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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM10512'   
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))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
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Article
PubMed
155 -40.4 0.253n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
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Article
PubMed
n/an/a 0.25n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


J Med Chem 57: 2821-31 (2014)


Article DOI: 10.1021/jm400970m
BindingDB Entry DOI: 10.7270/Q2PK0HPV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
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Article
PubMed
n/an/a 0.25n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
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Article
PubMed
n/an/a 0.25n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


Eur J Med Chem 151: 62-97 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.057
BindingDB Entry DOI: 10.7270/Q2NC63V1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
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Article
PubMed
n/an/a 0.253n/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 52: 7883-6 (2009)


Article DOI: 10.1021/jm901123n
BindingDB Entry DOI: 10.7270/Q2571C2D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
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Article
PubMed
n/an/a 0.253n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
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Article
PubMed
n/an/a 4.50E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE-induced amyloid beta aggregation


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
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Article
PubMed
n/an/a 4.50E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)-mediated amyloid beta aggregation


J Med Chem 57: 2821-31 (2014)


Article DOI: 10.1021/jm400970m
BindingDB Entry DOI: 10.7270/Q2PK0HPV
More data for this
Ligand-Target Pair