Compile Data Set for Download or QSAR

Found 113 hits with Last Name = 'crundwell' and Initial = 'g'   

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
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22859 (1,2-Dione-Based Compound, 16 | 1,2-dihydroaceanthr...) Show SMILES O=c1c2cccc3cc4ccccc4c(c23)c1=O Show InChI InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22857 (1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...) Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12 Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22850 (1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...) Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1 Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	5	-47.4	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22759 (1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...) Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	5.60	-47.1	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22859 (1,2-Dione-Based Compound, 16 | 1,2-dihydroaceanthr...) Show SMILES O=c1c2cccc3cc4ccccc4c(c23)c1=O Show InChI InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	7.70	-46.3	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22759 (1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...) Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM22722 (1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...) Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	14.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22722 (1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...) Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	14.7	-44.7	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22858 (1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...) Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21 Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	15.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171925 (1,2-Bis-(4-bromo-thiophen-2-yl)-ethane-1,2-dione |...) Show SMILES Brc1csc(c1)C(=O)C(=O)c1cc(Br)cs1 Show InChI InChI=1S/C10H4Br2O2S2/c11-5-1-7(15-3-5)9(13)10(14)8-2-6(12)4-16-8/h1-4H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171925 (1,2-Bis-(4-bromo-thiophen-2-yl)-ethane-1,2-dione |...) Show SMILES Brc1csc(c1)C(=O)C(=O)c1cc(Br)cs1 Show InChI InChI=1S/C10H4Br2O2S2/c11-5-1-7(15-3-5)9(13)10(14)8-2-6(12)4-16-8/h1-4H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22853 (1,2-Dione-Based Compound, 10 | 1,2-dihydroacenapht...) Show SMILES O=c1c2cccc3cccc(c23)c1=O Show InChI InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	31	-42.9	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22722 (1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...) Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	45.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22722 (1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...) Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	45.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22857 (1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...) Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12 Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	52	-41.6	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22743 (1,2-bis(4-methoxyphenyl)ethane-1,2-dione | Benzil-...) Show SMILES COc1ccc(cc1)C(=O)C(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	70.2	-40.8	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22850 (1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...) Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1 Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	72	-40.8	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50171924 (1,2-Di-naphthalen-2-yl-ethane-1,2-dione | 1,2-di(n...) Show SMILES O=C(C(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1 Show InChI InChI=1S/C22H14O2/c23-21(19-11-9-15-5-1-3-7-17(15)13-19)22(24)20-12-10-16-6-2-4-8-18(16)14-20/h1-14H	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22858 (1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...) Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21 Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	107	-39.8	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171926 (1,2-Di-pyridin-2-yl-ethane-1,2-dione | 1,2-di(pyri...) Show SMILES O=C(C(=O)c1ccccn1)c1ccccn1 Show InChI InChI=1S/C12H8N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	126	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171926 (1,2-Di-pyridin-2-yl-ethane-1,2-dione | 1,2-di(pyri...) Show SMILES O=C(C(=O)c1ccccn1)c1ccccn1 Show InChI InChI=1S/C12H8N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	126	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22722 (1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...) Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	148	-39.0	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50171926 (1,2-Di-pyridin-2-yl-ethane-1,2-dione | 1,2-di(pyri...) Show SMILES O=C(C(=O)c1ccccn1)c1ccccn1 Show InChI InChI=1S/C12H8N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8H	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	152	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22853 (1,2-Dione-Based Compound, 10 | 1,2-dihydroacenapht...) Show SMILES O=c1c2cccc3cccc(c23)c1=O Show InChI InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	170	-38.6	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM22857 (1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...) Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12 Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171928 (1,2-Bis-(5-bromo-thiophen-2-yl)-ethane-1,2-dione |...) Show SMILES Brc1ccc(s1)C(=O)C(=O)c1ccc(Br)s1 Show InChI InChI=1S/C10H4Br2O2S2/c11-7-3-1-5(15-7)9(13)10(14)6-2-4-8(12)16-6/h1-4H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171928 (1,2-Bis-(5-bromo-thiophen-2-yl)-ethane-1,2-dione |...) Show SMILES Brc1ccc(s1)C(=O)C(=O)c1ccc(Br)s1 Show InChI InChI=1S/C10H4Br2O2S2/c11-7-3-1-5(15-7)9(13)10(14)6-2-4-8(12)16-6/h1-4H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171922 (1,2-Di-thiophen-2-yl-ethane-1,2-dione | 1,2-di(thi...) Show SMILES O=C(C(=O)c1cccs1)c1cccs1 Show InChI InChI=1S/C10H6O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	212	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171922 (1,2-Di-thiophen-2-yl-ethane-1,2-dione | 1,2-di(thi...) Show SMILES O=C(C(=O)c1cccs1)c1cccs1 Show InChI InChI=1S/C10H6O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	212	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50171928 (1,2-Bis-(5-bromo-thiophen-2-yl)-ethane-1,2-dione |...) Show SMILES Brc1ccc(s1)C(=O)C(=O)c1ccc(Br)s1 Show InChI InChI=1S/C10H4Br2O2S2/c11-7-3-1-5(15-7)9(13)10(14)6-2-4-8(12)16-6/h1-4H	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	237	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171924 (1,2-Di-naphthalen-2-yl-ethane-1,2-dione | 1,2-di(n...) Show SMILES O=C(C(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1 Show InChI InChI=1S/C22H14O2/c23-21(19-11-9-15-5-1-3-7-17(15)13-19)22(24)20-12-10-16-6-2-4-8-18(16)14-20/h1-14H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	255	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM22851 (1,2-Dione-Based Compound, 8 | 1,2-dihydronaphthale...) Show SMILES O=C1C=Cc2ccccc2C1=O |c:2| Show InChI InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171921 (1,2-Di-thiophen-3-yl-ethane-1,2-dione | 1,2-di(thi...) Show SMILES O=C(C(=O)c1ccsc1)c1ccsc1 Show InChI InChI=1S/C10H6O2S2/c11-9(7-1-3-13-5-7)10(12)8-2-4-14-6-8/h1-6H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	365	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171921 (1,2-Di-thiophen-3-yl-ethane-1,2-dione | 1,2-di(thi...) Show SMILES O=C(C(=O)c1ccsc1)c1ccsc1 Show InChI InChI=1S/C10H6O2S2/c11-9(7-1-3-13-5-7)10(12)8-2-4-14-6-8/h1-6H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	365	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22848 (1,2-Dione-Based Compound, 5 | 1,2-bis(4-nitropheny...) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C14H8N2O6/c17-13(9-1-5-11(6-2-9)15(19)20)14(18)10-3-7-12(8-4-10)16(21)22/h1-8H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	470	-36.1	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22854 (1,2-Dione-Based Compound, 11 | 5,6-dinitro-1,2-dih...) Show SMILES [O-][N+](=O)c1ccc2c3c(ccc([N+]([O-])=O)c13)c(=O)c2=O Show InChI InChI=1S/C12H4N2O6/c15-11-5-1-3-7(13(17)18)10-8(14(19)20)4-2-6(9(5)10)12(11)16/h1-4H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents	Article PubMed	570	-35.6	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50171925 (1,2-Bis-(4-bromo-thiophen-2-yl)-ethane-1,2-dione |...) Show SMILES Brc1csc(c1)C(=O)C(=O)c1cc(Br)cs1 Show InChI InChI=1S/C10H4Br2O2S2/c11-5-1-7(15-3-5)9(13)10(14)8-2-6(12)4-16-8/h1-4H	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	573	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22854 (1,2-Dione-Based Compound, 11 | 5,6-dinitro-1,2-dih...) Show SMILES [O-][N+](=O)c1ccc2c3c(ccc([N+]([O-])=O)c13)c(=O)c2=O Show InChI InChI=1S/C12H4N2O6/c15-11-5-1-3-7(13(17)18)10-8(14(19)20)4-2-6(9(5)10)12(11)16/h1-4H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents	Article PubMed	620	-35.4	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM22858 (1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...) Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21 Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM22854 (1,2-Dione-Based Compound, 11 | 5,6-dinitro-1,2-dih...) Show SMILES [O-][N+](=O)c1ccc2c3c(ccc([N+]([O-])=O)c13)c(=O)c2=O Show InChI InChI=1S/C12H4N2O6/c15-11-5-1-3-7(13(17)18)10-8(14(19)20)4-2-6(9(5)10)12(11)16/h1-4H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents	Article PubMed	903	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22851 (1,2-Dione-Based Compound, 8 | 1,2-dihydronaphthale...) Show SMILES O=C1C=Cc2ccccc2C1=O |c:2| Show InChI InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	930	-34.4	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50171922 (1,2-Di-thiophen-2-yl-ethane-1,2-dione | 1,2-di(thi...) Show SMILES O=C(C(=O)c1cccs1)c1cccs1 Show InChI InChI=1S/C10H6O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	1.04E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171927 (1,2-Di-furan-2-yl-ethane-1,2-dione | 1,2-di(furan-...) Show SMILES O=C(C(=O)c1ccco1)c1ccco1 Show InChI InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	1.17E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171927 (1,2-Di-furan-2-yl-ethane-1,2-dione | 1,2-di(furan-...) Show SMILES O=C(C(=O)c1ccco1)c1ccco1 Show InChI InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	1.17E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22847 (1,2-Dione-Based Compound, 4 | 1,2-bis(4-ethoxyphen...) Show SMILES CCOc1ccc(cc1)C(=O)C(=O)c1ccc(OCC)cc1 Show InChI InChI=1S/C18H18O4/c1-3-21-15-9-5-13(6-10-15)17(19)18(20)14-7-11-16(12-8-14)22-4-2/h5-12H,3-4H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	1.42E+3	-33.4	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22855 (1,2-Dione-Based Compound, 12 | 1-azatricyclo[6.3.1...) Show SMILES O=C1N2CCCc3cccc(C1=O)c23 Show InChI InChI=1S/C11H9NO2/c13-10-8-5-1-3-7-4-2-6-12(9(7)8)11(10)14/h1,3,5H,2,4,6H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.54E+3	-33.2	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171920 (2-Hydroxy-1,2-di-thiophen-2-yl-ethanone | CHEMBL19...) Show SMILES OC(C(=O)c1cccs1)c1cccs1 Show InChI InChI=1S/C10H8O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	1.66E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50171920 (2-Hydroxy-1,2-di-thiophen-2-yl-ethanone | CHEMBL19...) Show SMILES OC(C(=O)c1cccs1)c1cccs1 Show InChI InChI=1S/C10H8O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	1.66E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM22858 (1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...) Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21 Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.67E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM22728 (2-hydroxy-1,2-diphenylethan-1-one | Benzoin | CHEM...) Show SMILES OC(C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.22E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA				J Med Chem 48: 5543-50 (2005) Article DOI: 10.1021/jm0504196 BindingDB Entry DOI: 10.7270/Q2FB52G3
					More data for this Ligand-Target Pair

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