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Compile Data Set for Download or QSAR

Found 97 hits with Last Name = 'messeguer' and Initial = 'a'   
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))
BDBM50560224
PNG
(CHEMBL4751100)
Show SMILES COc1cc2OC(C)(CCNCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
PDB
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0.132n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of recombinant human AChE expressed in HEK293 cells assessed as dissociation constant for enzyme-inhibitor complex using varying lev...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560224
PNG
(CHEMBL4751100)
Show SMILES COc1cc2OC(C)(CCNCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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0.258n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of recombinant human AChE expressed in HEK293 cells assessed as dissociation constant for enzyme-substrate-inhibitor complex using v...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560224
PNG
(CHEMBL4751100)
Show SMILES COc1cc2OC(C)(CCNCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 0.120n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560225
PNG
(CHEMBL4785201)
Show SMILES COc1cc2OC(C)(CCNCCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 0.270n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560223
PNG
(CHEMBL4796461)
Show SMILES COc1cc2OC(C)(CCNCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 0.440n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560218
PNG
(CHEMBL4797814)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560217
PNG
(CHEMBL4787579)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 3.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560220
PNG
(CHEMBL4762419)
Show SMILES COc1cc2OC(C)(CCC(=O)NCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 3.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560212
PNG
(CHEMBL4794549)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCNc3c4CCCCc4nc4ccccc34)CCc2cc1O
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n/an/a 4.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560209
PNG
(CHEMBL4749077)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCNc3c4CCCCc4nc4ccccc34)CCc2cc1O
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560211
PNG
(CHEMBL4792460)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCCNc3c4CCCCc4nc4ccccc34)CCc2cc1O
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n/an/a 5.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560216
PNG
(CHEMBL4798535)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 5.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560210
PNG
(CHEMBL4757922)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCCCNc3c4CCCCc4nc4ccccc34)CCc2cc1O
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n/an/a 5.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560222
PNG
(CHEMBL4794645)
Show SMILES COc1cc2OC(C)(CCC(=O)NCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 6.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560227
PNG
(CHEMBL4747041)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1OCc1ccccc1
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560214
PNG
(CHEMBL4789620)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1OCc1ccccc1
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n/an/a 7.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560221
PNG
(CHEMBL4797177)
Show SMILES COc1cc2OC(C)(CCC(=O)NCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 7.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560226
PNG
(CHEMBL4787251)
Show SMILES COc1cc2OC(C)(CCNCCOCCOCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 8.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560215
PNG
(CHEMBL4747836)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1OCc1ccccc1
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560213
PNG
(CHEMBL4789172)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1OCc1ccccc1
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560224
PNG
(CHEMBL4751100)
Show SMILES COc1cc2OC(C)(CCNCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 13n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8987
PNG
(6-chloro-1,2,3,4-tetrahydroacridin-9-amine | 6-chl...)
Show SMILES Nc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2,(H2,15,16)
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560223
PNG
(CHEMBL4796461)
Show SMILES COc1cc2OC(C)(CCNCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560225
PNG
(CHEMBL4785201)
Show SMILES COc1cc2OC(C)(CCNCCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560214
PNG
(CHEMBL4789620)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1OCc1ccccc1
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n/an/a 31n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 35n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560219
PNG
(CHEMBL4758624)
Show SMILES COc1cc2OC(C)(CC(=O)NCCOCCOCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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n/an/a 48n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM50360256
PNG
(CHEMBL1928201)
Show SMILES CN(C)CCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
Show InChI InChI=1S/C24H31F2N7/c1-33(2)17-3-14-27-22-30-23(28-15-12-18-4-8-20(25)9-5-18)32-24(31-22)29-16-13-19-6-10-21(26)11-7-19/h4-11H,3,12-17H2,1-2H3,(H3,27,28,29,30,31,32)
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Institut de Qu£mica Avan£ada de Catalunya

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by...


J Med Chem 54: 7441-52 (2011)


Article DOI: 10.1021/jm200981s
BindingDB Entry DOI: 10.7270/Q2M32W6F
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560227
PNG
(CHEMBL4747041)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1OCc1ccccc1
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TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560210
PNG
(CHEMBL4757922)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCCCNc3c4CCCCc4nc4ccccc34)CCc2cc1O
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TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560211
PNG
(CHEMBL4792460)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCCNc3c4CCCCc4nc4ccccc34)CCc2cc1O
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TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560216
PNG
(CHEMBL4798535)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM50360257
PNG
(CHEMBL1928202)
Show SMILES CN(C)CCCCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
Show InChI InChI=1S/C26H35F2N7/c1-35(2)19-5-3-4-16-29-24-32-25(30-17-14-20-6-10-22(27)11-7-20)34-26(33-24)31-18-15-21-8-12-23(28)13-9-21/h6-13H,3-5,14-19H2,1-2H3,(H3,29,30,31,32,33,34)
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Institut de Qu£mica Avan£ada de Catalunya

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by...


J Med Chem 54: 7441-52 (2011)


Article DOI: 10.1021/jm200981s
BindingDB Entry DOI: 10.7270/Q2M32W6F
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560215
PNG
(CHEMBL4747836)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1OCc1ccccc1
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TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560220
PNG
(CHEMBL4762419)
Show SMILES COc1cc2OC(C)(CCC(=O)NCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50281098
PNG
(2,2-dimethyl-3-[3,7,12-trimethyl-14-[3-methyl-3-(4...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]C1([#6])[#8]-[#6]1-[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]-[#6@@H]1-[#8]C1([#6])[#6]
Show InChI InChI=1S/C30H50O2/c1-23(2)13-12-22-30(8)28(32-30)21-19-25(4)15-10-9-14-24(3)16-11-17-26(5)18-20-27-29(6,7)31-27/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-15+,26-17+/t27-,28?,30?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against squalene epoxidase from rat liver microsomes


Bioorg Med Chem Lett 3: 2581-2586 (1993)


Article DOI: 10.1016/S0960-894X(01)80720-4
BindingDB Entry DOI: 10.7270/Q24F1QNX
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50280127
PNG
(2,2-dimethyl-3-[3,7,12-trimethyl-14-[3-methyl-3-(4...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]C1([#6])[#8]-[#6]1-[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]-[#6]1-[#8]C1([#6])[#6]
Show InChI InChI=1S/C30H50O2/c1-23(2)13-12-22-30(8)28(32-30)21-19-25(4)15-10-9-14-24(3)16-11-17-26(5)18-20-27-29(6,7)31-27/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-15+,26-17+
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TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against 2,3-oxidosqualene-lanosterol cyclase in rat liver microsomes


Bioorg Med Chem Lett 2: 1239-1242 (1992)


Article DOI: 10.1016/S0960-894X(00)80221-8
BindingDB Entry DOI: 10.7270/Q28K791S
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560212
PNG
(CHEMBL4794549)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCNc3c4CCCCc4nc4ccccc34)CCc2cc1O
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TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560222
PNG
(CHEMBL4794645)
Show SMILES COc1cc2OC(C)(CCC(=O)NCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560218
PNG
(CHEMBL4797814)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560217
PNG
(CHEMBL4787579)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560226
PNG
(CHEMBL4787251)
Show SMILES COc1cc2OC(C)(CCNCCOCCOCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560221
PNG
(CHEMBL4797177)
Show SMILES COc1cc2OC(C)(CCC(=O)NCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O
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TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50560213
PNG
(CHEMBL4789172)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1OCc1ccccc1
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TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50560209
PNG
(CHEMBL4749077)
Show SMILES COc1cc2OC(C)(CC(=O)NCCCCCCNc3c4CCCCc4nc4ccccc34)CCc2cc1O
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TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM50360242
PNG
(CHEMBL1928218)
Show SMILES CN(C)CCCNc1nc(NCCc2cccc(F)c2)nc(NCCc2cccc(F)c2)n1
Show InChI InChI=1S/C24H31F2N7/c1-33(2)15-5-12-27-22-30-23(28-13-10-18-6-3-8-20(25)16-18)32-24(31-22)29-14-11-19-7-4-9-21(26)17-19/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H3,27,28,29,30,31,32)
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Institut de Qu£mica Avan£ada de Catalunya

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by...


J Med Chem 54: 7441-52 (2011)


Article DOI: 10.1021/jm200981s
BindingDB Entry DOI: 10.7270/Q2M32W6F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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TBA

Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM50360241
PNG
(CHEMBL1928217)
Show SMILES CN(C)CCCNc1nc(NCCc2ccccc2F)nc(NCCc2ccccc2F)n1
Show InChI InChI=1S/C24H31F2N7/c1-33(2)17-7-14-27-22-30-23(28-15-12-18-8-3-5-10-20(18)25)32-24(31-22)29-16-13-19-9-4-6-11-21(19)26/h3-6,8-11H,7,12-17H2,1-2H3,(H3,27,28,29,30,31,32)
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Institut de Qu£mica Avan£ada de Catalunya

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by...


J Med Chem 54: 7441-52 (2011)


Article DOI: 10.1021/jm200981s
BindingDB Entry DOI: 10.7270/Q2M32W6F
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM50360263
PNG
(CHEMBL1928208)
Show SMILES CN(C)CCCNc1nc(NCCc2ccc(Cl)cc2)nc(NCCc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C24H31Cl2N7/c1-33(2)17-3-14-27-22-30-23(28-15-12-18-4-8-20(25)9-5-18)32-24(31-22)29-16-13-19-6-10-21(26)11-7-19/h4-11H,3,12-17H2,1-2H3,(H3,27,28,29,30,31,32)
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Institut de Qu£mica Avan£ada de Catalunya

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by...


J Med Chem 54: 7441-52 (2011)


Article DOI: 10.1021/jm200981s
BindingDB Entry DOI: 10.7270/Q2M32W6F
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM8987
PNG
(6-chloro-1,2,3,4-tetrahydroacridin-9-amine | 6-chl...)
Show SMILES Nc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2,(H2,15,16)
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TBA

Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00528
BindingDB Entry DOI: 10.7270/Q23N2733
More data for this
Ligand-Target Pair
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