Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50005616   

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))	BDBM50038733 ((3aS,8aR)-1-ethyl-3a-methyl-1,2,3,3a,8,8a-hexahydr...) Show SMILES CCCCCCNC(=O)Oc1ccc2C[C@H]3N(CC)CC[C@@]3(C)c2c1 Show InChI InChI=1S/C21H32N2O2/c1-4-6-7-8-12-22-20(24)25-17-10-9-16-14-19-21(3,18(16)15-17)11-13-23(19)5-2/h9-10,15,19H,4-8,11-14H2,1-3H3,(H,22,24)/t19-,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human acetylcholinesterase				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50038740 (CHEMBL61274 | Hexyl-carbamic acid 9-methyl-9-aza-t...) Show SMILES CCCCCCNC(=O)Oc1ccc2C3CC(CCN3C)c2c1 Show InChI InChI=1S/C19H28N2O2/c1-3-4-5-6-10-20-19(22)23-15-7-8-16-17(13-15)14-9-11-21(2)18(16)12-14/h7-8,13-14,18H,3-6,9-12H2,1-2H3,(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human acetylcholinesterase				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10972 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human acetylcholinesterase				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50038740 (CHEMBL61274 | Hexyl-carbamic acid 9-methyl-9-aza-t...) Show SMILES CCCCCCNC(=O)Oc1ccc2C3CC(CCN3C)c2c1 Show InChI InChI=1S/C19H28N2O2/c1-3-4-5-6-10-20-19(22)23-15-7-8-16-17(13-15)14-9-11-21(2)18(16)12-14/h7-8,13-14,18H,3-6,9-12H2,1-2H3,(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	122	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibitory activity against acetylcholinesterase in mice at the dose of 5.0 mg/kg via peroral administration				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50038732 (CHEMBL413549 | Hexyl-carbamic acid 9-ethyl-9-aza-t...) Show SMILES CCCCCCNC(=O)Oc1ccc2C3CC(CCN3CC)c2c1 Show InChI InChI=1S/C20H30N2O2/c1-3-5-6-7-11-21-20(23)24-16-8-9-17-18(14-16)15-10-12-22(4-2)19(17)13-15/h8-9,14-15,19H,3-7,10-13H2,1-2H3,(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human acetylcholinesterase				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50004000 ((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...) Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r| Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank PubMed	n/a	n/a	128	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human acetylcholinesterase				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50038736 (CHEMBL64633 | Hexyl-carbamic acid 9-ethyl-1-methyl...) Show SMILES CCCCCCNC(=O)Oc1ccc2C3CC(C)(CCN3CC)c2c1 Show InChI InChI=1S/C21H32N2O2/c1-4-6-7-8-12-22-20(24)25-16-9-10-17-18(14-16)21(3)11-13-23(5-2)19(17)15-21/h9-10,14,19H,4-8,11-13,15H2,1-3H3,(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	133	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human acetylcholinesterase				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50038731 (1,2,3,4-Tetrahydro-acridine | CHEMBL292518) Show SMILES C1CCc2nc3ccccc3cc2C1 Show InChI InChI=1S/C13H13N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1,3,5,7,9H,2,4,6,8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	136	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibitory activity against acetylcholinesterase in mice at the dose of 6.6 mg/kg via intraperitoneal administration				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50038734 (CHEMBL64529 | Heptyl-carbamic acid 9-methyl-9-aza-...) Show SMILES CCCCCCCNC(=O)Oc1ccc2C3CC(CCN3C)c2c1 Show InChI InChI=1S/C20H30N2O2/c1-3-4-5-6-7-11-21-20(23)24-16-8-9-17-18(14-16)15-10-12-22(2)19(17)13-15/h8-9,14-15,19H,3-7,10-13H2,1-2H3,(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	143	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human acetylcholinesterase				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50038740 (CHEMBL61274 | Hexyl-carbamic acid 9-methyl-9-aza-t...) Show SMILES CCCCCCNC(=O)Oc1ccc2C3CC(CCN3C)c2c1 Show InChI InChI=1S/C19H28N2O2/c1-3-4-5-6-10-20-19(22)23-15-7-8-16-17(13-15)14-9-11-21(2)18(16)12-14/h7-8,13-14,18H,3-6,9-12H2,1-2H3,(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	148	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibitory activity against acetylcholinesterase in mice at the dose of 1.2 mg/kg via intraperitoneal administration				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM10972 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	148	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibitory activity against acetylcholinesterase in mice at the dose of 4.8 mg/kg via intraperitoneal administration				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50038733 ((3aS,8aR)-1-ethyl-3a-methyl-1,2,3,3a,8,8a-hexahydr...) Show SMILES CCCCCCNC(=O)Oc1ccc2C[C@H]3N(CC)CC[C@@]3(C)c2c1 Show InChI InChI=1S/C21H32N2O2/c1-4-6-7-8-12-22-20(24)25-17-10-9-16-14-19-21(3,18(16)15-17)11-13-23(19)5-2/h9-10,15,19H,4-8,11-14H2,1-3H3,(H,22,24)/t19-,21+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	148	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibitory activity against acetylcholinesterase in mice at the dose of 0.8 mg/kg via intraperitoneal administration				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50038738 (CHEMBL292421 | Heptyl-carbamic acid 9-ethyl-9-aza-...) Show SMILES CCCCCCCNC(=O)Oc1ccc2C3CC(CCN3CC)c2c1 Show InChI InChI=1S/C21H32N2O2/c1-3-5-6-7-8-12-22-21(24)25-17-9-10-18-19(15-17)16-11-13-23(4-2)20(18)14-16/h9-10,15-16,20H,3-8,11-14H2,1-2H3,(H,22,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	153	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibitory activity against acetylcholinesterase in mice at the dose of 4.4 mg/kg via intraperitoneal administration				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50038732 (CHEMBL413549 | Hexyl-carbamic acid 9-ethyl-9-aza-t...) Show SMILES CCCCCCNC(=O)Oc1ccc2C3CC(CCN3CC)c2c1 Show InChI InChI=1S/C20H30N2O2/c1-3-5-6-7-11-21-20(23)24-16-8-9-17-18(14-16)15-10-12-22(4-2)19(17)13-15/h8-9,14-15,19H,3-7,10-13H2,1-2H3,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	156	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibitory activity against acetylcholinesterase in mice at the dose of 1.8 mg/kg via intraperitoneal administration				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50038734 (CHEMBL64529 | Heptyl-carbamic acid 9-methyl-9-aza-...) Show SMILES CCCCCCCNC(=O)Oc1ccc2C3CC(CCN3C)c2c1 Show InChI InChI=1S/C20H30N2O2/c1-3-4-5-6-7-11-21-20(23)24-16-8-9-17-18(14-16)15-10-12-22(2)19(17)13-15/h8-9,14-15,19H,3-7,10-13H2,1-2H3,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	159	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibitory activity against acetylcholinesterase in mice at the dose of 3.6 mg/kg via intraperitoneal administration				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50038737 (CHEMBL302168 | Heptyl-carbamic acid 9-ethyl-1-meth...) Show SMILES CCCCCCCNC(=O)Oc1ccc2C3CC(C)(CCN3CC)c2c1 Show InChI InChI=1S/C22H34N2O2/c1-4-6-7-8-9-13-23-21(25)26-17-10-11-18-19(15-17)22(3)12-14-24(5-2)20(18)16-22/h10-11,15,20H,4-9,12-14,16H2,1-3H3,(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	159	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human acetylcholinesterase				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50038738 (CHEMBL292421 | Heptyl-carbamic acid 9-ethyl-9-aza-...) Show SMILES CCCCCCCNC(=O)Oc1ccc2C3CC(CCN3CC)c2c1 Show InChI InChI=1S/C21H32N2O2/c1-3-5-6-7-8-12-22-21(24)25-17-9-10-18-19(15-17)16-11-13-23(4-2)20(18)14-16/h9-10,15-16,20H,3-8,11-14H2,1-2H3,(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	169	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human acetylcholinesterase				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50038735 (CHEMBL60379 | Methyl-carbamic acid 9-ethyl-9-aza-t...) Show SMILES CCN1CCC2CC1c1ccc(OC(=O)NC)cc21 Show InChI InChI=1S/C15H20N2O2/c1-3-17-7-6-10-8-14(17)12-5-4-11(9-13(10)12)19-15(18)16-2/h4-5,9-10,14H,3,6-8H2,1-2H3,(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	171	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human acetylcholinesterase				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50038739 (Butyl-carbamic acid 9-ethyl-9-aza-tricyclo[6.3.1.0...) Show SMILES CCCCNC(=O)Oc1ccc2C3CC(CCN3CC)c2c1 Show InChI InChI=1S/C18H26N2O2/c1-3-5-9-19-18(21)22-14-6-7-15-16(12-14)13-8-10-20(4-2)17(15)11-13/h6-7,12-13,17H,3-5,8-11H2,1-2H3,(H,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	206	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human acetylcholinesterase				J Med Chem 37: 1996-2000 (1994) BindingDB Entry DOI: 10.7270/Q2BZ654H
					More data for this Ligand-Target Pair