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Compile Data Set for Download or QSAR

Found 25 hits with Last Name = 'cisternas' and Initial = 'p'   
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))
BDBM50556952
PNG
(CHEMBL4754487)
Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32|
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0.680n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed-type inhibition of recombinant human AChE assessed as inhibition constant using acetylthiocholine iodide as substrate by Cornish-Bowden plot an...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50556952
PNG
(CHEMBL4754487)
Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32|
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0.940n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed-type inhibition of recombinant human AChE assessed as dissociation constant for protein-substrate-compound complex using acetylthiocholine iodi...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50556952
PNG
(CHEMBL4754487)
Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32|
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n/an/a 0.770n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50556958
PNG
(CHEMBL4744528)
Show SMILES COc1cc(CNC(=O)Cc2cn(CCCCC3=CC4CC(C3)c3c(N)c5ccc(Cl)cc5nc3C4)nn2)ccc1O |t:17,TLB:33:34:20:22.18.17,THB:24:23:20:22.18.17|
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50556953
PNG
(CHEMBL4748114)
Show SMILES COc1cc(CNC(=O)CCCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:35,TLB:24:23:20:35.32.33,THB:17:18:20:35.32.33|
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50556954
PNG
(CHEMBL4782921)
Show SMILES COc1cc(CNC(=O)CCCCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:36,TLB:25:24:21:36.33.34,THB:18:19:21:36.33.34|
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n/an/a 2.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50556956
PNG
(CHEMBL4741162)
Show SMILES COc1cc(CNC(=O)CCCC\C=C\CNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:35,TLB:24:23:20:35.32.33,THB:17:18:20:35.32.33|
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n/an/a 4.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50556951
PNG
(CHEMBL4788434)
Show SMILES COc1cc(CNC(=O)CCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:33,TLB:22:21:18:33.30.31,THB:15:16:18:33.30.31|
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n/an/a 4.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50556950
PNG
(CHEMBL4743210)
Show SMILES COc1cc(CNC(=O)CCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:32,TLB:21:20:17:32.29.30,THB:14:15:17:32.29.30|
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n/an/a 5.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50556957
PNG
(CHEMBL4794769)
Show SMILES COc1cc(CNC(=O)CCCC\C=C\CCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:37,TLB:26:25:22:37.34.35,THB:19:20:22:37.34.35|
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50556958
PNG
(CHEMBL4744528)
Show SMILES COc1cc(CNC(=O)Cc2cn(CCCCC3=CC4CC(C3)c3c(N)c5ccc(Cl)cc5nc3C4)nn2)ccc1O |t:17,TLB:33:34:20:22.18.17,THB:24:23:20:22.18.17|
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MCE
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n/an/a 7.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50556955
PNG
(CHEMBL4782267)
Show SMILES COc1cc(CNC(=O)c2ccc(CNc3c4C5CC(Cc4nc4cc(Cl)ccc34)C=C(C)C5)cc2)ccc1O |t:33,TLB:22:21:18:33.30.31,THB:15:16:18:33.30.31|
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n/an/a 25n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50556952
PNG
(CHEMBL4754487)
Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32|
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n/an/a 31n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50556954
PNG
(CHEMBL4782921)
Show SMILES COc1cc(CNC(=O)CCCCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:36,TLB:25:24:21:36.33.34,THB:18:19:21:36.33.34|
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n/an/a 36n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50556953
PNG
(CHEMBL4748114)
Show SMILES COc1cc(CNC(=O)CCCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:35,TLB:24:23:20:35.32.33,THB:17:18:20:35.32.33|
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n/an/a 52n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50556950
PNG
(CHEMBL4743210)
Show SMILES COc1cc(CNC(=O)CCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:32,TLB:21:20:17:32.29.30,THB:14:15:17:32.29.30|
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n/an/a 52n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50556957
PNG
(CHEMBL4794769)
Show SMILES COc1cc(CNC(=O)CCCC\C=C\CCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:37,TLB:26:25:22:37.34.35,THB:19:20:22:37.34.35|
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n/an/a 53n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50556951
PNG
(CHEMBL4788434)
Show SMILES COc1cc(CNC(=O)CCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:33,TLB:22:21:18:33.30.31,THB:15:16:18:33.30.31|
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n/an/a 70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50556956
PNG
(CHEMBL4741162)
Show SMILES COc1cc(CNC(=O)CCCC\C=C\CNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:35,TLB:24:23:20:35.32.33,THB:17:18:20:35.32.33|
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n/an/a 78n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 181n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50556955
PNG
(CHEMBL4782267)
Show SMILES COc1cc(CNC(=O)c2ccc(CNc3c4C5CC(Cc4nc4cc(Cl)ccc34)C=C(C)C5)cc2)ccc1O |t:33,TLB:22:21:18:33.30.31,THB:15:16:18:33.30.31|
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n/an/a 290n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM20461
PNG
((6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methy...)
Show SMILES COc1cc(CNC(=O)CCCC\C=C\C(C)C)ccc1O
Show InChI InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
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n/an/a>2.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50556952
PNG
(CHEMBL4754487)
Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 0.940n/an/an/an/an/a


TBA

Assay Description
Mixed-type inhibition of recombinant human AChE using varying concentration of acetylthiocholine iodide as substrate at 0.17 to 1.36 nM by Lineweaver...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50556952
PNG
(CHEMBL4754487)
Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32|
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 3.60n/an/an/an/an/a


TBA

Assay Description
Displacement of propidium iodide from PAS-region of electric eel AChE assessed as dissociation constant by spectrofluorimetric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair