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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cholinesterases' and Ligand = 'BDBM50038733'   
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
Cholinesterases


(Homo sapiens (Human))
BDBM50038733
PNG
((3aS,8aR)-1-ethyl-3a-methyl-1,2,3,3a,8,8a-hexahydr...)
Show SMILES CCCCCCNC(=O)Oc1ccc2C[C@H]3N(CC)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H32N2O2/c1-4-6-7-8-12-22-20(24)25-17-10-9-16-14-19-21(3,18(16)15-17)11-13-23(19)5-2/h9-10,15,19H,4-8,11-14H2,1-3H3,(H,22,24)/t19-,21+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human acetylcholinesterase


J Med Chem 37: 1996-2000 (1994)


BindingDB Entry DOI: 10.7270/Q2BZ654H
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50038733
PNG
((3aS,8aR)-1-ethyl-3a-methyl-1,2,3,3a,8,8a-hexahydr...)
Show SMILES CCCCCCNC(=O)Oc1ccc2C[C@H]3N(CC)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H32N2O2/c1-4-6-7-8-12-22-20(24)25-17-10-9-16-14-19-21(3,18(16)15-17)11-13-23(19)5-2/h9-10,15,19H,4-8,11-14H2,1-3H3,(H,22,24)/t19-,21+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit acetylcholinesterase isolated from human erythrocytes


Bioorg Med Chem Lett 1: 47-50 (1991)


Article DOI: 10.1016/S0960-894X(01)81088-X
BindingDB Entry DOI: 10.7270/Q25X28VR
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50038733
PNG
((3aS,8aR)-1-ethyl-3a-methyl-1,2,3,3a,8,8a-hexahydr...)
Show SMILES CCCCCCNC(=O)Oc1ccc2C[C@H]3N(CC)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H32N2O2/c1-4-6-7-8-12-22-20(24)25-17-10-9-16-14-19-21(3,18(16)15-17)11-13-23(19)5-2/h9-10,15,19H,4-8,11-14H2,1-3H3,(H,22,24)/t19-,21+/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE


Eur J Med Chem 45: 1167-72 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.038
BindingDB Entry DOI: 10.7270/Q25H7GFM
More data for this
Ligand-Target Pair