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Compile Data Set for Download or QSAR

Found 70 hits with Last Name = 'sunderland' and Initial = 'pt'   
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))
BDBM50341860
PNG
(8-chloro-2-(4-(4-(4-fluorophenyl)-5,6-dihydropyrid...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1 |t:8|
Show InChI InChI=1S/C23H23ClFN3O/c24-20-5-3-4-19-22(20)26-21(27-23(19)29)6-1-2-13-28-14-11-17(12-15-28)16-7-9-18(25)10-8-16/h3-5,7-11H,1-2,6,12-15H2,(H,26,27,29)
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n/an/a 13n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50341859
PNG
(2-(4-chlorophenyl)quinoxaline-5-carboxamide | CHEM...)
Show SMILES NC(=O)c1cccc2nc(cnc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-14-11(15(17)20)2-1-3-12(14)19-13/h1-8H,(H2,17,20)
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n/an/a 30n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341859
PNG
(2-(4-chlorophenyl)quinoxaline-5-carboxamide | CHEM...)
Show SMILES NC(=O)c1cccc2nc(cnc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-14-11(15(17)20)2-1-3-12(14)19-13/h1-8H,(H2,17,20)
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n/an/a 90n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50438603
PNG
(CHEMBL2414044)
Show SMILES Cc1ccc(cc1)-c1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C16H14N2O/c1-10-5-7-11(8-6-10)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
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n/an/a 120n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50438601
PNG
(CHEMBL2414046)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H11ClN2O/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,17H2,(H,18,19)
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n/an/a 160n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50438605
PNG
(CHEMBL2414042)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H11F3N2O/c17-16(18,19)10-6-4-9(5-7-10)14-8-12-11(15(22)21-14)2-1-3-13(12)20/h1-8H,20H2,(H,21,22)
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n/an/a 170n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50438600
PNG
(CHEMBL2414048)
Show SMILES Cc1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C10H10N2O/c1-6-5-8-7(10(13)12-6)3-2-4-9(8)11/h2-5H,11H2,1H3,(H,12,13)
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n/an/a 230n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Bos taurus)
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 250n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of calf thymus PARP-1


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50438600
PNG
(CHEMBL2414048)
Show SMILES Cc1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C10H10N2O/c1-6-5-8-7(10(13)12-6)3-2-4-9(8)11/h2-5H,11H2,1H3,(H,12,13)
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n/an/a 260n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 300n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) in broken nuclear preparation


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50438608
PNG
(CHEMBL2414049)
Show SMILES CCCCCc1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C14H18N2O/c1-2-3-4-6-10-9-12-11(14(17)16-10)7-5-8-13(12)15/h5,7-9H,2-4,6,15H2,1H3,(H,16,17)
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n/an/a 320n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50438605
PNG
(CHEMBL2414042)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H11F3N2O/c17-16(18,19)10-6-4-9(5-7-10)14-8-12-11(15(22)21-14)2-1-3-13(12)20/h1-8H,20H2,(H,21,22)
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n/an/a 330n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50438604
PNG
(CHEMBL2414043)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1ccccc1
Show InChI InChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18)
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n/an/a 480n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50438599
PNG
(CHEMBL2414051)
Show SMILES CCc1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C11H12N2O/c1-2-7-6-9-8(11(14)13-7)4-3-5-10(9)12/h3-6H,2,12H2,1H3,(H,13,14)
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n/an/a 490n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341860
PNG
(8-chloro-2-(4-(4-(4-fluorophenyl)-5,6-dihydropyrid...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1 |t:8|
Show InChI InChI=1S/C23H23ClFN3O/c24-20-5-3-4-19-22(20)26-21(27-23(19)29)6-1-2-13-28-14-11-17(12-15-28)16-7-9-18(25)10-8-16/h3-5,7-11H,1-2,6,12-15H2,(H,26,27,29)
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n/an/a 500n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341856
PNG
(5-(Carboxymethylamino)isoquinolin-1-one | CHEMBL17...)
Show SMILES OC(=O)CNc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C11H10N2O3/c14-10(15)6-13-9-3-1-2-8-7(9)4-5-12-11(8)16/h1-5,13H,6H2,(H,12,16)(H,14,15)
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n/an/a 550n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50341857
PNG
(5-Amino-2-(2-carboxyethyl)isoquinolin-1-one | CHEM...)
Show SMILES Nc1cccc2c1ccn(CCC(O)=O)c2=O
Show InChI InChI=1S/C12H12N2O3/c13-10-3-1-2-9-8(10)4-6-14(12(9)17)7-5-11(15)16/h1-4,6H,5,7,13H2,(H,15,16)
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n/an/a 550n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50438601
PNG
(CHEMBL2414046)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H11ClN2O/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,17H2,(H,18,19)
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n/an/a 570n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50438602
PNG
(CHEMBL2414045)
Show SMILES COc1ccc(cc1)-c1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C16H14N2O2/c1-20-11-7-5-10(6-8-11)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
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n/an/a 730n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50438599
PNG
(CHEMBL2414051)
Show SMILES CCc1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C11H12N2O/c1-2-7-6-9-8(11(14)13-7)4-3-5-10(9)12/h3-6H,2,12H2,1H3,(H,13,14)
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n/an/a 830n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50438603
PNG
(CHEMBL2414044)
Show SMILES Cc1ccc(cc1)-c1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C16H14N2O/c1-10-5-7-11(8-6-10)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
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n/an/a 880n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50438602
PNG
(CHEMBL2414045)
Show SMILES COc1ccc(cc1)-c1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C16H14N2O2/c1-20-11-7-5-10(6-8-11)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
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n/an/a 900n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 940n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 1.05E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of mouse PARP-2


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 1.05E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50438604
PNG
(CHEMBL2414043)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1ccccc1
Show InChI InChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18)
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n/an/a 1.07E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50438606
PNG
(CHEMBL2414052)
Show SMILES CC(C)Cc1cc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C13H16N2O/c1-8(2)6-9-7-11-10(13(16)15-9)4-3-5-12(11)14/h3-5,7-8H,6,14H2,1-2H3,(H,15,16)
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n/an/a 1.17E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341867
PNG
(5-(4-Iodobenzamido)isoquinolin-1-one | CHEMBL17670...)
Show SMILES Ic1ccc(cc1)C(=O)Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C16H11IN2O2/c17-11-6-4-10(5-7-11)15(20)19-14-3-1-2-13-12(14)8-9-18-16(13)21/h1-9H,(H,18,21)(H,19,20)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341861
PNG
(5-Benzamidoisoquinolin-1-one | CHEMBL1767054)
Show SMILES O=C(Nc1cccc2c1cc[nH]c2=O)c1ccccc1
Show InChI InChI=1S/C16H12N2O2/c19-15(11-5-2-1-3-6-11)18-14-8-4-7-13-12(14)9-10-17-16(13)20/h1-10H,(H,17,20)(H,18,19)
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM39220
PNG
((1-oxidanylidene-2H-isoquinolin-5-yl) benzoate | (...)
Show SMILES O=C(Oc1cccc2c1cc[nH]c2=O)c1ccccc1
Show InChI InChI=1S/C16H11NO3/c18-15-13-7-4-8-14(12(13)9-10-17-15)20-16(19)11-5-2-1-3-6-11/h1-10H,(H,17,18)
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341857
PNG
(5-Amino-2-(2-carboxyethyl)isoquinolin-1-one | CHEM...)
Show SMILES Nc1cccc2c1ccn(CCC(O)=O)c2=O
Show InChI InChI=1S/C12H12N2O3/c13-10-3-1-2-9-8(10)4-6-14(12(9)17)7-5-11(15)16/h1-4,6H,5,7,13H2,(H,15,16)
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50341856
PNG
(5-(Carboxymethylamino)isoquinolin-1-one | CHEMBL17...)
Show SMILES OC(=O)CNc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C11H10N2O3/c14-10(15)6-13-9-3-1-2-8-7(9)4-5-12-11(8)16/h1-5,13H,6H2,(H,12,16)(H,14,15)
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341863
PNG
(5-(4-Nitrobenzamido)isoquinolin-1-one | CHEMBL1767...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C16H11N3O4/c20-15(10-4-6-11(7-5-10)19(22)23)18-14-3-1-2-13-12(14)8-9-17-16(13)21/h1-9H,(H,17,21)(H,18,20)
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341877
PNG
(3-(1-Oxoisoquinolin-5-yl)propanoic acid | CHEMBL17...)
Show SMILES OC(=O)CCc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C12H11NO3/c14-11(15)5-4-8-2-1-3-10-9(8)6-7-13-12(10)16/h1-3,6-7H,4-5H2,(H,13,16)(H,14,15)
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50341863
PNG
(5-(4-Nitrobenzamido)isoquinolin-1-one | CHEMBL1767...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C16H11N3O4/c20-15(10-4-6-11(7-5-10)19(22)23)18-14-3-1-2-13-12(14)8-9-17-16(13)21/h1-9H,(H,17,21)(H,18,20)
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341869
PNG
(5-(2-Iodobenzamido)isoquinolin-1-one | CHEMBL17670...)
Show SMILES Ic1ccccc1C(=O)Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C16H11IN2O2/c17-13-6-2-1-4-12(13)16(21)19-14-7-3-5-11-10(14)8-9-18-15(11)20/h1-9H,(H,18,20)(H,19,21)
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341864
PNG
(5-(4-Trifluoromethylbenzamido)isoquinolin-1-one | ...)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C17H11F3N2O2/c18-17(19,20)11-6-4-10(5-7-11)15(23)22-14-3-1-2-13-12(14)8-9-21-16(13)24/h1-9H,(H,21,24)(H,22,23)
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341865
PNG
(5-(4-Fluorobenzamido)isoquinolin-1-one | CHEMBL176...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C16H11FN2O2/c17-11-6-4-10(5-7-11)15(20)19-14-3-1-2-13-12(14)8-9-18-16(13)21/h1-9H,(H,18,21)(H,19,20)
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341866
PNG
(5-(4-Chlorobenzamido)isoquinolin-1-one | CHEMBL176...)
Show SMILES Clc1ccc(cc1)C(=O)Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C16H11ClN2O2/c17-11-6-4-10(5-7-11)15(20)19-14-3-1-2-13-12(14)8-9-18-16(13)21/h1-9H,(H,18,21)(H,19,20)
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM39220
PNG
((1-oxidanylidene-2H-isoquinolin-5-yl) benzoate | (...)
Show SMILES O=C(Oc1cccc2c1cc[nH]c2=O)c1ccccc1
Show InChI InChI=1S/C16H11NO3/c18-15-13-7-4-8-14(12(13)9-10-17-15)20-16(19)11-5-2-1-3-6-11/h1-10H,(H,17,18)
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n/an/a 4.10E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50341869
PNG
(5-(2-Iodobenzamido)isoquinolin-1-one | CHEMBL17670...)
Show SMILES Ic1ccccc1C(=O)Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C16H11IN2O2/c17-13-6-2-1-4-12(13)16(21)19-14-7-3-5-11-10(14)8-9-18-15(11)20/h1-9H,(H,18,20)(H,19,21)
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n/an/a 4.50E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341876
PNG
(CHEMBL1767063 | E-3-(1-Oxoisoquinolin-5-yl)propeno...)
Show SMILES OC(=O)\C=C\c1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C12H9NO3/c14-11(15)5-4-8-2-1-3-10-9(8)6-7-13-12(10)16/h1-7H,(H,13,16)(H,14,15)/b5-4+
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B.MOAD
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UniChem
Article
PubMed
n/an/a 4.70E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50438607
PNG
(CHEMBL2414050)
Show SMILES Nc1cccc2c1cc(Cc1ccccc1)[nH]c2=O
Show InChI InChI=1S/C16H14N2O/c17-15-8-4-7-13-14(15)10-12(18-16(13)19)9-11-5-2-1-3-6-11/h1-8,10H,9,17H2,(H,18,19)
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antibodypedia
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n/an/a 5.14E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341868
PNG
(5-(2-Methylbenzamido)isoquinolin-1-one | CHEMBL176...)
Show SMILES Cc1ccccc1C(=O)Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C17H14N2O2/c1-11-5-2-3-6-12(11)17(21)19-15-8-4-7-14-13(15)9-10-18-16(14)20/h2-10H,1H3,(H,18,20)(H,19,21)
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n/an/a 5.60E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50438609
PNG
(CHEMBL2414047)
Show SMILES Nc1cccc2c1cc([nH]c2=O)-c1cccs1
Show InChI InChI=1S/C13H10N2OS/c14-10-4-1-3-8-9(10)7-11(15-13(8)16)12-5-2-6-17-12/h1-7H,14H2,(H,15,16)
PDB
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antibodypedia
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UniChem
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n/an/a 5.61E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay


Bioorg Med Chem 21: 5218-27 (2013)


Article DOI: 10.1016/j.bmc.2013.06.031
BindingDB Entry DOI: 10.7270/Q2BP047D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341874
PNG
(5-Benzamido-3-methylisoquinolin-1-one | CHEMBL1767...)
Show SMILES Cc1cc2c(NC(=O)c3ccccc3)cccc2c(=O)[nH]1
Show InChI InChI=1S/C17H14N2O2/c1-11-10-14-13(17(21)18-11)8-5-9-15(14)19-16(20)12-6-3-2-4-7-12/h2-10H,1H3,(H,18,21)(H,19,20)
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PubMed
n/an/a 6.30E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50341862
PNG
(5-(4-Methylbenzamido)isoquinolin-1-one | CHEMBL176...)
Show SMILES Cc1ccc(cc1)C(=O)Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C17H14N2O2/c1-11-5-7-12(8-6-11)16(20)19-15-4-2-3-14-13(15)9-10-18-17(14)21/h2-10H,1H3,(H,18,21)(H,19,20)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 6.50E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay


J Med Chem 54: 2049-59 (2011)


Article DOI: 10.1021/jm1010918
BindingDB Entry DOI: 10.7270/Q24B31NC
More data for this
Ligand-Target Pair
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