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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50037108   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM50109574
PNG
(3-Dimethylcarbamoyloxy-2-(2,2-diphenyl-propionylox...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H27N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-17H,18H2,1-4H3/q+1
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3.14E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase (BChE)


J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM50109575
PNG
(2,2-Diphenyl-propionic acid 3-dimethylcarbamoyloxy...)
Show SMILES CN(C)C(=O)OC1=CCCN(C)C1COC(=O)C(C)(c1ccccc1)c1ccccc1 |t:6|
Show InChI InChI=1S/C25H30N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-10,12-16,21H,11,17-18H2,1-4H3
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5.53E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase (BChE)


J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50109574
PNG
(3-Dimethylcarbamoyloxy-2-(2,2-diphenyl-propionylox...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H27N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-17H,18H2,1-4H3/q+1
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5.62E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase (AChE)


J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM50109572
PNG
(2,2-Diphenyl-propionic acid 3-dimethylcarbamoyloxy...)
Show SMILES CN(C)C(=O)Oc1cccnc1COC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H24N2O4/c1-24(18-11-6-4-7-12-18,19-13-8-5-9-14-19)22(27)29-17-20-21(15-10-16-25-20)30-23(28)26(2)3/h4-16H,17H2,1-3H3
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8.51E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase (BChE)


J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50313079
PNG
(3-Dimethylcarbamoyloxy-1-methyl-pyridinium; bromid...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1
Show InChI InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
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1.97E+4n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase (AChE)


J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50109572
PNG
(2,2-Diphenyl-propionic acid 3-dimethylcarbamoyloxy...)
Show SMILES CN(C)C(=O)Oc1cccnc1COC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H24N2O4/c1-24(18-11-6-4-7-12-18,19-13-8-5-9-14-19)22(27)29-17-20-21(15-10-16-25-20)30-23(28)26(2)3/h4-16H,17H2,1-3H3
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3.88E+4n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase (AChE)


J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50109575
PNG
(2,2-Diphenyl-propionic acid 3-dimethylcarbamoyloxy...)
Show SMILES CN(C)C(=O)OC1=CCCN(C)C1COC(=O)C(C)(c1ccccc1)c1ccccc1 |t:6|
Show InChI InChI=1S/C25H30N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-10,12-16,21H,11,17-18H2,1-4H3
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4.59E+4n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase (AChE)


J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50109573
PNG
(CHEMBL173694 | Dimethyl-carbamic acid 2-hydroxymet...)
Show SMILES CN(C)C(=O)Oc1cccnc1CO
Show InChI InChI=1S/C9H12N2O3/c1-11(2)9(13)14-8-4-3-5-10-7(8)6-12/h3-5,12H,6H2,1-2H3
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5.21E+4n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase (AChE)


J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM50313079
PNG
(3-Dimethylcarbamoyloxy-1-methyl-pyridinium; bromid...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1
Show InChI InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
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1.14E+5n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase (BChE)


J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM50109573
PNG
(CHEMBL173694 | Dimethyl-carbamic acid 2-hydroxymet...)
Show SMILES CN(C)C(=O)Oc1cccnc1CO
Show InChI InChI=1S/C9H12N2O3/c1-11(2)9(13)14-8-4-3-5-10-7(8)6-12/h3-5,12H,6H2,1-2H3
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1.38E+6n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase (BChE)


J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM50109574
PNG
(3-Dimethylcarbamoyloxy-2-(2,2-diphenyl-propionylox...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H27N2O4/c1-25(19-12-7-5-8-13-19,20-14-9-6-10-15-20)23(28)30-18-21-22(16-11-17-27(21)4)31-24(29)26(2)3/h5-17H,18H2,1-4H3/q+1
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n/an/a 170n/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
50 percent inhibitory concentration of Butyrylcholinesterase (BChE)


J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM50005685
PNG
(2,2-Diphenyl-propionic acid 2-diethylamino-ethyl e...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3
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n/an/a 6.70E+3n/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
50 percent inhibitory concentration of Butyrylcholinesterase (BChE)


J Med Chem 45: 902-10 (2002)


BindingDB Entry DOI: 10.7270/Q22B8ZR5
More data for this
Ligand-Target Pair