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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'vuorela' and Initial = 'pm'   
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
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)
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
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 (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))
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 (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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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))
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
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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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
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))
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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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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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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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))
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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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))
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))
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))
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


(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
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
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
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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50336474
PNG
(CHEMBL1668495 | ethyl 4-(3,4-dimethoxyphenyl)-2-(3...)
Show SMILES CCOC(=O)c1c(NC(=O)CCN2CCC(C)CC2)scc1-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C24H32N2O5S/c1-5-31-24(28)22-18(17-6-7-19(29-3)20(14-17)30-4)15-32-23(22)25-21(27)10-13-26-11-8-16(2)9-12-26/h6-7,14-16H,5,8-13H2,1-4H3,(H,25,27)
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n/an/a 3.28E+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
Poly [ADP-ribose] polymerase 1


(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 4.20E+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


(Electrophorus electricus (Electric eel))
BDBM50336475
PNG
((S)-ethyl 5-methyl-2-(3-(4-methylpiperidin-1-yl)pr...)
Show SMILES CCOC(=O)c1c(NC(=O)CCN2CCC(C)CC2)sc2CC[C@H](C)Cc12 |r|
Show InChI InChI=1S/C21H32N2O3S/c1-4-26-21(25)19-16-13-15(3)5-6-17(16)27-20(19)22-18(24)9-12-23-10-7-14(2)8-11-23/h14-15H,4-13H2,1-3H3,(H,22,24)/t15-/m0/s1
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n/an/a 5.99E+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
Poly [ADP-ribose] polymerase 1


(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 7.50E+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))
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 9.50E+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))
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 9.90E+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))
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 2.50E+4n/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))
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>1.00E+5n/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))
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 1.00E+5n/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
Beta-lactoglobulin


(Bos taurus)
BDBM50092056
PNG
((2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclo...)
Show SMILES C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C |c:12|
Show InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
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n/an/an/a 36n/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Binding affinity to bovine beta-lactoglobulins by fluorescence spectroscopy


J Med Chem 53: 514-8 (2010)


Article DOI: 10.1021/jm901309r
BindingDB Entry DOI: 10.7270/Q27M08WZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactoglobulin


(Bos taurus)
BDBM50378566
PNG
(CHEMBL571411)
Show SMILES CC1=C(\C=C\c2ccc(\C=C\C(O)=O)cc2)C(C)(C)CCC1 |c:1|
Show InChI InChI=1S/C20H24O2/c1-15-5-4-14-20(2,3)18(15)12-10-16-6-8-17(9-7-16)11-13-19(21)22/h6-13H,4-5,14H2,1-3H3,(H,21,22)/b12-10+,13-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 153n/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Binding affinity to bovine beta-lactoglobulins by fluorescence spectroscopy


J Med Chem 53: 514-8 (2010)


Article DOI: 10.1021/jm901309r
BindingDB Entry DOI: 10.7270/Q27M08WZ
More data for this
Ligand-Target Pair