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Compile Data Set for Download or QSAR

Found 52 hits with Last Name = 'markova' and Initial = 'n'   
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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n/an/a 3.40n/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 4n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of TNKS2


J Med Chem 53: 5352-5 (2010)


Article DOI: 10.1021/jm100249w
BindingDB Entry DOI: 10.7270/Q2M32WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31172
PNG
(3-hydroxyquinolin-2(1H)-one, 26)
Show SMILES Oc1cc2c(Cl)c(F)ccc2[nH]c1=O
Show InChI InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)
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n/an/a 8.20n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31156
PNG
(3-hydroxyquinolin-2(1H)-one, 10)
Show SMILES Oc1cc2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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n/an/a 9n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 11n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of TNKS1


J Med Chem 53: 5352-5 (2010)


Article DOI: 10.1021/jm100249w
BindingDB Entry DOI: 10.7270/Q2M32WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 11.9n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31147
PNG
(4H-furo[3,2-b]pyrrole-5-carboxylic acid | 5-carbox...)
Show SMILES OC(=O)c1cc2occc2[nH]1
Show InChI InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 17.2n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM23174
PNG
(6-chloro-1,2-benzoxazol-3-ol | 6-chlorobenzo[d]iso...)
Show SMILES Clc1ccc2c(c1)o[nH]c2=O
Show InChI InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
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n/an/a 17.2n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 110n/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 145n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human DAAO


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50211362
PNG
(5-methyl-1H-pyrazole-3-carboxylic acid | 5-methyl-...)
Show SMILES Cc1cc(n[nH]1)C(O)=O
Show InChI InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
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n/an/a 473n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50211362
PNG
(5-methyl-1H-pyrazole-3-carboxylic acid | 5-methyl-...)
Show SMILES Cc1cc(n[nH]1)C(O)=O
Show InChI InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
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n/an/a 910n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human DAAO


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Bos taurus)
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Bos taurus)
BDBM31156
PNG
(3-hydroxyquinolin-2(1H)-one, 10)
Show SMILES Oc1cc2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50211362
PNG
(5-methyl-1H-pyrazole-3-carboxylic acid | 5-methyl-...)
Show SMILES Cc1cc(n[nH]1)C(O)=O
Show InChI InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM23174
PNG
(6-chloro-1,2-benzoxazol-3-ol | 6-chlorobenzo[d]iso...)
Show SMILES Clc1ccc2c(c1)o[nH]c2=O
Show InChI InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Bos taurus)
BDBM23174
PNG
(6-chloro-1,2-benzoxazol-3-ol | 6-chlorobenzo[d]iso...)
Show SMILES Clc1ccc2c(c1)o[nH]c2=O
Show InChI InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM31172
PNG
(3-hydroxyquinolin-2(1H)-one, 26)
Show SMILES Oc1cc2c(Cl)c(F)ccc2[nH]c1=O
Show InChI InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)
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Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM31156
PNG
(3-hydroxyquinolin-2(1H)-one, 10)
Show SMILES Oc1cc2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Bos taurus)
BDBM31172
PNG
(3-hydroxyquinolin-2(1H)-one, 26)
Show SMILES Oc1cc2c(Cl)c(F)ccc2[nH]c1=O
Show InChI InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Bos taurus)
BDBM31147
PNG
(4H-furo[3,2-b]pyrrole-5-carboxylic acid | 5-carbox...)
Show SMILES OC(=O)c1cc2occc2[nH]1
Show InChI InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-aspartate oxidase


(Bos taurus)
BDBM50211362
PNG
(5-methyl-1H-pyrazole-3-carboxylic acid | 5-methyl-...)
Show SMILES Cc1cc(n[nH]1)C(O)=O
Show InChI InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM31147
PNG
(4H-furo[3,2-b]pyrrole-5-carboxylic acid | 5-carbox...)
Show SMILES OC(=O)c1cc2occc2[nH]1
Show InChI InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/an/a 14n/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity to full-length human recombinant TNSK2 expressed in Escherichia coli by isothermal titration calorimetry


J Med Chem 53: 5352-5 (2010)


Article DOI: 10.1021/jm100249w
BindingDB Entry DOI: 10.7270/Q2M32WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/an/a 8n/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant TNSK1 expressed in Escherichia coli by isothermal titration calorimetry


J Med Chem 53: 5352-5 (2010)


Article DOI: 10.1021/jm100249w
BindingDB Entry DOI: 10.7270/Q2M32WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/an/a 620n/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity to PARP1 by isothermal titration calorimetry


J Med Chem 53: 5352-5 (2010)


Article DOI: 10.1021/jm100249w
BindingDB Entry DOI: 10.7270/Q2M32WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/an/a 100n/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity to TNKS1


J Med Chem 53: 5352-5 (2010)


Article DOI: 10.1021/jm100249w
BindingDB Entry DOI: 10.7270/Q2M32WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/an/a 10n/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity to TNKS2


J Med Chem 53: 5352-5 (2010)


Article DOI: 10.1021/jm100249w
BindingDB Entry DOI: 10.7270/Q2M32WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31172
PNG
(3-hydroxyquinolin-2(1H)-one, 26)
Show SMILES Oc1cc2c(Cl)c(F)ccc2[nH]c1=O
Show InChI InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)
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n/an/an/a 4.60n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31156
PNG
(3-hydroxyquinolin-2(1H)-one, 10)
Show SMILES Oc1cc2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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n/an/an/a 7n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 33n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31147
PNG
(4H-furo[3,2-b]pyrrole-5-carboxylic acid | 5-carbox...)
Show SMILES OC(=O)c1cc2occc2[nH]1
Show InChI InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 37n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM23174
PNG
(6-chloro-1,2-benzoxazol-3-ol | 6-chlorobenzo[d]iso...)
Show SMILES Clc1ccc2c(c1)o[nH]c2=O
Show InChI InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
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n/an/an/a 18n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 6n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by kinetic study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31147
PNG
(4H-furo[3,2-b]pyrrole-5-carboxylic acid | 5-carbox...)
Show SMILES OC(=O)c1cc2occc2[nH]1
Show InChI InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 3.10n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by kinetic study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM23174
PNG
(6-chloro-1,2-benzoxazol-3-ol | 6-chlorobenzo[d]iso...)
Show SMILES Clc1ccc2c(c1)o[nH]c2=O
Show InChI InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
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n/an/an/a 13n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by kinetic study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50211362
PNG
(5-methyl-1H-pyrazole-3-carboxylic acid | 5-methyl-...)
Show SMILES Cc1cc(n[nH]1)C(O)=O
Show InChI InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
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n/an/an/a 900n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by kinetic study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31172
PNG
(3-hydroxyquinolin-2(1H)-one, 26)
Show SMILES Oc1cc2c(Cl)c(F)ccc2[nH]c1=O
Show InChI InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)
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n/an/an/a 5.5n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31156
PNG
(3-hydroxyquinolin-2(1H)-one, 10)
Show SMILES Oc1cc2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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n/an/an/a 2.5n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 19n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31147
PNG
(4H-furo[3,2-b]pyrrole-5-carboxylic acid | 5-carbox...)
Show SMILES OC(=O)c1cc2occc2[nH]1
Show InChI InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 14n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM23174
PNG
(6-chloro-1,2-benzoxazol-3-ol | 6-chlorobenzo[d]iso...)
Show SMILES Clc1ccc2c(c1)o[nH]c2=O
Show InChI InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
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n/an/an/a 14n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50211362
PNG
(5-methyl-1H-pyrazole-3-carboxylic acid | 5-methyl-...)
Show SMILES Cc1cc(n[nH]1)C(O)=O
Show InChI InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
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n/an/an/a 617n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis


Eur J Med Chem 46: 4808-19 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.023
BindingDB Entry DOI: 10.7270/Q2BK1CRC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50277614
PNG
(2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]py...)
Show SMILES Cc1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
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n/an/an/a 200n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP1


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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n/an/an/a 19n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP1 by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/an/a 110n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP1 by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50277614
PNG
(2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]py...)
Show SMILES Cc1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
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n/an/an/a 150n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP1 by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3)


(Homo sapiens (Human))
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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n/an/an/a 70n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP3 PARP domain by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3)


(Homo sapiens (Human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/an/a 700n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP3 PARP domain by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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