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BDBM50409820 CHEMBL2114386

SMILES: Cc1cccc2CO[P@](=O)(OC[C@H]3O[C@H](C=C3)n3cc(C)c(=O)[nH]c3=O)Oc12

InChI Key: InChIKey=OVLSREDRLCJLHH-XFNCPJSQSA-N

Data: 9 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50409820   
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
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50409820
PNG
(CHEMBL2114386)
Show SMILES Cc1cccc2CO[P@](=O)(OC[C@H]3O[C@H](C=C3)n3cc(C)c(=O)[nH]c3=O)Oc12
Show InChI InChI=1S/C18H19N2O7P/c1-11-4-3-5-13-9-24-28(23,27-16(11)13)25-10-14-6-7-15(26-14)20-8-12(2)17(21)19-18(20)22/h3-8,14-15H,9-10H2,1-2H3,(H,19,21,22)/t14-,15+,28+/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibitory activity towards calf serum acetylcholinesterase


J Med Chem 47: 2839-52 (2004)


Article DOI: 10.1021/jm031032a
BindingDB Entry DOI: 10.7270/Q2P84CN5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50409820
PNG
(CHEMBL2114386)
Show SMILES Cc1cccc2CO[P@](=O)(OC[C@H]3O[C@H](C=C3)n3cc(C)c(=O)[nH]c3=O)Oc12
Show InChI InChI=1S/C18H19N2O7P/c1-11-4-3-5-13-9-24-28(23,27-16(11)13)25-10-14-6-7-15(26-14)20-8-12(2)17(21)19-18(20)22/h3-8,14-15H,9-10H2,1-2H3,(H,19,21,22)/t14-,15+,28+/m0/s1
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibitory activity towards Electrophorus electricus acetylcholinesterase


J Med Chem 47: 2839-52 (2004)


Article DOI: 10.1021/jm031032a
BindingDB Entry DOI: 10.7270/Q2P84CN5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50409820
PNG
(CHEMBL2114386)
Show SMILES Cc1cccc2CO[P@](=O)(OC[C@H]3O[C@H](C=C3)n3cc(C)c(=O)[nH]c3=O)Oc12
Show InChI InChI=1S/C18H19N2O7P/c1-11-4-3-5-13-9-24-28(23,27-16(11)13)25-10-14-6-7-15(26-14)20-8-12(2)17(21)19-18(20)22/h3-8,14-15H,9-10H2,1-2H3,(H,19,21,22)/t14-,15+,28+/m0/s1
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibitory activity towards Electrophorus electricus acetylcholinesterase


J Med Chem 47: 2839-52 (2004)


Article DOI: 10.1021/jm031032a
BindingDB Entry DOI: 10.7270/Q2P84CN5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50409820
PNG
(CHEMBL2114386)
Show SMILES Cc1cccc2CO[P@](=O)(OC[C@H]3O[C@H](C=C3)n3cc(C)c(=O)[nH]c3=O)Oc12
Show InChI InChI=1S/C18H19N2O7P/c1-11-4-3-5-13-9-24-28(23,27-16(11)13)25-10-14-6-7-15(26-14)20-8-12(2)17(21)19-18(20)22/h3-8,14-15H,9-10H2,1-2H3,(H,19,21,22)/t14-,15+,28+/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibitory activity towards human butyrylcholinesterase


J Med Chem 47: 2839-52 (2004)


Article DOI: 10.1021/jm031032a
BindingDB Entry DOI: 10.7270/Q2P84CN5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50409820
PNG
(CHEMBL2114386)
Show SMILES Cc1cccc2CO[P@](=O)(OC[C@H]3O[C@H](C=C3)n3cc(C)c(=O)[nH]c3=O)Oc12
Show InChI InChI=1S/C18H19N2O7P/c1-11-4-3-5-13-9-24-28(23,27-16(11)13)25-10-14-6-7-15(26-14)20-8-12(2)17(21)19-18(20)22/h3-8,14-15H,9-10H2,1-2H3,(H,19,21,22)/t14-,15+,28+/m0/s1
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibitory activity towards calf serum acetylcholinesterase


J Med Chem 47: 2839-52 (2004)


Article DOI: 10.1021/jm031032a
BindingDB Entry DOI: 10.7270/Q2P84CN5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50409820
PNG
(CHEMBL2114386)
Show SMILES Cc1cccc2CO[P@](=O)(OC[C@H]3O[C@H](C=C3)n3cc(C)c(=O)[nH]c3=O)Oc12
Show InChI InChI=1S/C18H19N2O7P/c1-11-4-3-5-13-9-24-28(23,27-16(11)13)25-10-14-6-7-15(26-14)20-8-12(2)17(21)19-18(20)22/h3-8,14-15H,9-10H2,1-2H3,(H,19,21,22)/t14-,15+,28+/m0/s1
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Article
PubMed
n/an/a 240n/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibitory activity towards human butyrylcholinesterase


J Med Chem 47: 2839-52 (2004)


Article DOI: 10.1021/jm031032a
BindingDB Entry DOI: 10.7270/Q2P84CN5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50409820
PNG
(CHEMBL2114386)
Show SMILES Cc1cccc2CO[P@](=O)(OC[C@H]3O[C@H](C=C3)n3cc(C)c(=O)[nH]c3=O)Oc12
Show InChI InChI=1S/C18H19N2O7P/c1-11-4-3-5-13-9-24-28(23,27-16(11)13)25-10-14-6-7-15(26-14)20-8-12(2)17(21)19-18(20)22/h3-8,14-15H,9-10H2,1-2H3,(H,19,21,22)/t14-,15+,28+/m0/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibitory activity towards Electrophorus electricus acetylcholinesterase


J Med Chem 47: 2839-52 (2004)


Article DOI: 10.1021/jm031032a
BindingDB Entry DOI: 10.7270/Q2P84CN5
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50409820
PNG
(CHEMBL2114386)
Show SMILES Cc1cccc2CO[P@](=O)(OC[C@H]3O[C@H](C=C3)n3cc(C)c(=O)[nH]c3=O)Oc12
Show InChI InChI=1S/C18H19N2O7P/c1-11-4-3-5-13-9-24-28(23,27-16(11)13)25-10-14-6-7-15(26-14)20-8-12(2)17(21)19-18(20)22/h3-8,14-15H,9-10H2,1-2H3,(H,19,21,22)/t14-,15+,28+/m0/s1
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibitory activity towards mouse butyrylcholinesterase


J Med Chem 47: 2839-52 (2004)


Article DOI: 10.1021/jm031032a
BindingDB Entry DOI: 10.7270/Q2P84CN5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50409820
PNG
(CHEMBL2114386)
Show SMILES Cc1cccc2CO[P@](=O)(OC[C@H]3O[C@H](C=C3)n3cc(C)c(=O)[nH]c3=O)Oc12
Show InChI InChI=1S/C18H19N2O7P/c1-11-4-3-5-13-9-24-28(23,27-16(11)13)25-10-14-6-7-15(26-14)20-8-12(2)17(21)19-18(20)22/h3-8,14-15H,9-10H2,1-2H3,(H,19,21,22)/t14-,15+,28+/m0/s1
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UniChem

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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibitory activity towards beef erythrocytes acetylcholinesterase


J Med Chem 47: 2839-52 (2004)


Article DOI: 10.1021/jm031032a
BindingDB Entry DOI: 10.7270/Q2P84CN5
More data for this
Ligand-Target Pair