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PubMed code 18605718

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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))
BDBM50263215
PNG
(CHEMBL473866 | N-[5-(9H-Carbazol-4-yloxy)pentyl]-N...)
Show SMILES Clc1ccc2c(NCCCNCCCCCOc3cccc4[nH]c5ccccc5c34)c3CCCCc3nc2c1
Show InChI InChI=1S/C33H37ClN4O/c34-23-16-17-26-30(22-23)38-28-13-5-3-11-25(28)33(26)36-20-9-19-35-18-6-1-7-21-39-31-15-8-14-29-32(31)24-10-2-4-12-27(24)37-29/h2,4,8,10,12,14-17,22,35,37H,1,3,5-7,9,11,13,18-21H2,(H,36,38)
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n/an/a 1.54n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's method


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50263214
PNG
(CHEMBL478667 | N-[4-(9H-Carbazol-4-yloxy)butyl]-N'...)
Show SMILES Clc1ccc2c(NCCCNCCCCOc3cccc4[nH]c5ccccc5c34)c3CCCCc3nc2c1
Show InChI InChI=1S/C32H35ClN4O/c33-22-15-16-25-29(21-22)37-27-12-4-2-10-24(27)32(25)35-19-8-18-34-17-5-6-20-38-30-14-7-13-28-31(30)23-9-1-3-11-26(23)36-28/h1,3,7,9,11,13-16,21,34,36H,2,4-6,8,10,12,17-20H2,(H,35,37)
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n/an/a 1.65n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's method


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50263213
PNG
(CHEMBL478666 | N-[3-(9H-Carbazol-4-yloxy)propyl]-N...)
Show SMILES Clc1ccc2c(NCCCNCCCOc3cccc4[nH]c5ccccc5c34)c3CCCCc3nc2c1
Show InChI InChI=1S/C31H33ClN4O/c32-21-14-15-24-28(20-21)36-26-11-4-2-9-23(26)31(24)34-18-6-16-33-17-7-19-37-29-13-5-12-27-30(29)22-8-1-3-10-25(22)35-27/h1,3,5,8,10,12-15,20,33,35H,2,4,6-7,9,11,16-19H2,(H,34,36)
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n/an/a 2.15n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's method


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50263262
PNG
(CHEMBL474268 | N-[6-(9H-Carbazol-4-yloxy)hexyl]-N'...)
Show SMILES Clc1ccc2c(NCCCNCCCCCCOc3cccc4[nH]c5ccccc5c34)c3CCCCc3nc2c1
Show InChI InChI=1S/C34H39ClN4O/c35-24-17-18-27-31(23-24)39-29-14-6-4-12-26(29)34(27)37-21-10-20-36-19-7-1-2-8-22-40-32-16-9-15-30-33(32)25-11-3-5-13-28(25)38-30/h3,5,9,11,13,15-18,23,36,38H,1-2,4,6-8,10,12,14,19-22H2,(H,37,39)
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n/an/a 2.57n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's method


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10514
PNG
(CHEMBL191758 | N-(3-aminopropyl)-6-chloro-1,2,3,4-...)
Show SMILES NCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C16H20ClN3/c17-11-6-7-13-15(10-11)20-14-5-2-1-4-12(14)16(13)19-9-3-8-18/h6-7,10H,1-5,8-9,18H2,(H,19,20)
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n/an/a 21.5n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's method


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
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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n/an/a 45.8n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE by Ellman's method


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))
BDBM50263262
PNG
(CHEMBL474268 | N-[6-(9H-Carbazol-4-yloxy)hexyl]-N'...)
Show SMILES Clc1ccc2c(NCCCNCCCCCCOc3cccc4[nH]c5ccccc5c34)c3CCCCc3nc2c1
Show InChI InChI=1S/C34H39ClN4O/c35-24-17-18-27-31(23-24)39-29-14-6-4-12-26(29)34(27)37-21-10-20-36-19-7-1-2-8-22-40-32-16-9-15-30-33(32)25-11-3-5-13-28(25)38-30/h3,5,9,11,13,15-18,23,36,38H,1-2,4,6-8,10,12,14,19-22H2,(H,37,39)
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n/an/a 137n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE by Ellman's method


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50263215
PNG
(CHEMBL473866 | N-[5-(9H-Carbazol-4-yloxy)pentyl]-N...)
Show SMILES Clc1ccc2c(NCCCNCCCCCOc3cccc4[nH]c5ccccc5c34)c3CCCCc3nc2c1
Show InChI InChI=1S/C33H37ClN4O/c34-23-16-17-26-30(22-23)38-28-13-5-3-11-25(28)33(26)36-20-9-19-35-18-6-1-7-21-39-31-15-8-14-29-32(31)24-10-2-4-12-27(24)37-29/h2,4,8,10,12,14-17,22,35,37H,1,3,5-7,9,11,13,18-21H2,(H,36,38)
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n/an/a 189n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE by Ellman's method


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50263214
PNG
(CHEMBL478667 | N-[4-(9H-Carbazol-4-yloxy)butyl]-N'...)
Show SMILES Clc1ccc2c(NCCCNCCCCOc3cccc4[nH]c5ccccc5c34)c3CCCCc3nc2c1
Show InChI InChI=1S/C32H35ClN4O/c33-22-15-16-25-29(21-22)37-27-12-4-2-10-24(27)32(25)35-19-8-18-34-17-5-6-20-38-30-14-7-13-28-31(30)23-9-1-3-11-26(23)36-28/h1,3,7,9,11,13-16,21,34,36H,2,4-6,8,10,12,17-20H2,(H,35,37)
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n/an/a 211n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE by Ellman's method


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50263213
PNG
(CHEMBL478666 | N-[3-(9H-Carbazol-4-yloxy)propyl]-N...)
Show SMILES Clc1ccc2c(NCCCNCCCOc3cccc4[nH]c5ccccc5c34)c3CCCCc3nc2c1
Show InChI InChI=1S/C31H33ClN4O/c32-21-14-15-24-28(20-21)36-26-11-4-2-9-23(26)31(24)34-18-6-16-33-17-7-19-37-29-13-5-12-27-30(29)22-8-1-3-10-25(22)35-27/h1,3,5,8,10,12-15,20,33,35H,2,4,6-7,9,11,16-19H2,(H,34,36)
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n/an/a 296n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE by Ellman's method


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
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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n/an/a 424n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's method


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate receptor ionotropic, NMDA 1


(Homo sapiens (Human))
BDBM50263213
PNG
(CHEMBL478666 | N-[3-(9H-Carbazol-4-yloxy)propyl]-N...)
Show SMILES Clc1ccc2c(NCCCNCCCOc3cccc4[nH]c5ccccc5c34)c3CCCCc3nc2c1
Show InChI InChI=1S/C31H33ClN4O/c32-21-14-15-24-28(20-21)36-26-11-4-2-9-23(26)31(24)34-18-6-16-33-17-7-19-37-29-13-5-12-27-30(29)22-8-1-3-10-25(22)35-27/h1,3,5,8,10,12-15,20,33,35H,2,4,6-7,9,11,16-19H2,(H,34,36)
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n/an/a 740n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of NMDA NR1/NR2B receptor (unknown origin) expressed in xenopus oocytes assessed as inhibition of NMDA and glycine-induced current respons...


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10514
PNG
(CHEMBL191758 | N-(3-aminopropyl)-6-chloro-1,2,3,4-...)
Show SMILES NCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C16H20ClN3/c17-11-6-7-13-15(10-11)20-14-5-2-1-4-12(14)16(13)19-9-3-8-18/h6-7,10H,1-5,8-9,18H2,(H,19,20)
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n/an/a 2.58E+3n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE by Ellman's method


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(Homo sapiens (Human))
BDBM50062599
PNG
(3,5-Dimethyl-adamantan-1-ylamine | CHEMBL807 | EN3...)
Show SMILES CC12CC3CC(C)(C1)CC(N)(C3)C2 |TLB:7:1:4.5.8:11,10:9:4:2.7.1,0:1:4:8.9.11,THB:7:5:11:2.1.12,12:1:4:8.9.11,12:9:4:2.7.1,6:5:11:2.1.12|
Show InChI InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
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n/an/a 9.52E+3n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of NMDA NR1/NR2B receptor (unknown origin) expressed in xenopus oocytes assessed as inhibition of NMDA and glycine-induced current respons...


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate receptor ionotropic, NMDA 1


(Homo sapiens (Human))
BDBM50263262
PNG
(CHEMBL474268 | N-[6-(9H-Carbazol-4-yloxy)hexyl]-N'...)
Show SMILES Clc1ccc2c(NCCCNCCCCCCOc3cccc4[nH]c5ccccc5c34)c3CCCCc3nc2c1
Show InChI InChI=1S/C34H39ClN4O/c35-24-17-18-27-31(23-24)39-29-14-6-4-12-26(29)34(27)37-21-10-20-36-19-7-1-2-8-22-40-32-16-9-15-30-33(32)25-11-3-5-13-28(25)38-30/h3,5,9,11,13,15-18,23,36,38H,1-2,4,6-8,10,12,14,19-22H2,(H,37,39)
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n/an/a 1.30E+4n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of NMDA NR1/NR2B receptor (unknown origin) expressed in xenopus oocytes assessed as inhibition of NMDA and glycine-induced current respons...


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(Homo sapiens (Human))
BDBM50263215
PNG
(CHEMBL473866 | N-[5-(9H-Carbazol-4-yloxy)pentyl]-N...)
Show SMILES Clc1ccc2c(NCCCNCCCCCOc3cccc4[nH]c5ccccc5c34)c3CCCCc3nc2c1
Show InChI InChI=1S/C33H37ClN4O/c34-23-16-17-26-30(22-23)38-28-13-5-3-11-25(28)33(26)36-20-9-19-35-18-6-1-7-21-39-31-15-8-14-29-32(31)24-10-2-4-12-27(24)37-29/h2,4,8,10,12,14-17,22,35,37H,1,3,5-7,9,11,13,18-21H2,(H,36,38)
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n/an/a 1.82E+4n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of NMDA NR1/NR2B receptor (unknown origin) expressed in xenopus oocytes assessed as inhibition of NMDA and glycine-induced current respons...


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(Homo sapiens (Human))
BDBM50263214
PNG
(CHEMBL478667 | N-[4-(9H-Carbazol-4-yloxy)butyl]-N'...)
Show SMILES Clc1ccc2c(NCCCNCCCCOc3cccc4[nH]c5ccccc5c34)c3CCCCc3nc2c1
Show InChI InChI=1S/C32H35ClN4O/c33-22-15-16-25-29(21-22)37-27-12-4-2-10-24(27)32(25)35-19-8-18-34-17-5-6-20-38-30-14-7-13-28-31(30)23-9-1-3-11-26(23)36-28/h1,3,7,9,11,13-16,21,34,36H,2,4-6,8,10,12,17-20H2,(H,35,37)
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n/an/a 3.03E+4n/an/an/an/an/an/a



UniVersity of Bologna

Curated by ChEMBL


Assay Description
Inhibition of NMDA NR1/NR2B receptor (unknown origin) expressed in xenopus oocytes assessed as inhibition of NMDA and glycine-induced current respons...


J Med Chem 51: 4381-4 (2008)


Article DOI: 10.1021/jm800577j
BindingDB Entry DOI: 10.7270/Q21G0M23
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%