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14 similar compounds to monomer 50448791

Wt: 286.7
BDBM22803
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Wt: 331.1
BDBM22805
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Wt: 262.3
BDBM22839
Wt: 244.2
BDBM22840
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Wt: 246.2
BDBM22841
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Wt: 266.2
BDBM22797
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Wt: 294.3
BDBM22798
Wt: 280.3
BDBM22799
Wt: 308.3
BDBM22800
Wt: 302.3
BDBM22802
Wt: 306.2
BDBM50342560
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Wt: 353.3
BDBM50448797
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Wt: 335.3
BDBM50448799
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Wt: 259.3
BDBM50448800
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 63 hits for monomerid = 22803,22805,22839,22840,22841,22797,22798,22799,22800,22802,50342560,50448797,50448799,50448800   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Factor XIIa


(Homo sapiens (Human))
BDBM22802
PNG
(1-[(naphthalen-2-ylamino)methyl]-2,3-dihydro-1H-in...)
Show SMILES O=C1N(CNc2ccc3ccccc3c2)c2ccccc2C1=O
Show InChI InChI=1S/C19H14N2O2/c22-18-16-7-3-4-8-17(16)21(19(18)23)12-20-15-10-9-13-5-1-2-6-14(13)11-15/h1-11,20H,12H2
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110 -9.49n/an/an/an/an/a7.425



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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22805
PNG
(1-{[(4-bromophenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES Brc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H11BrN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2
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170 -9.23n/an/an/an/an/a7.425



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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22803
PNG
(1-{[(4-chlorophenyl)amino]methyl}-2,3-dihydro-1H-i...)
Show SMILES Clc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H11ClN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2
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200 -9.13n/an/an/an/an/a7.425



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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22799
PNG
(1-{[(4-ethylphenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES CCc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O2/c1-2-12-7-9-13(10-8-12)18-11-19-15-6-4-3-5-14(15)16(20)17(19)21/h3-10,18H,2,11H2,1H3
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410 -8.71n/an/an/an/an/a7.425



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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22805
PNG
(1-{[(4-bromophenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES Brc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H11BrN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2
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580n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22803
PNG
(1-{[(4-chlorophenyl)amino]methyl}-2,3-dihydro-1H-i...)
Show SMILES Clc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H11ClN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2
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610n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22800
PNG
(1-{[(4-tert-butylphenyl)amino]methyl}-2,3-dihydro-...)
Show SMILES CC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C19H20N2O2/c1-19(2,3)13-8-10-14(11-9-13)20-12-21-16-7-5-4-6-15(16)17(22)18(21)23/h4-11,20H,12H2,1-3H3
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610 -8.47n/an/an/an/an/a7.425



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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22797
PNG
(1-{[(4-methylphenyl)amino]methyl}-2,3-dihydro-1H-i...)
Show SMILES Cc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C16H14N2O2/c1-11-6-8-12(9-7-11)17-10-18-14-5-3-2-4-13(14)15(19)16(18)20/h2-9,17H,10H2,1H3
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1.08E+3 -8.13n/an/an/an/an/a7.425



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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22803
PNG
(1-{[(4-chlorophenyl)amino]methyl}-2,3-dihydro-1H-i...)
Show SMILES Clc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H11ClN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2
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1.12E+3n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22805
PNG
(1-{[(4-bromophenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES Brc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H11BrN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2
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1.25E+3n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22800
PNG
(1-{[(4-tert-butylphenyl)amino]methyl}-2,3-dihydro-...)
Show SMILES CC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C19H20N2O2/c1-19(2,3)13-8-10-14(11-9-13)20-12-21-16-7-5-4-6-15(16)17(22)18(21)23/h4-11,20H,12H2,1-3H3
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1.42E+3n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22798
PNG
(1-{[(2,4,5-trimethylphenyl)amino]methyl}-2,3-dihyd...)
Show SMILES Cc1cc(C)c(NCN2C(=O)C(=O)c3ccccc23)cc1C
Show InChI InChI=1S/C18H18N2O2/c1-11-8-13(3)15(9-12(11)2)19-10-20-16-7-5-4-6-14(16)17(21)18(20)22/h4-9,19H,10H2,1-3H3
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1.62E+3n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22799
PNG
(1-{[(4-ethylphenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES CCc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O2/c1-2-12-7-9-13(10-8-12)18-11-19-15-6-4-3-5-14(15)16(20)17(19)21/h3-10,18H,2,11H2,1H3
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1.88E+3n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22798
PNG
(1-{[(2,4,5-trimethylphenyl)amino]methyl}-2,3-dihyd...)
Show SMILES Cc1cc(C)c(NCN2C(=O)C(=O)c3ccccc23)cc1C
Show InChI InChI=1S/C18H18N2O2/c1-11-8-13(3)15(9-12(11)2)19-10-20-16-7-5-4-6-14(16)17(21)18(20)22/h4-9,19H,10H2,1-3H3
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2.39E+3n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22797
PNG
(1-{[(4-methylphenyl)amino]methyl}-2,3-dihydro-1H-i...)
Show SMILES Cc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C16H14N2O2/c1-11-6-8-12(9-7-11)17-10-18-14-5-3-2-4-13(14)15(19)16(18)20/h2-9,17H,10H2,1H3
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2.65E+3n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22798
PNG
(1-{[(2,4,5-trimethylphenyl)amino]methyl}-2,3-dihyd...)
Show SMILES Cc1cc(C)c(NCN2C(=O)C(=O)c3ccccc23)cc1C
Show InChI InChI=1S/C18H18N2O2/c1-11-8-13(3)15(9-12(11)2)19-10-20-16-7-5-4-6-14(16)17(21)18(20)22/h4-9,19H,10H2,1-3H3
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2.88E+3 -7.55n/an/an/an/an/a7.425



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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22799
PNG
(1-{[(4-ethylphenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES CCc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O2/c1-2-12-7-9-13(10-8-12)18-11-19-15-6-4-3-5-14(15)16(20)17(19)21/h3-10,18H,2,11H2,1H3
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4.04E+3n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22797
PNG
(1-{[(4-methylphenyl)amino]methyl}-2,3-dihydro-1H-i...)
Show SMILES Cc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C16H14N2O2/c1-11-6-8-12(9-7-11)17-10-18-14-5-3-2-4-13(14)15(19)16(18)20/h2-9,17H,10H2,1H3
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7.40E+3n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22798
PNG
(1-{[(2,4,5-trimethylphenyl)amino]methyl}-2,3-dihyd...)
Show SMILES Cc1cc(C)c(NCN2C(=O)C(=O)c3ccccc23)cc1C
Show InChI InChI=1S/C18H18N2O2/c1-11-8-13(3)15(9-12(11)2)19-10-20-16-7-5-4-6-14(16)17(21)18(20)22/h4-9,19H,10H2,1-3H3
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8.29E+3n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50342560
PNG
(1,1'-methylenediindoline-2,3-dione | CHEMBL1770393)
Show SMILES O=C1N(CN2C(=O)C(=O)c3ccccc23)c2ccccc2C1=O
Show InChI InChI=1S/C17H10N2O4/c20-14-10-5-1-3-7-12(10)18(16(14)22)9-19-13-8-4-2-6-11(13)15(21)17(19)23/h1-8H,9H2
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1.00E+4n/an/an/an/an/an/an/an/a



Stanford University

Curated by ChEMBL


Assay Description
Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay


Bioorg Med Chem Lett 21: 2692-6 (2011)

More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22799
PNG
(1-{[(4-ethylphenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES CCc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O2/c1-2-12-7-9-13(10-8-12)18-11-19-15-6-4-3-5-14(15)16(20)17(19)21/h3-10,18H,2,11H2,1H3
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1.23E+4n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22800
PNG
(1-{[(4-tert-butylphenyl)amino]methyl}-2,3-dihydro-...)
Show SMILES CC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C19H20N2O2/c1-19(2,3)13-8-10-14(11-9-13)20-12-21-16-7-5-4-6-15(16)17(22)18(21)23/h4-11,20H,12H2,1-3H3
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1.67E+4n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22797
PNG
(1-{[(4-methylphenyl)amino]methyl}-2,3-dihydro-1H-i...)
Show SMILES Cc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C16H14N2O2/c1-11-6-8-12(9-7-11)17-10-18-14-5-3-2-4-13(14)15(19)16(18)20/h2-9,17H,10H2,1H3
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1.81E+4n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22800
PNG
(1-{[(4-tert-butylphenyl)amino]methyl}-2,3-dihydro-...)
Show SMILES CC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C19H20N2O2/c1-19(2,3)13-8-10-14(11-9-13)20-12-21-16-7-5-4-6-15(16)17(22)18(21)23/h4-11,20H,12H2,1-3H3
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1.89E+4n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22839
PNG
(1-(thiomorpholin-4-ylmethyl)-2,3-dihydro-1H-indole...)
Show SMILES O=C1N(CN2CCSCC2)c2ccccc2C1=O
Show InChI InChI=1S/C13H14N2O2S/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2
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2.22E+4n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22841
PNG
(1-(morpholin-4-ylmethyl)-2,3-dihydro-1H-indole-2,3...)
Show SMILES O=C1N(CN2CCOCC2)c2ccccc2C1=O
Show InChI InChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2
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2.25E+4n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22840
PNG
(1-(piperidin-1-ylmethyl)-2,3-dihydro-1H-indole-2,3...)
Show SMILES O=C1N(CN2CCCCC2)c2ccccc2C1=O
Show InChI InChI=1S/C14H16N2O2/c17-13-11-6-2-3-7-12(11)16(14(13)18)10-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2
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2.74E+4n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22839
PNG
(1-(thiomorpholin-4-ylmethyl)-2,3-dihydro-1H-indole...)
Show SMILES O=C1N(CN2CCSCC2)c2ccccc2C1=O
Show InChI InChI=1S/C13H14N2O2S/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2
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9.89E+4n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22841
PNG
(1-(morpholin-4-ylmethyl)-2,3-dihydro-1H-indole-2,3...)
Show SMILES O=C1N(CN2CCOCC2)c2ccccc2C1=O
Show InChI InChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22841
PNG
(1-(morpholin-4-ylmethyl)-2,3-dihydro-1H-indole-2,3...)
Show SMILES O=C1N(CN2CCOCC2)c2ccccc2C1=O
Show InChI InChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22841
PNG
(1-(morpholin-4-ylmethyl)-2,3-dihydro-1H-indole-2,3...)
Show SMILES O=C1N(CN2CCOCC2)c2ccccc2C1=O
Show InChI InChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22841
PNG
(1-(morpholin-4-ylmethyl)-2,3-dihydro-1H-indole-2,3...)
Show SMILES O=C1N(CN2CCOCC2)c2ccccc2C1=O
Show InChI InChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22840
PNG
(1-(piperidin-1-ylmethyl)-2,3-dihydro-1H-indole-2,3...)
Show SMILES O=C1N(CN2CCCCC2)c2ccccc2C1=O
Show InChI InChI=1S/C14H16N2O2/c17-13-11-6-2-3-7-12(11)16(14(13)18)10-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22805
PNG
(1-{[(4-bromophenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES Brc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H11BrN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22803
PNG
(1-{[(4-chlorophenyl)amino]methyl}-2,3-dihydro-1H-i...)
Show SMILES Clc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H11ClN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22802
PNG
(1-[(naphthalen-2-ylamino)methyl]-2,3-dihydro-1H-in...)
Show SMILES O=C1N(CNc2ccc3ccccc3c2)c2ccccc2C1=O
Show InChI InChI=1S/C19H14N2O2/c22-18-16-7-3-4-8-17(16)21(19(18)23)12-20-15-10-9-13-5-1-2-6-14(13)11-15/h1-11,20H,12H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22840
PNG
(1-(piperidin-1-ylmethyl)-2,3-dihydro-1H-indole-2,3...)
Show SMILES O=C1N(CN2CCCCC2)c2ccccc2C1=O
Show InChI InChI=1S/C14H16N2O2/c17-13-11-6-2-3-7-12(11)16(14(13)18)10-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22839
PNG
(1-(thiomorpholin-4-ylmethyl)-2,3-dihydro-1H-indole...)
Show SMILES O=C1N(CN2CCSCC2)c2ccccc2C1=O
Show InChI InChI=1S/C13H14N2O2S/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22805
PNG
(1-{[(4-bromophenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES Brc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H11BrN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2
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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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22803
PNG
(1-{[(4-chlorophenyl)amino]methyl}-2,3-dihydro-1H-i...)
Show SMILES Clc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H11ClN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22800
PNG
(1-{[(4-tert-butylphenyl)amino]methyl}-2,3-dihydro-...)
Show SMILES CC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C19H20N2O2/c1-19(2,3)13-8-10-14(11-9-13)20-12-21-16-7-5-4-6-15(16)17(22)18(21)23/h4-11,20H,12H2,1-3H3
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22799
PNG
(1-{[(4-ethylphenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES CCc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O2/c1-2-12-7-9-13(10-8-12)18-11-19-15-6-4-3-5-14(15)16(20)17(19)21/h3-10,18H,2,11H2,1H3
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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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22798
PNG
(1-{[(2,4,5-trimethylphenyl)amino]methyl}-2,3-dihyd...)
Show SMILES Cc1cc(C)c(NCN2C(=O)C(=O)c3ccccc23)cc1C
Show InChI InChI=1S/C18H18N2O2/c1-11-8-13(3)15(9-12(11)2)19-10-20-16-7-5-4-6-14(16)17(21)18(20)22/h4-9,19H,10H2,1-3H3
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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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22797
PNG
(1-{[(4-methylphenyl)amino]methyl}-2,3-dihydro-1H-i...)
Show SMILES Cc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C16H14N2O2/c1-11-6-8-12(9-7-11)17-10-18-14-5-3-2-4-13(14)15(19)16(18)20/h2-9,17H,10H2,1H3
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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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22840
PNG
(1-(piperidin-1-ylmethyl)-2,3-dihydro-1H-indole-2,3...)
Show SMILES O=C1N(CN2CCCCC2)c2ccccc2C1=O
Show InChI InChI=1S/C14H16N2O2/c17-13-11-6-2-3-7-12(11)16(14(13)18)10-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2
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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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22839
PNG
(1-(thiomorpholin-4-ylmethyl)-2,3-dihydro-1H-indole...)
Show SMILES O=C1N(CN2CCSCC2)c2ccccc2C1=O
Show InChI InChI=1S/C13H14N2O2S/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2
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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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22802
PNG
(1-[(naphthalen-2-ylamino)methyl]-2,3-dihydro-1H-in...)
Show SMILES O=C1N(CNc2ccc3ccccc3c2)c2ccccc2C1=O
Show InChI InChI=1S/C19H14N2O2/c22-18-16-7-3-4-8-17(16)21(19(18)23)12-20-15-10-9-13-5-1-2-6-14(13)11-15/h1-11,20H,12H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22840
PNG
(1-(piperidin-1-ylmethyl)-2,3-dihydro-1H-indole-2,3...)
Show SMILES O=C1N(CN2CCCCC2)c2ccccc2C1=O
Show InChI InChI=1S/C14H16N2O2/c17-13-11-6-2-3-7-12(11)16(14(13)18)10-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22839
PNG
(1-(thiomorpholin-4-ylmethyl)-2,3-dihydro-1H-indole...)
Show SMILES O=C1N(CN2CCSCC2)c2ccccc2C1=O
Show InChI InChI=1S/C13H14N2O2S/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2
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>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22802
PNG
(1-[(naphthalen-2-ylamino)methyl]-2,3-dihydro-1H-in...)
Show SMILES O=C1N(CNc2ccc3ccccc3c2)c2ccccc2C1=O
Show InChI InChI=1S/C19H14N2O2/c22-18-16-7-3-4-8-17(16)21(19(18)23)12-20-15-10-9-13-5-1-2-6-14(13)11-15/h1-11,20H,12H2
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Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/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: 1876-85 (2007)

More data for this
Ligand-Target Pair
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