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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50369748'   
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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0.0260n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibitory activity against human AChE


J Med Chem 46: 1-4 (2002)


Article DOI: 10.1021/jm0255668
BindingDB Entry DOI: 10.7270/Q2GF0V7X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to human AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 0.0674n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 30 minutes of incubation


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 0.230n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 30 minutes of incubation


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase isolated from Human erythrocytes.


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 0.75n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase isolated from Human erythrocytes.


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



COBRA-CNRS UMR 6014& FR 3038

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE in erythrocytes by Ellman's assay


Bioorg Med Chem 17: 4523-36 (2009)


Article DOI: 10.1016/j.bmc.2009.05.005
BindingDB Entry DOI: 10.7270/Q2K938GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 2.31n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 0 minutes of incubation


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 2.77n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 3.34n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 0 minutes of incubation


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 23.1n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase isolated from Human erythrocytes.


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 0 minutes of incubation


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 350n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 30 minutes of incubation


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 402n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair