CN(C)C(=O)Oc1cccc2[n+](C)cc(cc12)C(=O)NC1CCCCC1 Show InChI InChI=1S/C20H25N3O3/c1-22(2)20(25)26-18-11-7-10-17-16(18)12-14(13-23(17)3)19(24)21-15-8-5-4-6-9-15/h7,10-13,15H,4-6,8-9H2,1-3H3/p+1	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	20	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50238212 (CHEMBL4077952) Show SMILES COC(=O)c1c[n+](C)c2cccc(OC(=O)N(C)C)c2c1 Show InChI InChI=1S/C15H17N2O4/c1-16(2)15(19)21-13-7-5-6-12-11(13)8-10(9-17(12)3)14(18)20-4/h5-9H,1-4H3/q+1	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	20	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449483 (CHEMBL4168588) Show SMILES [I-].CN(C)C(=O)Oc1cccc2[n+](C)cc(cc12)C(=O)Nc1ccccc1 Show InChI InChI=1S/C20H19N3O3/c1-22(2)20(25)26-18-11-7-10-17-16(18)12-14(13-23(17)3)19(24)21-15-8-5-4-6-9-15/h4-13H,1-3H3/p+1	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	30	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449489 (CHEMBL4165100) Show SMILES COS([O-])(=O)=O.CN(C)C(=O)Oc1cccc2[n+](C)cc(cc12)C(=O)NCCOCCO Show InChI InChI=1S/C18H23N3O5/c1-20(2)18(24)26-16-6-4-5-15-14(16)11-13(12-21(15)3)17(23)19-7-9-25-10-8-22/h4-6,11-12,22H,7-10H2,1-3H3/p+1	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	37	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449478 (CHEMBL4171947) Show SMILES [I-].CC(C)NC(=O)c1c[n+](C)c2cccc(OC(=O)N(C)C)c2c1 Show InChI InChI=1S/C17H21N3O3/c1-11(2)18-16(21)12-9-13-14(20(5)10-12)7-6-8-15(13)23-17(22)19(3)4/h6-11H,1-5H3/p+1	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	58	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449486 (CHEMBL4164761) Show SMILES [I-].CNC(=O)c1c[n+](C)c2cccc(OC(=O)N(C)C)c2c1 Show InChI InChI=1S/C15H17N3O3/c1-16-14(19)10-8-11-12(18(4)9-10)6-5-7-13(11)21-15(20)17(2)3/h5-9H,1-4H3/p+1	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	77	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449484 (CHEMBL4168198) Show SMILES [I-].COC(=O)CNC(=O)c1c[n+](C)c2cccc(OC(=O)N(C)C)c2c1 Show InChI InChI=1S/C17H19N3O5/c1-19(2)17(23)25-14-7-5-6-13-12(14)8-11(10-20(13)3)16(22)18-9-15(21)24-4/h5-8,10H,9H2,1-4H3/p+1	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	93	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449492 (CHEMBL4177075) Show SMILES [I-].CN(C)C(=O)Oc1cccc2[n+](C)cc(cc12)C(=O)N(C)C Show InChI InChI=1S/C16H20N3O3/c1-17(2)15(20)11-9-12-13(19(5)10-11)7-6-8-14(12)22-16(21)18(3)4/h6-10H,1-5H3/q+1	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	154	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449487 (CHEMBL4175384) Show SMILES [I-].CC[n+]1cc(cc2c(OC(=O)N(C)C)cccc12)C(=O)NC Show InChI InChI=1S/C16H19N3O3/c1-5-19-10-11(15(20)17-2)9-12-13(19)7-6-8-14(12)22-16(21)18(3)4/h6-10H,5H2,1-4H3/p+1	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	314	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449488 (CHEMBL4166257) Show SMILES [Br-].CNC(=O)c1c[n+](Cc2ccccc2)c2cccc(OC(=O)N(C)C)c2c1 Show InChI InChI=1S/C21H21N3O3/c1-22-20(25)16-12-17-18(10-7-11-19(17)27-21(26)23(2)3)24(14-16)13-15-8-5-4-6-9-15/h4-12,14H,13H2,1-3H3/p+1	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	1.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449494 (CHEMBL4161805) Show SMILES [I-].CN(C)C(=O)Oc1cccc2[n+](C)c(C)c(C(=O)N(C)C)c(C)c12 Show InChI InChI=1S/C18H24N3O3/c1-11-15(17(22)19(3)4)12(2)21(7)13-9-8-10-14(16(11)13)24-18(23)20(5)6/h8-10H,1-7H3/q+1	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449481 (CHEMBL4171941) Show SMILES [I-].CC(C)NC(=O)c1c[n+](C)c2cccc(OC(=O)N3CCCC3)c2c1 Show InChI InChI=1S/C19H23N3O3/c1-13(2)20-18(23)14-11-15-16(21(3)12-14)7-6-8-17(15)25-19(24)22-9-4-5-10-22/h6-8,11-13H,4-5,9-10H2,1-3H3/p+1	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449490 (CHEMBL4173000) Show SMILES CN(C)C(=O)Oc1cccc2N(C)C=C(Cc12)C(=O)NCCOCCOCCN1C(=O)c2ccccc2C1=O |c:13| Show InChI InChI=1S/C28H32N4O7/c1-30(2)28(36)39-24-10-6-9-23-22(24)17-19(18-31(23)3)25(33)29-11-13-37-15-16-38-14-12-32-26(34)20-7-4-5-8-21(20)27(32)35/h4-10,18H,11-17H2,1-3H3,(H,29,33)	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449480 (CHEMBL4161343) Show SMILES [I-].CCN(C)C(=O)Oc1cccc2[n+](C)cc(cc12)C(=O)NC(C)C Show InChI InChI=1S/C18H23N3O3/c1-6-20(4)18(23)24-16-9-7-8-15-14(16)10-13(11-21(15)5)17(22)19-12(2)3/h7-12H,6H2,1-5H3/p+1	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449491 (CHEMBL4176380) Show SMILES [I-].C[n+]1cc(cc2c(O)cccc12)C(=O)NCCOCCOCCN1C(=O)c2ccccc2C1=O Show InChI InChI=1S/C25H25N3O6/c1-27-16-17(15-20-21(27)7-4-8-22(20)29)23(30)26-9-11-33-13-14-34-12-10-28-24(31)18-5-2-3-6-19(18)25(28)32/h2-8,15-16H,9-14H2,1H3,(H,26,30)/p+1	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449477 (CHEMBL4162999) Show SMILES [I-].CN(C)C(=O)Oc1cccc2[n+](C)c(C)c(cc12)C(=O)N(C)C Show InChI InChI=1S/C17H22N3O3/c1-11-12(16(21)18(2)3)10-13-14(20(11)6)8-7-9-15(13)23-17(22)19(4)5/h7-10H,1-6H3/q+1	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449493 (CHEMBL4173704) Show SMILES [I-].CN(C)C(=O)Oc1cccc2[n+](C)cc(C(=O)N(C)C)c(C)c12 Show InChI InChI=1S/C17H22N3O3/c1-11-12(16(21)18(2)3)10-20(6)13-8-7-9-14(15(11)13)23-17(22)19(4)5/h7-10H,1-6H3/q+1	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...				Eur J Med Chem 155: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.05.057 BindingDB Entry DOI: 10.7270/Q2Q52S5C
					More data for this Ligand-Target Pair