Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50046379   

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))	BDBM50108994 (CHEMBL3600555) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2ccccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C40H49ClN4/c1-27-22-28-24-29(23-27)38-37(25-28)45-35-17-11-9-15-32(35)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-36-26-30(41)18-19-33(36)39/h9,11,15,17-19,22,26,28-29H,2-8,10,12-14,16,20-21,23-25H2,1H3,(H,42,44)(H,43,45)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...				Bioorg Med Chem 23: 5156-67 (2015) Article DOI: 10.1016/j.bmc.2015.01.031 BindingDB Entry DOI: 10.7270/Q2XS5X57
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50108990 (CHEMBL3600551) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C42H53ClN4/c1-29-24-30-26-31(25-29)40-39(27-30)47-38-28-32(43)20-21-35(38)42(40)45-23-15-9-7-5-3-2-4-6-8-14-22-44-41-33-16-10-12-18-36(33)46-37-19-13-11-17-34(37)41/h10,12,16,18,20-21,24,28,30-31H,2-9,11,13-15,17,19,22-23,25-27H2,1H3,(H,44,46)(H,45,47)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...				Bioorg Med Chem 23: 5156-67 (2015) Article DOI: 10.1016/j.bmc.2015.01.031 BindingDB Entry DOI: 10.7270/Q2XS5X57
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50108991 (CHEMBL3600552) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C42H52Cl2N4/c1-28-22-29-24-30(23-28)40-39(25-29)48-38-27-32(44)17-19-35(38)42(40)46-21-13-9-7-5-3-2-4-6-8-12-20-45-41-33-14-10-11-15-36(33)47-37-26-31(43)16-18-34(37)41/h16-19,22,26-27,29-30H,2-15,20-21,23-25H2,1H3,(H,45,47)(H,46,48)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...				Bioorg Med Chem 23: 5156-67 (2015) Article DOI: 10.1016/j.bmc.2015.01.031 BindingDB Entry DOI: 10.7270/Q2XS5X57
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50108995 (CHEMBL3600556) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2ccccc2c1NCCCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C42H53ClN4/c1-29-24-30-26-31(25-29)40-39(27-30)47-37-19-13-11-17-34(37)42(40)45-23-15-9-7-5-3-2-4-6-8-14-22-44-41-33-16-10-12-18-36(33)46-38-28-32(43)20-21-35(38)41/h11,13,17,19-21,24,28,30-31H,2-10,12,14-16,18,22-23,25-27H2,1H3,(H,44,46)(H,45,47)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...				Bioorg Med Chem 23: 5156-67 (2015) Article DOI: 10.1016/j.bmc.2015.01.031 BindingDB Entry DOI: 10.7270/Q2XS5X57
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50108992 (CHEMBL3600553) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2ccccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C40H50N4/c1-28-24-29-26-30(25-28)38-37(27-29)44-36-21-13-10-18-33(36)40(38)42-23-15-7-5-3-2-4-6-14-22-41-39-31-16-8-11-19-34(31)43-35-20-12-9-17-32(35)39/h8,10-11,13,16,18-19,21,24,29-30H,2-7,9,12,14-15,17,20,22-23,25-27H2,1H3,(H,41,43)(H,42,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...				Bioorg Med Chem 23: 5156-67 (2015) Article DOI: 10.1016/j.bmc.2015.01.031 BindingDB Entry DOI: 10.7270/Q2XS5X57
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50108993 (CHEMBL3600554) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2ccccc2c1NCCCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C42H54N4/c1-30-26-31-28-32(27-30)40-39(29-31)46-38-23-15-12-20-35(38)42(40)44-25-17-9-7-5-3-2-4-6-8-16-24-43-41-33-18-10-13-21-36(33)45-37-22-14-11-19-34(37)41/h10,12-13,15,18,20-21,23,26,31-32H,2-9,11,14,16-17,19,22,24-25,27-29H2,1H3,(H,43,45)(H,44,46)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...				Bioorg Med Chem 23: 5156-67 (2015) Article DOI: 10.1016/j.bmc.2015.01.031 BindingDB Entry DOI: 10.7270/Q2XS5X57
					More data for this Ligand-Target Pair