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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50003192   
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
Liver carboxylesterase 1


(Homo sapiens (Human))
BDBM50468028
PNG
(CHEMBL4290236)
Show SMILES Cc1coc2c1c(=O)oc(=O)c1c3CCCC(C)(C)c3ccc21
Show InChI InChI=1S/C19H18O4/c1-10-9-22-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(21)23-17(20)14(10)16/h6-7,9H,4-5,8H2,1-3H3
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0.328n/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


J Nat Prod 81: 2410-2418 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))
BDBM50468026
PNG
(CHEMBL4293626)
Show SMILES C[C@H]1COc2c1c(=O)oc(=O)c1c3CCCC(C)(C)c3ccc21 |r|
Show InChI InChI=1S/C19H20O4/c1-10-9-22-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(21)23-17(20)14(10)16/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
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0.417n/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


J Nat Prod 81: 2410-2418 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))
BDBM50468029
PNG
(CHEMBL4282357)
Show SMILES Cc1coc2c1c(=O)oc(=O)c1c2ccc2c(C)cccc12
Show InChI InChI=1S/C18H12O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-8H,1-2H3
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2.40n/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


J Nat Prod 81: 2410-2418 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))
BDBM50468027
PNG
(CHEMBL4285759)
Show SMILES C[C@H]1COc2c1c(=O)oc(=O)c1c2ccc2c(C)cccc12 |r|
Show InChI InChI=1S/C18H14O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
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3.60n/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


J Nat Prod 81: 2410-2418 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50468026
PNG
(CHEMBL4293626)
Show SMILES C[C@H]1COc2c1c(=O)oc(=O)c1c3CCCC(C)(C)c3ccc21 |r|
Show InChI InChI=1S/C19H20O4/c1-10-9-22-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(21)23-17(20)14(10)16/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
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n/an/a 2.84E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylhiocholine as substrate


J Nat Prod 81: 2410-2418 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50468026
PNG
(CHEMBL4293626)
Show SMILES C[C@H]1COc2c1c(=O)oc(=O)c1c3CCCC(C)(C)c3ccc21 |r|
Show InChI InChI=1S/C19H20O4/c1-10-9-22-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(21)23-17(20)14(10)16/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
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n/an/a 3.21E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate


J Nat Prod 81: 2410-2418 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50468028
PNG
(CHEMBL4290236)
Show SMILES Cc1coc2c1c(=O)oc(=O)c1c3CCCC(C)(C)c3ccc21
Show InChI InChI=1S/C19H18O4/c1-10-9-22-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(21)23-17(20)14(10)16/h6-7,9H,4-5,8H2,1-3H3
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n/an/a 3.31E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate


J Nat Prod 81: 2410-2418 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50468027
PNG
(CHEMBL4285759)
Show SMILES C[C@H]1COc2c1c(=O)oc(=O)c1c2ccc2c(C)cccc12 |r|
Show InChI InChI=1S/C18H14O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
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n/an/a 7.82E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylhiocholine as substrate


J Nat Prod 81: 2410-2418 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50468028
PNG
(CHEMBL4290236)
Show SMILES Cc1coc2c1c(=O)oc(=O)c1c3CCCC(C)(C)c3ccc21
Show InChI InChI=1S/C19H18O4/c1-10-9-22-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(21)23-17(20)14(10)16/h6-7,9H,4-5,8H2,1-3H3
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n/an/a 7.88E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylhiocholine as substrate


J Nat Prod 81: 2410-2418 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50468029
PNG
(CHEMBL4282357)
Show SMILES Cc1coc2c1c(=O)oc(=O)c1c2ccc2c(C)cccc12
Show InChI InChI=1S/C18H12O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-8H,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylhiocholine as substrate


J Nat Prod 81: 2410-2418 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50468029
PNG
(CHEMBL4282357)
Show SMILES Cc1coc2c1c(=O)oc(=O)c1c2ccc2c(C)cccc12
Show InChI InChI=1S/C18H12O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-8H,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate


J Nat Prod 81: 2410-2418 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50468027
PNG
(CHEMBL4285759)
Show SMILES C[C@H]1COc2c1c(=O)oc(=O)c1c2ccc2c(C)cccc12 |r|
Show InChI InChI=1S/C18H14O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
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n/an/a 1.01E+4n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate


J Nat Prod 81: 2410-2418 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX
More data for this
Ligand-Target Pair