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1 similar compounds to monomer 50412081

Compile data set for download or QSAR
Wt: 524.7
BDBM50135149

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50135149   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholinesterase


(Homo sapiens (Human))
BDBM50135149
PNG
(Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-...)
Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C
Show InChI InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1
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Article
PubMed
2.03E+4n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica


J Med Chem 46: 5087-90 (2003)


Article DOI: 10.1021/jm0309194
BindingDB Entry DOI: 10.7270/Q2DB818T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50135149
PNG
(Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-...)
Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C
Show InChI InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1
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UniChem

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Article
PubMed
1.26E+5n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity was determined against acetylcholinesterase from torpedo californica


J Med Chem 46: 5087-90 (2003)


Article DOI: 10.1021/jm0309194
BindingDB Entry DOI: 10.7270/Q2DB818T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50135149
PNG
(Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-...)
Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C
Show InChI InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1
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Article
PubMed
n/an/a 2.29E+5n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Compound was tested for the in silico inhibition of acetylcholinesterase


Bioorg Med Chem Lett 13: 4375-80 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.034
BindingDB Entry DOI: 10.7270/Q29C6ZQG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50135149
PNG
(Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-...)
Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C
Show InChI InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1
PDB
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UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.28E+5n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica


J Med Chem 46: 5087-90 (2003)


Article DOI: 10.1021/jm0309194
BindingDB Entry DOI: 10.7270/Q2DB818T
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50135149
PNG
(Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-...)
Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C
Show InChI InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1
PDB
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UniChem

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Article
PubMed
n/an/a 1.80E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro anticholinesterase activity of the compound was determined against butyrylcholinesterase from torpedo californica


J Med Chem 46: 5087-90 (2003)


Article DOI: 10.1021/jm0309194
BindingDB Entry DOI: 10.7270/Q2DB818T
More data for this
Ligand-Target Pair