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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM10984'   
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))
BDBM10984
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)N(C)C)ccc1N2C |r|
Show InChI InChI=1S/C16H23N3O2/c1-16-8-9-18(4)14(16)19(5)13-7-6-11(10-12(13)16)21-15(20)17(2)3/h6-7,10,14H,8-9H2,1-5H3/t14-,16+/m1/s1
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n/an/a 210n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 44: 4062-71 (2001)


Article DOI: 10.1021/jm010080x
BindingDB Entry DOI: 10.7270/Q2XS5SNV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10984
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)N(C)C)ccc1N2C |r|
Show InChI InChI=1S/C16H23N3O2/c1-16-8-9-18(4)14(16)19(5)13-7-6-11(10-12(13)16)21-15(20)17(2)3/h6-7,10,14H,8-9H2,1-5H3/t14-,16+/m1/s1
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n/an/a 210n/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase in erythrocyte


J Med Chem 33: 2311-9 (1990)


BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10984
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)N(C)C)ccc1N2C |r|
Show InChI InChI=1S/C16H23N3O2/c1-16-8-9-18(4)14(16)19(5)13-7-6-11(10-12(13)16)21-15(20)17(2)3/h6-7,10,14H,8-9H2,1-5H3/t14-,16+/m1/s1
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n/an/a 310n/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase in plasma


J Med Chem 33: 2311-9 (1990)


BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10984
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)N(C)C)ccc1N2C |r|
Show InChI InChI=1S/C16H23N3O2/c1-16-8-9-18(4)14(16)19(5)13-7-6-11(10-12(13)16)21-15(20)17(2)3/h6-7,10,14H,8-9H2,1-5H3/t14-,16+/m1/s1
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n/an/a 970n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM10984
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)N(C)C)ccc1N2C |r|
Show InChI InChI=1S/C16H23N3O2/c1-16-8-9-18(4)14(16)19(5)13-7-6-11(10-12(13)16)21-15(20)17(2)3/h6-7,10,14H,8-9H2,1-5H3/t14-,16+/m1/s1
UniProtKB/SwissProt

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n/an/a 970n/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase in electric eel


J Med Chem 33: 2311-9 (1990)


BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10984
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)N(C)C)ccc1N2C |r|
Show InChI InChI=1S/C16H23N3O2/c1-16-8-9-18(4)14(16)19(5)13-7-6-11(10-12(13)16)21-15(20)17(2)3/h6-7,10,14H,8-9H2,1-5H3/t14-,16+/m1/s1
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Article
PubMed
n/an/a 971n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair