Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50032657   

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 (Equus caballus (Horse))	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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Bos taurus (bovine))	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 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
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of bovine erythrocyte AChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Equus caballus (Horse))	BDBM50332799 (CHEMBL1629796 | N-(3-Chloro-10H-phenothiazin-10-yl...) Show SMILES CN1CCN(CC(=O)NN2c3ccccc3Sc3cc(Cl)ccc23)CC1 Show InChI InChI=1S/C19H21ClN4OS/c1-22-8-10-23(11-9-22)13-19(25)21-24-15-4-2-3-5-17(15)26-18-12-14(20)6-7-16(18)24/h2-7,12H,8-11,13H2,1H3,(H,21,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50332798 (CHEMBL1629795 | N-(3-Chloro-10H-phenothiazin-10-yl...) Show SMILES CN(C)CCC(=O)NN1c2ccccc2Sc2cc(Cl)ccc12 Show InChI InChI=1S/C17H18ClN3OS/c1-20(2)10-9-17(22)19-21-13-5-3-4-6-15(13)23-16-11-12(18)7-8-14(16)21/h3-8,11H,9-10H2,1-2H3,(H,19,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50332797 (CHEMBL1629794 | N-[2-(10H-Phenothiazin-10-yl)ethyl...) Show SMILES CN1CCN(CC1)NCCN1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C19H24N4S/c1-21-12-14-22(15-13-21)20-10-11-23-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)23/h2-9,20H,10-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM50332802 (1,1'-(4-Chlorodibenzo[b,f][1,4,5]thiadiazepine-5,6...) Show SMILES CC(=O)n1n(C(C)=O)c2c(Cl)cccc2sc2ccccc12 Show InChI InChI=1S/C16H13ClN2O2S/c1-10(20)18-13-7-3-4-8-14(13)22-15-9-5-6-12(17)16(15)19(18)11(2)21/h3-9H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of bovine erythrocyte AChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM50332797 (CHEMBL1629794 | N-[2-(10H-Phenothiazin-10-yl)ethyl...) Show SMILES CN1CCN(CC1)NCCN1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C19H24N4S/c1-21-12-14-22(15-13-21)20-10-11-23-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)23/h2-9,20H,10-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of bovine erythrocyte AChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM50332798 (CHEMBL1629795 | N-(3-Chloro-10H-phenothiazin-10-yl...) Show SMILES CN(C)CCC(=O)NN1c2ccccc2Sc2cc(Cl)ccc12 Show InChI InChI=1S/C17H18ClN3OS/c1-20(2)10-9-17(22)19-21-13-5-3-4-6-15(13)23-16-11-12(18)7-8-14(16)21/h3-8,11H,9-10H2,1-2H3,(H,19,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of bovine erythrocyte AChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM50332800 (CHEMBL1629797 | N-(2-Chloro-10H-phenothiazin-10-yl...) Show SMILES CC(=O)NN1c2ccccc2Sc2ccc(Cl)cc12 Show InChI InChI=1S/C14H11ClN2OS/c1-9(18)16-17-11-4-2-3-5-13(11)19-14-7-6-10(15)8-12(14)17/h2-8H,1H3,(H,16,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of bovine erythrocyte AChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM50332801 (10H-Phenothiazin-10-amine | CHEMBL1629798) Show SMILES NN1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C12H10N2S/c13-14-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of bovine erythrocyte AChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50332800 (CHEMBL1629797 | N-(2-Chloro-10H-phenothiazin-10-yl...) Show SMILES CC(=O)NN1c2ccccc2Sc2ccc(Cl)cc12 Show InChI InChI=1S/C14H11ClN2OS/c1-9(18)16-17-11-4-2-3-5-13(11)19-14-7-6-10(15)8-12(14)17/h2-8H,1H3,(H,16,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50332801 (10H-Phenothiazin-10-amine | CHEMBL1629798) Show SMILES NN1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C12H10N2S/c13-14-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H,13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50332802 (1,1'-(4-Chlorodibenzo[b,f][1,4,5]thiadiazepine-5,6...) Show SMILES CC(=O)n1n(C(C)=O)c2c(Cl)cccc2sc2ccccc12 Show InChI InChI=1S/C16H13ClN2O2S/c1-10(20)18-13-7-3-4-8-14(13)22-15-9-5-6-12(17)16(15)19(18)11(2)21/h3-9H,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM50332799 (CHEMBL1629796 | N-(3-Chloro-10H-phenothiazin-10-yl...) Show SMILES CN1CCN(CC(=O)NN2c3ccccc3Sc3cc(Cl)ccc23)CC1 Show InChI InChI=1S/C19H21ClN4OS/c1-22-8-10-23(11-9-22)13-19(25)21-24-15-4-2-3-5-17(15)26-18-12-14(20)6-7-16(18)24/h2-7,12H,8-11,13H2,1H3,(H,21,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of bovine erythrocyte AChE by Ellman's method				Eur J Med Chem 45: 6152-8 (2010) Article DOI: 10.1016/j.ejmech.2010.09.039 BindingDB Entry DOI: 10.7270/Q2KW5G84
					More data for this Ligand-Target Pair