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14 similar compounds to monomer 50133625

Compile data set for download or QSAR
Wt: 486.5
BDBM22845
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Wt: 237.2
BDBM22794
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Wt: 271.6
BDBM22795
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Wt: 306.1
BDBM22796
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Wt: 285.7
BDBM67057
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Wt: 334.1
BDBM89226
Wt: 340.5
BDBM89227
Wt: 195.6
BDBM50055223
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Wt: 251.2
BDBM50133616
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Wt: 306.1
BDBM50133622
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Wt: 301.7
BDBM50133634
Wt: 339.6
BDBM50258723
Wt: 301.7
BDBM50258573
Wt: 285.7
BDBM50448803
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 57 hits for monomerid = 22845,22794,22795,22796,67057,89226,89227,50055223,50133616,50133622,50133634,50258723,50258573,50448803   
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
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22845
PNG
(1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)me...)
Show SMILES O=C1N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc45)cc3)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C31H22N2O4/c34-28-24-5-1-3-7-26(24)32(30(28)36)18-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)19-33-27-8-4-2-6-25(27)29(35)31(33)37/h1-16H,17-19H2
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6n/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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22845
PNG
(1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)me...)
Show SMILES O=C1N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc45)cc3)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C31H22N2O4/c34-28-24-5-1-3-7-26(24)32(30(28)36)18-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)19-33-27-8-4-2-6-25(27)29(35)31(33)37/h1-16H,17-19H2
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8n/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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22845
PNG
(1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)me...)
Show SMILES O=C1N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc45)cc3)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C31H22N2O4/c34-28-24-5-1-3-7-26(24)32(30(28)36)18-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)19-33-27-8-4-2-6-25(27)29(35)31(33)37/h1-16H,17-19H2
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10n/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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22795
PNG
(1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
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25n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


J Nat Prod 76: 36-44 (2013)


Article DOI: 10.1021/np300628a
BindingDB Entry DOI: 10.7270/Q2VX0HWJ
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22795
PNG
(1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
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25n/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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22796
PNG
(1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indo...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1Cl
Show InChI InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2
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31n/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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22795
PNG
(1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
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32 -10.2n/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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens (Human))
BDBM22795
PNG
(1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
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32n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human iCE using o-NPA as substrate by spectrophotometric assay


J Nat Prod 76: 36-44 (2013)


Article DOI: 10.1021/np300628a
BindingDB Entry DOI: 10.7270/Q2VX0HWJ
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22796
PNG
(1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indo...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1Cl
Show InChI InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2
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65n/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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22796
PNG
(1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indo...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1Cl
Show InChI InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2
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67 -9.78n/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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22795
PNG
(1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
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750n/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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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870 -8.26n/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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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1.20E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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1.70E+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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22845
PNG
(1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)me...)
Show SMILES O=C1N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc45)cc3)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C31H22N2O4/c34-28-24-5-1-3-7-26(24)32(30(28)36)18-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)19-33-27-8-4-2-6-25(27)29(35)31(33)37/h1-16H,17-19H2
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3.28E+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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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4.00E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22796
PNG
(1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indo...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1Cl
Show InChI InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2
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1.26E+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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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1.50E+4n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of human ALDH2 using propionaldehyde as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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1.90E+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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22795
PNG
(1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
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2.19E+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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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3.40E+4n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Noncompetitive/mixed type inhibition of human ALDH2 by Lineweaver-Burk plot analysis in presence of NAD+


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM22796
PNG
(1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indo...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1Cl
Show InChI InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2
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4.82E+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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055223
PNG
(5-Chloro-1-methyl-1H-indole-2,3-dione | CHEMBL3443...)
Show SMILES CN1C(=O)C(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C9H6ClNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3
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5.90E+4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22845
PNG
(1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)me...)
Show SMILES O=C1N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc45)cc3)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C31H22N2O4/c34-28-24-5-1-3-7-26(24)32(30(28)36)18-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)19-33-27-8-4-2-6-25(27)29(35)31(33)37/h1-16H,17-19H2
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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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22795
PNG
(1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,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)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50133634
PNG
(5-Chloro-1-(3-methoxy-benzyl)-1H-indole-2,3-dione ...)
Show SMILES COc1cccc(CN2C(=O)C(=O)c3cc(Cl)ccc23)c1
Show InChI InChI=1S/C16H12ClNO3/c1-21-12-4-2-3-10(7-12)9-18-14-6-5-11(17)8-13(14)15(19)16(18)20/h2-8H,9H2,1H3
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n/an/a 3.46E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory activity was tested against Falcipain-2


Bioorg Med Chem Lett 13: 3527-30 (2003)


Article DOI: 10.1016/s0960-894x(03)00756-x
BindingDB Entry DOI: 10.7270/Q2SQ8ZSX
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (Human))
BDBM89227
PNG
(6-chloranyl-1-[(3,4-dichlorophenyl)methyl]indole-2...)
Show SMILES Clc1ccc2C(=O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c2c1
Show InChI InChI=1S/C15H8Cl3NO2/c16-9-2-3-10-13(6-9)19(15(21)14(10)20)7-8-1-4-11(17)12(18)5-8/h1-6H,7H2
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n/an/a 4.34E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2CZ35RR
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (Human))
BDBM89226
PNG
(1-(3,4-dichlorobenzyl)-4,6-dimethyl-isatin | 1-[(3...)
Show SMILES Cc1cc2N(Cc3ccc(Cl)c(Cl)c3)C(=O)C(=O)c2c(C)c1
Show InChI InChI=1S/C17H13Cl2NO2/c1-9-5-10(2)15-14(6-9)20(17(22)16(15)21)8-11-3-4-12(18)13(19)7-11/h3-7H,8H2,1-2H3
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n/an/a 2.01E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2CZ35RR
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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n/an/an/an/a 10n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay


Bioorg Med Chem Lett 25: 384-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.011
BindingDB Entry DOI: 10.7270/Q24X59D5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50133616
PNG
(1-Benzoyl-1H-indole-2,3-dione | CHEMBL118830)
Show SMILES O=C(N1C(=O)C(=O)c2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H9NO3/c17-13-11-8-4-5-9-12(11)16(15(13)19)14(18)10-6-2-1-3-7-10/h1-9H
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n/an/a 1.00E+5n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory activity against T. brucei rhodensiense cysteine protease rhodesain


Bioorg Med Chem Lett 13: 3527-30 (2003)


Article DOI: 10.1016/s0960-894x(03)00756-x
BindingDB Entry DOI: 10.7270/Q2SQ8ZSX
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50133622
PNG
(5-Chloro-1-(4-chloro-benzyl)-1H-indole-2,3-dione |...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc23)cc1
Show InChI InChI=1S/C15H9Cl2NO2/c16-10-3-1-9(2-4-10)8-18-13-6-5-11(17)7-12(13)14(19)15(18)20/h1-7H,8H2
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain


Bioorg Med Chem Lett 13: 3527-30 (2003)


Article DOI: 10.1016/s0960-894x(03)00756-x
BindingDB Entry DOI: 10.7270/Q2SQ8ZSX
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50258723
PNG
(7-chloro-1-(4-(trifluoromethyl)benzyl)indoline-2,3...)
Show SMILES FC(F)(F)c1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
Show InChI InChI=1S/C16H9ClF3NO2/c17-12-3-1-2-11-13(12)21(15(23)14(11)22)8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2
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n/an/an/an/a 3.20E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Activation of rat muscarinic M1 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellul...


J Med Chem 52: 3445-8 (2009)


Article DOI: 10.1021/jm900286j
BindingDB Entry DOI: 10.7270/Q23B601Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50258723
PNG
(7-chloro-1-(4-(trifluoromethyl)benzyl)indoline-2,3...)
Show SMILES FC(F)(F)c1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
Show InChI InChI=1S/C16H9ClF3NO2/c17-12-3-1-2-11-13(12)21(15(23)14(11)22)8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2
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n/an/an/an/a 2.11E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracell...


J Med Chem 52: 3445-8 (2009)


Article DOI: 10.1021/jm900286j
BindingDB Entry DOI: 10.7270/Q23B601Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50258723
PNG
(7-chloro-1-(4-(trifluoromethyl)benzyl)indoline-2,3...)
Show SMILES FC(F)(F)c1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
Show InChI InChI=1S/C16H9ClF3NO2/c17-12-3-1-2-11-13(12)21(15(23)14(11)22)8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2
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n/an/an/an/a 2.84E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Activation of rat muscarinic M2 receptor expressed in CHO cells coexpressing chimeric Gqi5 protein assessed as potentiation of acetylcholine-induced ...


J Med Chem 52: 3445-8 (2009)


Article DOI: 10.1021/jm900286j
BindingDB Entry DOI: 10.7270/Q23B601Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50258723
PNG
(7-chloro-1-(4-(trifluoromethyl)benzyl)indoline-2,3...)
Show SMILES FC(F)(F)c1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
Show InChI InChI=1S/C16H9ClF3NO2/c17-12-3-1-2-11-13(12)21(15(23)14(11)22)8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2
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n/an/an/an/a 2.22E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Activation of human muscarinic M3 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracell...


J Med Chem 52: 3445-8 (2009)


Article DOI: 10.1021/jm900286j
BindingDB Entry DOI: 10.7270/Q23B601Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50258723
PNG
(7-chloro-1-(4-(trifluoromethyl)benzyl)indoline-2,3...)
Show SMILES FC(F)(F)c1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
Show InChI InChI=1S/C16H9ClF3NO2/c17-12-3-1-2-11-13(12)21(15(23)14(11)22)8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Activation of rat muscarinic M4 receptor expressed in CHO cells coexpressing chimeric Gqi5 protein assessed as potentiation of acetylcholine-induced ...


J Med Chem 52: 3445-8 (2009)


Article DOI: 10.1021/jm900286j
BindingDB Entry DOI: 10.7270/Q23B601Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50258573
PNG
(7-chloro-1-(4-methoxybenzyl)indoline-2,3-dione | C...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
Show InChI InChI=1S/C16H12ClNO3/c1-21-11-7-5-10(6-8-11)9-18-14-12(15(19)16(18)20)3-2-4-13(14)17/h2-8H,9H2,1H3
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n/an/an/an/a 5.38E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Activation of rat muscarinic M1 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellul...


J Med Chem 52: 3445-8 (2009)


Article DOI: 10.1021/jm900286j
BindingDB Entry DOI: 10.7270/Q23B601Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50258573
PNG
(7-chloro-1-(4-methoxybenzyl)indoline-2,3-dione | C...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
Show InChI InChI=1S/C16H12ClNO3/c1-21-11-7-5-10(6-8-11)9-18-14-12(15(19)16(18)20)3-2-4-13(14)17/h2-8H,9H2,1H3
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n/an/an/an/a 3.96E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracell...


J Med Chem 52: 3445-8 (2009)


Article DOI: 10.1021/jm900286j
BindingDB Entry DOI: 10.7270/Q23B601Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50258723
PNG
(7-chloro-1-(4-(trifluoromethyl)benzyl)indoline-2,3...)
Show SMILES FC(F)(F)c1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
Show InChI InChI=1S/C16H9ClF3NO2/c17-12-3-1-2-11-13(12)21(15(23)14(11)22)8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2
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n/an/an/an/a 3.20E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Agonist activity at rat muscarinic M1 expressed in CHO cells assessed as stimulation of calcium mobilization


Bioorg Med Chem Lett 20: 558-62 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.089
BindingDB Entry DOI: 10.7270/Q2PK0G7M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50258723
PNG
(7-chloro-1-(4-(trifluoromethyl)benzyl)indoline-2,3...)
Show SMILES FC(F)(F)c1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
Show InChI InChI=1S/C16H9ClF3NO2/c17-12-3-1-2-11-13(12)21(15(23)14(11)22)8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2
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n/an/an/an/a 2.80E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Agonist activity at rat muscarinic M2 expressed in CHO cells assessed as stimulation of calcium mobilization


Bioorg Med Chem Lett 20: 558-62 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.089
BindingDB Entry DOI: 10.7270/Q2PK0G7M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50258723
PNG
(7-chloro-1-(4-(trifluoromethyl)benzyl)indoline-2,3...)
Show SMILES FC(F)(F)c1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
Show InChI InChI=1S/C16H9ClF3NO2/c17-12-3-1-2-11-13(12)21(15(23)14(11)22)8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2
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n/an/an/an/a 2.20E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Agonist activity at human muscarinic M3 expressed in CHO cells assessed as stimulation of calcium mobilization


Bioorg Med Chem Lett 20: 558-62 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.089
BindingDB Entry DOI: 10.7270/Q2PK0G7M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50258723
PNG
(7-chloro-1-(4-(trifluoromethyl)benzyl)indoline-2,3...)
Show SMILES FC(F)(F)c1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
Show InChI InChI=1S/C16H9ClF3NO2/c17-12-3-1-2-11-13(12)21(15(23)14(11)22)8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Agonist activity at rat muscarinic M4 expressed in CHO cells assessed as stimulation of calcium mobilization


Bioorg Med Chem Lett 20: 558-62 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.089
BindingDB Entry DOI: 10.7270/Q2PK0G7M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50258723
PNG
(7-chloro-1-(4-(trifluoromethyl)benzyl)indoline-2,3...)
Show SMILES FC(F)(F)c1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
Show InChI InChI=1S/C16H9ClF3NO2/c17-12-3-1-2-11-13(12)21(15(23)14(11)22)8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2
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n/an/an/an/a 2.10E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimulation of calcium mobilization


Bioorg Med Chem Lett 20: 558-62 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.089
BindingDB Entry DOI: 10.7270/Q2PK0G7M
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (Human))
BDBM22796
PNG
(1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indo...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1Cl
Show InChI InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2
PDB
MMDB

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n/an/a 2.27E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2CZ35RR
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens (Human))
BDBM89227
PNG
(6-chloranyl-1-[(3,4-dichlorophenyl)methyl]indole-2...)
Show SMILES Clc1ccc2C(=O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c2c1
Show InChI InChI=1S/C15H8Cl3NO2/c16-9-2-3-10-13(6-9)19(15(21)14(10)20)7-8-1-4-11(17)12(18)5-8/h1-6H,7H2
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n/an/a 5.31E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2012)


Article DOI: 10.1021/acschembio.6b00555
BindingDB Entry DOI: 10.7270/Q2HM571Q
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens (Human))
BDBM89226
PNG
(1-(3,4-dichlorobenzyl)-4,6-dimethyl-isatin | 1-[(3...)
Show SMILES Cc1cc2N(Cc3ccc(Cl)c(Cl)c3)C(=O)C(=O)c2c(C)c1
Show InChI InChI=1S/C17H13Cl2NO2/c1-9-5-10(2)15-14(6-9)20(17(22)16(15)21)8-11-3-4-12(18)13(19)7-11/h3-7H,8H2,1-2H3
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n/an/a 4.20E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2012)


Article DOI: 10.1021/acschembio.6b00555
BindingDB Entry DOI: 10.7270/Q2HM571Q
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens (Human))
BDBM22796
PNG
(1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indo...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1Cl
Show InChI InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2
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n/an/a 3.40E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2012)


Article DOI: 10.1021/acschembio.6b00555
BindingDB Entry DOI: 10.7270/Q2HM571Q
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448803
PNG
(CHEMBL3128206)
Show SMILES Clc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H12ClNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
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n/an/a 1.10E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
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