Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50000087   

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 (Homo sapiens (Human))	BDBM199186 (N-(3,4-Dimethoxybenzyl)-1,2,3,4-tetrahydroacridin-...) Show SMILES COc1ccc(CNc2c3CCCCc3nc3ccccc23)cc1OC Show InChI InChI=1S/C22H24N2O2/c1-25-20-12-11-15(13-21(20)26-2)14-23-22-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)22/h3,5,7,9,11-13H,4,6,8,10,14H2,1-2H3,(H,23,24)	PDB MMDB 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
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM199201 (6-Chloro-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro...) Show SMILES Clc1ccc2c(NCc3ccccn3)c3CCCCc3nc2c1 Show InChI InChI=1S/C19H18ClN3/c20-13-8-9-16-18(11-13)23-17-7-2-1-6-15(17)19(16)22-12-14-5-3-4-10-21-14/h3-5,8-11H,1-2,6-7,12H2,(H,22,23)	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	90	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM151585 (US11739089, Compound Ketoconazole | US8987315, Ket...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP3A4 expressed in insect cells using DBOMF as substrate pretreated for 10 mins followed by substrate addition measu...				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM199201 (6-Chloro-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro...) Show SMILES Clc1ccc2c(NCc3ccccn3)c3CCCCc3nc2c1 Show InChI InChI=1S/C19H18ClN3/c20-13-8-9-16-18(11-13)23-17-7-2-1-6-15(17)19(16)22-12-14-5-3-4-10-21-14/h3-5,8-11H,1-2,6-7,12H2,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM199197 (6-Chloro-N-(3,4-dimethoxyphenethyl)-1,2,3,4-tetrah...) Show SMILES COc1ccc(CCNc2c3CCCCc3nc3cc(Cl)ccc23)cc1OC Show InChI InChI=1S/C23H25ClN2O2/c1-27-21-10-7-15(13-22(21)28-2)11-12-25-23-17-5-3-4-6-19(17)26-20-14-16(24)8-9-18(20)23/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,25,26)	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	600	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM199190 (6-Chloro-N-(3,4-dimethoxybenzyl)-1,2,3,4-tetrahydr...) Show SMILES COc1ccc(CNc2c3CCCCc3nc3cc(Cl)ccc23)cc1OC Show InChI InChI=1S/C22H23ClN2O2/c1-26-20-10-7-14(11-21(20)27-2)13-24-22-16-5-3-4-6-18(16)25-19-12-15(23)8-9-17(19)22/h7-12H,3-6,13H2,1-2H3,(H,24,25)	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	800	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM199190 (6-Chloro-N-(3,4-dimethoxybenzyl)-1,2,3,4-tetrahydr...) Show SMILES COc1ccc(CNc2c3CCCCc3nc3cc(Cl)ccc23)cc1OC Show InChI InChI=1S/C22H23ClN2O2/c1-26-20-10-7-14(11-21(20)27-2)13-24-22-16-5-3-4-6-18(16)25-19-12-15(23)8-9-17(19)22/h7-12H,3-6,13H2,1-2H3,(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM199201 (6-Chloro-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro...) Show SMILES Clc1ccc2c(NCc3ccccn3)c3CCCCc3nc2c1 Show InChI InChI=1S/C19H18ClN3/c20-13-8-9-16-18(11-13)23-17-7-2-1-6-15(17)19(16)22-12-14-5-3-4-10-21-14/h3-5,8-11H,1-2,6-7,12H2,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM199197 (6-Chloro-N-(3,4-dimethoxyphenethyl)-1,2,3,4-tetrah...) Show SMILES COc1ccc(CCNc2c3CCCCc3nc3cc(Cl)ccc23)cc1OC Show InChI InChI=1S/C23H25ClN2O2/c1-27-21-10-7-15(13-22(21)28-2)11-12-25-23-17-5-3-4-6-19(17)26-20-14-16(24)8-9-18(20)23/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM199186 (N-(3,4-Dimethoxybenzyl)-1,2,3,4-tetrahydroacridin-...) Show SMILES COc1ccc(CNc2c3CCCCc3nc3ccccc23)cc1OC Show InChI InChI=1S/C22H24N2O2/c1-25-20-12-11-15(13-21(20)26-2)14-23-22-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)22/h3,5,7,9,11-13H,4,6,8,10,14H2,1-2H3,(H,23,24)	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	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM199186 (N-(3,4-Dimethoxybenzyl)-1,2,3,4-tetrahydroacridin-...) Show SMILES COc1ccc(CNc2c3CCCCc3nc3ccccc23)cc1OC Show InChI InChI=1S/C22H24N2O2/c1-25-20-12-11-15(13-21(20)26-2)14-23-22-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)22/h3,5,7,9,11-13H,4,6,8,10,14H2,1-2H3,(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description In vitro inhibition of Angiotensin I converting enzyme in Hog plasma				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM199190 (6-Chloro-N-(3,4-dimethoxybenzyl)-1,2,3,4-tetrahydr...) Show SMILES COc1ccc(CNc2c3CCCCc3nc3cc(Cl)ccc23)cc1OC Show InChI InChI=1S/C22H23ClN2O2/c1-26-20-10-7-14(11-21(20)27-2)13-24-22-16-5-3-4-6-18(16)25-19-12-15(23)8-9-17(19)22/h7-12H,3-6,13H2,1-2H3,(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1A2 expressed in insect cells using EOMCC as substrate pretreated for 10 mins followed by substrate addition measu...				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM199201 (6-Chloro-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro...) Show SMILES Clc1ccc2c(NCc3ccccn3)c3CCCCc3nc2c1 Show InChI InChI=1S/C19H18ClN3/c20-13-8-9-16-18(11-13)23-17-7-2-1-6-15(17)19(16)22-12-14-5-3-4-10-21-14/h3-5,8-11H,1-2,6-7,12H2,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM199190 (6-Chloro-N-(3,4-dimethoxybenzyl)-1,2,3,4-tetrahydr...) Show SMILES COc1ccc(CNc2c3CCCCc3nc3cc(Cl)ccc23)cc1OC Show InChI InChI=1S/C22H23ClN2O2/c1-26-20-10-7-14(11-21(20)27-2)13-24-22-16-5-3-4-6-18(16)25-19-12-15(23)8-9-17(19)22/h7-12H,3-6,13H2,1-2H3,(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.38E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM199197 (6-Chloro-N-(3,4-dimethoxyphenethyl)-1,2,3,4-tetrah...) Show SMILES COc1ccc(CCNc2c3CCCCc3nc3cc(Cl)ccc23)cc1OC Show InChI InChI=1S/C23H25ClN2O2/c1-27-21-10-7-15(13-22(21)28-2)11-12-25-23-17-5-3-4-6-19(17)26-20-14-16(24)8-9-18(20)23/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1A2 expressed in insect cells using EOMCC as substrate pretreated for 10 mins followed by substrate addition measu...				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM199186 (N-(3,4-Dimethoxybenzyl)-1,2,3,4-tetrahydroacridin-...) Show SMILES COc1ccc(CNc2c3CCCCc3nc3ccccc23)cc1OC Show InChI InChI=1S/C22H24N2O2/c1-25-20-12-11-15(13-21(20)26-2)14-23-22-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)22/h3,5,7,9,11-13H,4,6,8,10,14H2,1-2H3,(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1A2 expressed in insect cells using EOMCC as substrate pretreated for 10 mins followed by substrate addition measu...				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP3A4 expressed in insect cells using DBOMF as substrate pretreated for 10 mins followed by substrate addition measu...				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair