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Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'fallarero' 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))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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320n/an/an/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Competitive inhibition of human AChE using acetyl thiocholine iodide as substrate by Lineweaver-Burk double-reciprocal analysis


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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480n/an/an/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Competitive inhibition of electric eel AChE using acetyl thiocholine iodide as substrate by Lineweaver-Burk double-reciprocal analysis


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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920n/an/an/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of electric eel AChE using acetyl thiocholine iodide as substrate by Lineweaver-Burk double-reciprocal analysis


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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1.12E+3n/an/an/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human AChE using acetyl thiocholine iodide as substrate by Lineweaver-Burk double-reciprocal analysis


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50310190
PNG
(2-p-Tolyl-chromen-4-one | 2-p-tolyl-4H-chromen-4-o...)
Show SMILES Cc1ccc(cc1)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3
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n/an/a 52n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/a 140n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assa...


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50157555
PNG
(2-(3,4-dihydroxyphenyl)-4H-chromen-4-one | 3',4'-d...)
Show SMILES Oc1ccc(cc1O)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
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n/an/a 170n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assa...


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50041517
PNG
(4-[(2,6-dichloro-benzyloxyimino)-methyl]-1-(3-phen...)
Show SMILES Clc1cccc(Cl)c1CO\N=C\c1cc[n+](CCCc2ccccc2)cc1
Show InChI InChI=1S/C22H21Cl2N2O/c23-21-9-4-10-22(24)20(21)17-27-25-16-19-11-14-26(15-12-19)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-12,14-16H,5,8,13,17H2/q+1/b25-16+
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n/an/a 180n/an/an/an/an/an/a



Ege-University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by modified Ellman's method


Bioorg Med Chem 18: 2049-59 (2010)


Article DOI: 10.1016/j.bmc.2010.01.002
BindingDB Entry DOI: 10.7270/Q2GH9J3H
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50157555
PNG
(2-(3,4-dihydroxyphenyl)-4H-chromen-4-one | 3',4'-d...)
Show SMILES Oc1ccc(cc1O)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
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n/an/a 230n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50396008
PNG
(CHEMBL1512936)
Show SMILES C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5CC(=O)[C@H]6CC(=O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1
Show InChI InChI=1S/C27H41NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-16,18-24,31H,4-14H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1
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n/an/a 270n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM26659
PNG
(7,3-dihydroxyflavone | 7-hydroxy-2-(3-hydroxypheny...)
Show SMILES Oc1cccc(c1)-c1cc(=O)c2ccc(O)cc2o1
Show InChI InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H
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n/an/a 280n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM89825
PNG
(2-(4-Fluoro-phenyl)-chromen-4-one | 2-(4-fluorophe...)
Show SMILES Fc1ccc(cc1)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C15H9FO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H
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n/an/a 280n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50431165
PNG
(2-(3-hydroxyphenyl)-4H-chromen-4-one (2) | CHEMBL1...)
Show SMILES Oc1cccc(c1)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H
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n/an/a 310n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assa...


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50431165
PNG
(2-(3-hydroxyphenyl)-4H-chromen-4-one (2) | CHEMBL1...)
Show SMILES Oc1cccc(c1)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H
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n/an/a 310n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/a 320n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50307921
PNG
((E,E)-1,3-bis[4-[[(2,6-dichlorobenzyloxyl)imino]me...)
Show SMILES Clc1cccc(Cl)c1CO\N=C\c1cc[n+](CCC[n+]2ccc(\C=N\OCc3c(Cl)cccc3Cl)cc2)cc1
Show InChI InChI=1S/C29H26Cl4N4O2/c30-26-4-1-5-27(31)24(26)20-38-34-18-22-8-14-36(15-9-22)12-3-13-37-16-10-23(11-17-37)19-35-39-21-25-28(32)6-2-7-29(25)33/h1-2,4-11,14-19H,3,12-13,20-21H2/q+2/b34-18+,35-19+
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n/an/a 340n/an/an/an/an/an/a



Ege-University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by modified Ellman's method


Bioorg Med Chem 18: 2049-59 (2010)


Article DOI: 10.1016/j.bmc.2010.01.002
BindingDB Entry DOI: 10.7270/Q2GH9J3H
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM85573
PNG
(7-Hydroxy-flavone, 5h)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2ccc(O)cc2o1
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
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n/an/a 450n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assa...


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM85573
PNG
(7-Hydroxy-flavone, 5h)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2ccc(O)cc2o1
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
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n/an/a 560n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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n/an/a 610n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM26659
PNG
(7,3-dihydroxyflavone | 7-hydroxy-2-(3-hydroxypheny...)
Show SMILES Oc1cccc(c1)-c1cc(=O)c2ccc(O)cc2o1
Show InChI InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H
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n/an/a 620n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assa...


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50077325
PNG
(2-(3,4-Dihydroxy-phenyl)-7-hydroxy-chromen-4-one |...)
Show SMILES Oc1ccc2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H
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n/an/a 630n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50077325
PNG
(2-(3,4-Dihydroxy-phenyl)-7-hydroxy-chromen-4-one |...)
Show SMILES Oc1ccc2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H
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n/an/a 870n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assa...


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM51607
PNG
((3E)-6-hexyl-3-[5-(2-methoxyphenyl)-3H-1,3,4-oxadi...)
Show SMILES CCCCCCC1=Cc2c\c(=C3\NN=C(O3)c3ccccc3OC)c(=O)oc2=CC1=O |c:13,30,t:6|
Show InChI InChI=1S/C24H24N2O5/c1-3-4-5-6-9-15-12-16-13-18(24(28)30-21(16)14-19(15)27)23-26-25-22(31-23)17-10-7-8-11-20(17)29-2/h7-8,10-14,26H,3-6,9H2,1-2H3/b23-18+
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem Lett 21: 1105-12 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.131
BindingDB Entry DOI: 10.7270/Q2V988B9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50336473
PNG
(CHEMBL1668494 | N1-cyclohexyl-N4-(4-methyl-2-(pyrr...)
Show SMILES Cc1cc(nc2ccc(NC(=O)CCC(=O)NC3CCCCC3)cc12)N1CCCC1
Show InChI InChI=1S/C24H32N4O2/c1-17-15-22(28-13-5-6-14-28)27-21-10-9-19(16-20(17)21)26-24(30)12-11-23(29)25-18-7-3-2-4-8-18/h9-10,15-16,18H,2-8,11-14H2,1H3,(H,25,29)(H,26,30)
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem Lett 21: 1105-12 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.131
BindingDB Entry DOI: 10.7270/Q2V988B9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50336470
PNG
(2-(2,4-dimethylphenoxy)-N-(4-(piperidin-1-ylmethyl...)
Show SMILES Cc1ccc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c(C)c1
Show InChI InChI=1S/C22H28N2O2/c1-17-6-11-21(18(2)14-17)26-16-22(25)23-20-9-7-19(8-10-20)15-24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15-16H2,1-2H3,(H,23,25)
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem Lett 21: 1105-12 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.131
BindingDB Entry DOI: 10.7270/Q2V988B9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50336469
PNG
(CHEMBL1668491 | N,N'-(2-chloro-1,4-phenylene)bis(2...)
Show SMILES Clc1cc(NC(=O)CN2CCCCC2)ccc1NC(=O)CN1CCCCC1
Show InChI InChI=1S/C20H29ClN4O2/c21-17-13-16(22-19(26)14-24-9-3-1-4-10-24)7-8-18(17)23-20(27)15-25-11-5-2-6-12-25/h7-8,13H,1-6,9-12,14-15H2,(H,22,26)(H,23,27)
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem Lett 21: 1105-12 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.131
BindingDB Entry DOI: 10.7270/Q2V988B9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50336471
PNG
(CHEMBL1668492 | N'-(5-Ethyl-1,2,3,4-tetrahydro-7-t...)
Show SMILES CCc1nc2sc3c(NCCN(C)C)ncnc3c2c2CCCCc12
Show InChI InChI=1S/C19H25N5S/c1-4-14-12-7-5-6-8-13(12)15-16-17(25-19(15)23-14)18(22-11-21-16)20-9-10-24(2)3/h11H,4-10H2,1-3H3,(H,20,21,22)
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem Lett 21: 1105-12 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.131
BindingDB Entry DOI: 10.7270/Q2V988B9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50336468
PNG
(1-(5-(4-(azepane-1-carbonyl)piperidin-1-yl)-1,3,4-...)
Show SMILES O=C(C1CCN(CC1)c1nnc(s1)N1CCCC1=O)N1CCCCCC1
Show InChI InChI=1S/C18H27N5O2S/c24-15-6-5-11-23(15)18-20-19-17(26-18)22-12-7-14(8-13-22)16(25)21-9-3-1-2-4-10-21/h14H,1-13H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem Lett 21: 1105-12 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.131
BindingDB Entry DOI: 10.7270/Q2V988B9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50336472
PNG
(5-bromo-2-methoxy-N-(4-(piperidin-1-ylmethyl)pheny...)
Show SMILES COc1ccc(Br)cc1C(=O)Nc1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C20H23BrN2O2/c1-25-19-10-7-16(21)13-18(19)20(24)22-17-8-5-15(6-9-17)14-23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem Lett 21: 1105-12 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.131
BindingDB Entry DOI: 10.7270/Q2V988B9
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50310190
PNG
(2-p-Tolyl-chromen-4-one | 2-p-tolyl-4H-chromen-4-o...)
Show SMILES Cc1ccc(cc1)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assa...


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM89825
PNG
(2-(4-Fluoro-phenyl)-chromen-4-one | 2-(4-fluorophe...)
Show SMILES Fc1ccc(cc1)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C15H9FO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assa...


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assa...


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50157555
PNG
(2-(3,4-dihydroxyphenyl)-4H-chromen-4-one | 3',4'-d...)
Show SMILES Oc1ccc(cc1O)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ARTD1 by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ARTD1 by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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n/an/a 1.54E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50292332
PNG
(2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]i...)
Show SMILES COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC
Show InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
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n/an/a 1.69E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50307921
PNG
((E,E)-1,3-bis[4-[[(2,6-dichlorobenzyloxyl)imino]me...)
Show SMILES Clc1cccc(Cl)c1CO\N=C\c1cc[n+](CCC[n+]2ccc(\C=N\OCc3c(Cl)cccc3Cl)cc2)cc1
Show InChI InChI=1S/C29H26Cl4N4O2/c30-26-4-1-5-27(31)24(26)20-38-34-18-22-8-14-36(15-9-22)12-3-13-37-16-10-23(11-17-37)19-35-39-21-25-28(32)6-2-7-29(25)33/h1-2,4-11,14-19H,3,12-13,20-21H2/q+2/b34-18+,35-19+
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n/an/a 1.83E+3n/an/an/an/an/an/a



Ege-University

Curated by ChEMBL


Assay Description
Inhibition of horse serum BuChE by modified Ellman's method


Bioorg Med Chem 18: 2049-59 (2010)


Article DOI: 10.1016/j.bmc.2010.01.002
BindingDB Entry DOI: 10.7270/Q2GH9J3H
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50396005
PNG
(CHEMBL2163794)
Show SMILES COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(OO)c(Oc1cc23)c67)cc5)c4 |r|
Show InChI InChI=1S/C36H38N2O7/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(45-40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
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n/an/a 1.89E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50396011
PNG
(CHEMBL327134)
Show SMILES CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1\C(=C/OC)C(=O)OC
Show InChI InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1
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n/an/a 1.97E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50336467
PNG
(CHEMBL1668489 | N-[3-((3R,5R)-3,5-Dimethyl-piperid...)
Show SMILES CCc1nn(CC(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)c(=O)c2cc3sc(C)cc3n12 |r|
Show InChI InChI=1S/C23H33N5O2S/c1-5-21-25-27(23(30)19-11-20-18(28(19)21)10-17(4)31-20)14-22(29)24-7-6-8-26-12-15(2)9-16(3)13-26/h10-11,15-16H,5-9,12-14H2,1-4H3,(H,24,29)/t15-,16-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem Lett 21: 1105-12 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.131
BindingDB Entry DOI: 10.7270/Q2V988B9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50396006
PNG
(CHEMBL405686)
Show SMILES COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5OC(=O)c1ccc(cc1)[N+]([O-])=O)cc4
Show InChI InChI=1S/C44H43N3O9/c1-45-18-16-29-23-37(51-3)39-25-33(29)34(45)20-26-6-13-32(14-7-26)54-38-22-27(8-15-36(38)56-44(48)28-9-11-31(12-10-28)47(49)50)21-35-41-30(17-19-46(35)2)24-40(52-4)42(53-5)43(41)55-39/h6-15,22-25,34-35H,16-21H2,1-5H3/t34-,35+/m0/s1
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n/an/a 2.14E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50431165
PNG
(2-(3-hydroxyphenyl)-4H-chromen-4-one (2) | CHEMBL1...)
Show SMILES Oc1cccc(c1)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ARTD1 by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50396012
PNG
(CHEMBL2163791)
Show SMILES O[C@H]1CCN2Cc3ccccc3N=C12 |r,t:13|
Show InChI InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1
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n/an/a 2.53E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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n/an/a 2.74E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50041517
PNG
(4-[(2,6-dichloro-benzyloxyimino)-methyl]-1-(3-phen...)
Show SMILES Clc1cccc(Cl)c1CO\N=C\c1cc[n+](CCCc2ccccc2)cc1
Show InChI InChI=1S/C22H21Cl2N2O/c23-21-9-4-10-22(24)20(21)17-27-25-16-19-11-14-26(15-12-19)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-12,14-16H,5,8,13,17H2/q+1/b25-16+
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n/an/a 2.78E+3n/an/an/an/an/an/a



Ege-University

Curated by ChEMBL


Assay Description
Inhibition of horse serum BuChE by modified Ellman's method


Bioorg Med Chem 18: 2049-59 (2010)


Article DOI: 10.1016/j.bmc.2010.01.002
BindingDB Entry DOI: 10.7270/Q2GH9J3H
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assa...


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 3.10E+3n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50396012
PNG
(CHEMBL2163791)
Show SMILES O[C@H]1CCN2Cc3ccccc3N=C12 |r,t:13|
Show InChI InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1
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n/an/a 3.13E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50396009
PNG
(CHEMBL2163793)
Show SMILES CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC |r,t:2,THB:2:20:5.4.19:7.8.9.10|
Show InChI InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
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n/an/a 3.17E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
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