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Compile Data Set for Download or QSAR

Found 423 hits with Last Name = 'barril' and Initial = 'x'   
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


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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20.2n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50262340
PNG
(11-Amino-3,3-dimethyl-12-p-tolyl-3,4,5,7,8,9,10,12...)
Show SMILES Cc1ccc(cc1)C1C2C(=O)CC(C)(C)CC2=Nc2nc3CCCCc3c(N)c12
Show InChI InChI=1S/C25H29N3O/c1-14-8-10-15(11-9-14)20-21-18(12-25(2,3)13-19(21)29)28-24-22(20)23(26)16-6-4-5-7-17(16)27-24/h8-11,20-21H,4-7,12-13H2,1-3H3,(H2,26,27)
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38.9n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50262341
PNG
(11-Amino-12-(4-methoxy-phenyl)-3,3-dimethyl-3,4,5,...)
Show SMILES COc1ccc(cc1)C1C2C(=O)CC(C)(C)CC2=Nc2nc3CCCCc3c(N)c12
Show InChI InChI=1S/C25H29N3O2/c1-25(2)12-18-21(19(29)13-25)20(14-8-10-15(30-3)11-9-14)22-23(26)16-6-4-5-7-17(16)27-24(22)28-18/h8-11,20-21H,4-7,12-13H2,1-3H3,(H2,26,27)
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41.9n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50262282
PNG
(11-Amino-3,3-dimethyl-12-phenyl-3,4,5,7,8,9,10,12-...)
Show SMILES CC1(C)CC(=O)C2C(c3ccccc3)c3c(N)c4CCCCc4nc3N=C2C1
Show InChI InChI=1S/C24H27N3O/c1-24(2)12-17-20(18(28)13-24)19(14-8-4-3-5-9-14)21-22(25)15-10-6-7-11-16(15)26-23(21)27-17/h3-5,8-9,19-20H,6-7,10-13H2,1-2H3,(H2,25,26)
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61.3n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50262339
PNG
(11-Amino-12-(4-fluoro-phenyl)-3,3-dimethyl-3,4,5,7...)
Show SMILES CC1(C)CC(=O)C2C(c3ccc(F)cc3)c3c(N)c4CCCCc4nc3N=C2C1
Show InChI InChI=1S/C24H26FN3O/c1-24(2)11-17-20(18(29)12-24)19(13-7-9-14(25)10-8-13)21-22(26)15-5-3-4-6-16(15)27-23(21)28-17/h7-10,19-20H,3-6,11-12H2,1-2H3,(H2,26,27)
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106n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50262342
PNG
(11-Amino-3,3-dimethyl-12-pyridin-4-yl-3,4,5,7,8,9,...)
Show SMILES CC1(C)CC(=O)C2C(c3ccncc3)c3c(N)c4CCCCc4nc3N=C2C1
Show InChI InChI=1S/C23H26N4O/c1-23(2)11-16-19(17(28)12-23)18(13-7-9-25-10-8-13)20-21(24)14-5-3-4-6-15(14)26-22(20)27-16/h7-10,18-19H,3-6,11-12H2,1-2H3,(H2,24,26)
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157n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM31904
PNG
(CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...)
Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
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6.80E+3n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 0.0245n/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)


Article DOI: 10.1021/jm000980y
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
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)


Article DOI: 10.1021/jm000980y
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
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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N
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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50094626
PNG
((+)-15-ethyl-7-fluoro-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(F)ccc2c1N
Show InChI InChI=1S/C18H19FN2/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)
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n/an/a 0.5n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 0.640n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N
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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 0.780n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 1.15n/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)


Article DOI: 10.1021/jm000980y
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
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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50094630
PNG
(5,7-dichloro-15-ethyl-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)cc(Cl)c2c1N
Show InChI InChI=1S/C18H18Cl2N2/c1-2-9-3-10-5-11(4-9)16-14(6-10)22-15-8-12(19)7-13(20)17(15)18(16)21/h3,7-8,10-11H,2,4-6H2,1H3,(H2,21,22)
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n/an/a 1.39n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50094631
PNG
(15-ethyl-5,7-difluoro-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(F)cc(F)c2c1N
Show InChI InChI=1S/C18H18F2N2/c1-2-9-3-10-5-11(4-9)16-14(6-10)22-15-8-12(19)7-13(20)17(15)18(16)21/h3,7-8,10-11H,2,4-6H2,1H3,(H2,21,22)
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n/an/a 1.76n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50094626
PNG
((+)-15-ethyl-7-fluoro-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(F)ccc2c1N
Show InChI InChI=1S/C18H19FN2/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)
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n/an/a 1.91n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50094626
PNG
((+)-15-ethyl-7-fluoro-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(F)ccc2c1N
Show InChI InChI=1S/C18H19FN2/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)
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n/an/a 2.11n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50094633
PNG
(5,7-difluoro-15-methyl-10-azatetracyclo[11.3.1.02,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(F)cc(F)c2c1N
Show InChI InChI=1S/C17H16F2N2/c1-8-2-9-4-10(3-8)15-13(5-9)21-14-7-11(18)6-12(19)16(14)17(15)20/h2,6-7,9-10H,3-5H2,1H3,(H2,20,21)
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n/an/a 2.20n/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)


Article DOI: 10.1021/jm000980y
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
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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50094633
PNG
(5,7-difluoro-15-methyl-10-azatetracyclo[11.3.1.02,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(F)cc(F)c2c1N
Show InChI InChI=1S/C17H16F2N2/c1-8-2-9-4-10(3-8)15-13(5-9)21-14-7-11(18)6-12(19)16(14)17(15)20/h2,6-7,9-10H,3-5H2,1H3,(H2,20,21)
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n/an/a 2.43n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50094631
PNG
(15-ethyl-5,7-difluoro-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(F)cc(F)c2c1N
Show InChI InChI=1S/C18H18F2N2/c1-2-9-3-10-5-11(4-9)16-14(6-10)22-15-8-12(19)7-13(20)17(15)18(16)21/h3,7-8,10-11H,2,4-6H2,1H3,(H2,21,22)
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n/an/a 2.62n/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)


Article DOI: 10.1021/jm000980y
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
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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 3.03n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 3.10n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50094628
PNG
(15-ethyl-5-fluoro-10-azatetracyclo[11.3.1.02,11.04...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cccc(F)c2c1N
Show InChI InChI=1S/C18H19FN2/c1-2-10-6-11-8-12(7-10)16-15(9-11)21-14-5-3-4-13(19)17(14)18(16)20/h3-6,11-12H,2,7-9H2,1H3,(H2,20,21)
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n/an/a 3.20n/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)


Article DOI: 10.1021/jm000980y
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
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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50094628
PNG
(15-ethyl-5-fluoro-10-azatetracyclo[11.3.1.02,11.04...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cccc(F)c2c1N
Show InChI InChI=1S/C18H19FN2/c1-2-10-6-11-8-12(7-10)16-15(9-11)21-14-5-3-4-13(19)17(14)18(16)20/h3-6,11-12H,2,7-9H2,1H3,(H2,20,21)
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n/an/a 3.58n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50094625
PNG
(15-ethyl-5,7-dimethyl-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(C)cc(C)c2c1N
Show InChI InChI=1S/C20H24N2/c1-4-13-7-14-9-15(8-13)19-17(10-14)22-16-6-11(2)5-12(3)18(16)20(19)21/h5-7,14-15H,4,8-10H2,1-3H3,(H2,21,22)
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n/an/a 3.59n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50094626
PNG
((+)-15-ethyl-7-fluoro-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(F)ccc2c1N
Show InChI InChI=1S/C18H19FN2/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)
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n/an/a 3.79n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 4.23n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50079861
PNG
((+)-7-fluoro-15-methyl-10-azatetracyclo[11.3.1.02,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(F)ccc2c1N
Show InChI InChI=1S/C17H17FN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 4.58n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50094625
PNG
(15-ethyl-5,7-dimethyl-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(C)cc(C)c2c1N
Show InChI InChI=1S/C20H24N2/c1-4-13-7-14-9-15(8-13)19-17(10-14)22-16-6-11(2)5-12(3)18(16)20(19)21/h5-7,14-15H,4,8-10H2,1-3H3,(H2,21,22)
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n/an/a 4.96n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20927
PNG
(4-{4-[(diethylamino)methyl]phenyl}-5-[2,4-dihydrox...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H33N3O4/c1-6-27-26(32)24-23(18-11-9-17(10-12-18)15-29(7-2)8-3)25(33-28-24)20-13-19(16(4)5)21(30)14-22(20)31/h9-14,16,30-31H,6-8,15H2,1-5H3,(H,27,32)
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n/an/a 6n/a 6n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20928
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C27H33N3O4/c1-4-28-27(33)25-24(19-10-8-18(9-11-19)16-30-12-6-5-7-13-30)26(34-29-25)21-14-20(17(2)3)22(31)15-23(21)32/h8-11,14-15,17,31-32H,4-7,12-13,16H2,1-3H3,(H,28,33)
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n/an/a 6n/a 40n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50094626
PNG
((+)-15-ethyl-7-fluoro-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(F)ccc2c1N
Show InChI InChI=1S/C18H19FN2/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)
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n/an/a 6.73n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50094626
PNG
((+)-15-ethyl-7-fluoro-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(F)ccc2c1N
Show InChI InChI=1S/C18H19FN2/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)
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n/an/a 7.40n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20924
PNG
(5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C
Show InChI InChI=1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)
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n/an/a 8n/a 70n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50079861
PNG
((+)-7-fluoro-15-methyl-10-azatetracyclo[11.3.1.02,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(F)ccc2c1N
Show InChI InChI=1S/C17H17FN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 8.5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes


J Med Chem 42: 3227-42 (1999)


Article DOI: 10.1021/jm980620z
BindingDB Entry DOI: 10.7270/Q2H70GH6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50079861
PNG
((+)-7-fluoro-15-methyl-10-azatetracyclo[11.3.1.02,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(F)ccc2c1N
Show InChI InChI=1S/C17H17FN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 8.5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes


J Med Chem 42: 3227-42 (1999)


Article DOI: 10.1021/jm980620z
BindingDB Entry DOI: 10.7270/Q2H70GH6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50079861
PNG
((+)-7-fluoro-15-methyl-10-azatetracyclo[11.3.1.02,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(F)ccc2c1N
Show InChI InChI=1S/C17H17FN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 8.5n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50079861
PNG
((+)-7-fluoro-15-methyl-10-azatetracyclo[11.3.1.02,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(F)ccc2c1N
Show InChI InChI=1S/C17H17FN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 8.5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes


J Med Chem 42: 3227-42 (1999)


Article DOI: 10.1021/jm980620z
BindingDB Entry DOI: 10.7270/Q2H70GH6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20925
PNG
(5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C
Show InChI InChI=1S/C28H35N3O4/c1-5-29-27(34)25-24(19-11-9-18(10-12-19)17-31-13-7-6-8-14-31)26(35-30-25)20-15-21(28(2,3)4)23(33)16-22(20)32/h9-12,15-16,32-33H,5-8,13-14,17H2,1-4H3,(H,29,34)
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n/an/a 11n/a 65n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50094629
PNG
(5-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cccc(Cl)c2c1N
Show InChI InChI=1S/C18H19ClN2/c1-2-10-6-11-8-12(7-10)16-15(9-11)21-14-5-3-4-13(19)17(14)18(16)20/h3-6,11-12H,2,7-9H2,1H3,(H2,20,21)
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n/an/a 11.7n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50079866
PNG
((+)-15-ethyl-7-methyl-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(C)ccc2c1N
Show InChI InChI=1S/C19H22N2/c1-3-12-7-13-9-14(8-12)18-17(10-13)21-16-6-11(2)4-5-15(16)19(18)20/h4-7,13-14H,3,8-10H2,1-2H3,(H2,20,21)
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n/an/a 12n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes


J Med Chem 42: 3227-42 (1999)


Article DOI: 10.1021/jm980620z
BindingDB Entry DOI: 10.7270/Q2H70GH6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50079866
PNG
((+)-15-ethyl-7-methyl-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(C)ccc2c1N
Show InChI InChI=1S/C19H22N2/c1-3-12-7-13-9-14(8-12)18-17(10-13)21-16-6-11(2)4-5-15(16)19(18)20/h4-7,13-14H,3,8-10H2,1-2H3,(H2,20,21)
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n/an/a 12n/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)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
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