Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 1115   

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 (Rattus norvegicus (rat))	BDBM8979 (CHEMBL486901 | N-[2-(1-benzylpiperidin-4-yl)ethyl]...) Show SMILES O=C(CNc1c2CCCCc2nc2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C29H36N4O/c34-28(30-17-14-22-15-18-33(19-16-22)21-23-8-2-1-3-9-23)20-31-29-24-10-4-6-12-26(24)32-27-13-7-5-11-25(27)29/h1-4,6,8-10,12,22H,5,7,11,13-21H2,(H,30,34)(H,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	8.0	25
Shanghai Institute of Materia Medica					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The appearance of product was monitored at 412 nm for 5 min us...				Bioorg Med Chem Lett 14: 4639-42 (2004) Article DOI: 10.1016/j.bmcl.2004.07.005 BindingDB Entry DOI: 10.7270/Q23X84VR
					More data for this Ligand-Target Pair
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM8980 (N-[(1-benzylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetr...) Show SMILES O=C(CNc1c2CCCCc2nc2ccccc12)NCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C28H34N4O/c33-27(29-18-21-14-16-32(17-15-21)20-22-8-2-1-3-9-22)19-30-28-23-10-4-6-12-25(23)31-26-13-7-5-11-24(26)28/h1-4,6,8-10,12,21H,5,7,11,13-20H2,(H,29,33)(H,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10.2	n/a	n/a	n/a	n/a	8.0	25
Shanghai Institute of Materia Medica					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The appearance of product was monitored at 412 nm for 5 min us...				Bioorg Med Chem Lett 14: 4639-42 (2004) Article DOI: 10.1016/j.bmcl.2004.07.005 BindingDB Entry DOI: 10.7270/Q23X84VR
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Rattus norvegicus (rat))	BDBM8980 (N-[(1-benzylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetr...) Show SMILES O=C(CNc1c2CCCCc2nc2ccccc12)NCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C28H34N4O/c33-27(29-18-21-14-16-32(17-15-21)20-22-8-2-1-3-9-22)19-30-28-23-10-4-6-12-25(23)31-26-13-7-5-11-24(26)28/h1-4,6,8-10,12,21H,5,7,11,13-20H2,(H,29,33)(H,30,31)	Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.4	n/a	n/a	n/a	n/a	8.0	25
Shanghai Institute of Materia Medica					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The appearance of product was monitored at 412 nm for 5 min us...				Bioorg Med Chem Lett 14: 4639-42 (2004) Article DOI: 10.1016/j.bmcl.2004.07.005 BindingDB Entry DOI: 10.7270/Q23X84VR
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Rattus norvegicus (rat))	BDBM8979 (CHEMBL486901 | N-[2-(1-benzylpiperidin-4-yl)ethyl]...) Show SMILES O=C(CNc1c2CCCCc2nc2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C29H36N4O/c34-28(30-17-14-22-15-18-33(19-16-22)21-23-8-2-1-3-9-23)20-31-29-24-10-4-6-12-26(24)32-27-13-7-5-11-25(27)29/h1-4,6,8-10,12,22H,5,7,11,13-21H2,(H,30,34)(H,31,32)	Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	76	n/a	n/a	n/a	n/a	8.0	25
Shanghai Institute of Materia Medica					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The appearance of product was monitored at 412 nm for 5 min us...				Bioorg Med Chem Lett 14: 4639-42 (2004) Article DOI: 10.1016/j.bmcl.2004.07.005 BindingDB Entry DOI: 10.7270/Q23X84VR
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Rattus norvegicus (rat))	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)	Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	92	n/a	n/a	n/a	n/a	8.0	25
Shanghai Institute of Materia Medica					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The appearance of product was monitored at 412 nm for 5 min us...				Bioorg Med Chem Lett 14: 4639-42 (2004) Article DOI: 10.1016/j.bmcl.2004.07.005 BindingDB Entry DOI: 10.7270/Q23X84VR
					More data for this Ligand-Target Pair
Acetylcholinesterase (Rattus norvegicus (rat))	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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	223	n/a	n/a	n/a	n/a	8.0	25
Shanghai Institute of Materia Medica					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The appearance of product was monitored at 412 nm for 5 min us...				Bioorg Med Chem Lett 14: 4639-42 (2004) Article DOI: 10.1016/j.bmcl.2004.07.005 BindingDB Entry DOI: 10.7270/Q23X84VR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM8982 (N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2,3-dihydro...) Show SMILES O=C(CNC1CCc2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H33N3O/c29-25(18-27-24-11-10-22-8-4-5-9-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9,20,24,27H,10-19H2,(H,26,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	8.0	25
Shanghai Institute of Materia Medica					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The appearance of product was monitored at 412 nm for 5 min us...				Bioorg Med Chem Lett 14: 4639-42 (2004) Article DOI: 10.1016/j.bmcl.2004.07.005 BindingDB Entry DOI: 10.7270/Q23X84VR
					More data for this Ligand-Target Pair
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM8981 (N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-[(3,4-dimeth...) Show SMILES COc1ccc(cc1OC)C(=O)NCC(=O)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H33N3O4/c1-31-22-9-8-21(16-23(22)32-2)25(30)27-17-24(29)26-13-10-19-11-14-28(15-12-19)18-20-6-4-3-5-7-20/h3-9,16,19H,10-15,17-18H2,1-2H3,(H,26,29)(H,27,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	662	n/a	n/a	n/a	n/a	8.0	25
Shanghai Institute of Materia Medica					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The appearance of product was monitored at 412 nm for 5 min us...				Bioorg Med Chem Lett 14: 4639-42 (2004) Article DOI: 10.1016/j.bmcl.2004.07.005 BindingDB Entry DOI: 10.7270/Q23X84VR
					More data for this Ligand-Target Pair
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM8983 (N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-{5H,10H-inde...) Show SMILES O=C(CNC1c2ccccc2-c2[nH]c3ccccc3c12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C31H34N4O/c36-28(32-17-14-22-15-18-35(19-16-22)21-23-8-2-1-3-9-23)20-33-30-24-10-4-5-11-25(24)31-29(30)26-12-6-7-13-27(26)34-31/h1-13,22,30,33-34H,14-21H2,(H,32,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	869	n/a	n/a	n/a	n/a	8.0	25
Shanghai Institute of Materia Medica					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The appearance of product was monitored at 412 nm for 5 min us...				Bioorg Med Chem Lett 14: 4639-42 (2004) Article DOI: 10.1016/j.bmcl.2004.07.005 BindingDB Entry DOI: 10.7270/Q23X84VR
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Rattus norvegicus (rat))	BDBM8982 (N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2,3-dihydro...) Show SMILES O=C(CNC1CCc2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H33N3O/c29-25(18-27-24-11-10-22-8-4-5-9-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9,20,24,27H,10-19H2,(H,26,29)	Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.92E+3	n/a	n/a	n/a	n/a	8.0	25
Shanghai Institute of Materia Medica					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The appearance of product was monitored at 412 nm for 5 min us...				Bioorg Med Chem Lett 14: 4639-42 (2004) Article DOI: 10.1016/j.bmcl.2004.07.005 BindingDB Entry DOI: 10.7270/Q23X84VR
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Rattus norvegicus (rat))	BDBM8983 (N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-{5H,10H-inde...) Show SMILES O=C(CNC1c2ccccc2-c2[nH]c3ccccc3c12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C31H34N4O/c36-28(32-17-14-22-15-18-35(19-16-22)21-23-8-2-1-3-9-23)20-33-30-24-10-4-5-11-25(24)31-29(30)26-12-6-7-13-27(26)34-31/h1-13,22,30,33-34H,14-21H2,(H,32,36)	Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.78E+4	n/a	n/a	n/a	n/a	8.0	25
Shanghai Institute of Materia Medica					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The appearance of product was monitored at 412 nm for 5 min us...				Bioorg Med Chem Lett 14: 4639-42 (2004) Article DOI: 10.1016/j.bmcl.2004.07.005 BindingDB Entry DOI: 10.7270/Q23X84VR
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Rattus norvegicus (rat))	BDBM8981 (N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-[(3,4-dimeth...) Show SMILES COc1ccc(cc1OC)C(=O)NCC(=O)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H33N3O4/c1-31-22-9-8-21(16-23(22)32-2)25(30)27-17-24(29)26-13-10-19-11-14-28(15-12-19)18-20-6-4-3-5-7-20/h3-9,16,19H,10-15,17-18H2,1-2H3,(H,26,29)(H,27,30)	Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.92E+4	n/a	n/a	n/a	n/a	8.0	25
Shanghai Institute of Materia Medica					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The appearance of product was monitored at 412 nm for 5 min us...				Bioorg Med Chem Lett 14: 4639-42 (2004) Article DOI: 10.1016/j.bmcl.2004.07.005 BindingDB Entry DOI: 10.7270/Q23X84VR
					More data for this Ligand-Target Pair