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7 similar compounds to monomer 50387914

Compile data set for download or QSAR
Wt: 342.3
BDBM50387915
Wt: 328.3
BDBM50387918
Wt: 371.3
BDBM50387921
Wt: 360.3
BDBM50387922
Wt: 386.4
BDBM50387923
Wt: 463.5
BDBM50387924
Wt: 434.4
BDBM50387925

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 50387915,50387918,50387921,50387922,50387923,50387924,50387925   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50387925
PNG
(CHEMBL2058688 | US9283222, 479)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1NC(=O)CCC(=O)c1ccccc1
Show InChI InChI=1S/C24H23FN4O3/c25-18-9-8-15(14-20-23-17(7-4-12-26-23)24(32)29-28-20)13-19(18)27-22(31)11-10-21(30)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,26H,4,7,10-12,14H2,(H,27,31)(H,29,32)
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1.30n/an/an/an/an/an/a8.0n/a



AbbVie Inc.

US Patent


Assay Description
PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi...


US Patent US9283222 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ64XD
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387925
PNG
(CHEMBL2058688 | US9283222, 479)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1NC(=O)CCC(=O)c1ccccc1
Show InChI InChI=1S/C24H23FN4O3/c25-18-9-8-15(14-20-23-17(7-4-12-26-23)24(32)29-28-20)13-19(18)27-22(31)11-10-21(30)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,26H,4,7,10-12,14H2,(H,27,31)(H,29,32)
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1.30n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387924
PNG
(CHEMBL2058687 | US9283222, 474)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1NC(=O)CCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C25H26FN5O3/c26-19-12-11-16(15-21-24-18(8-5-13-27-24)25(34)31-30-21)14-20(19)29-23(33)10-4-9-22(32)28-17-6-2-1-3-7-17/h1-3,6-7,11-12,14,27H,4-5,8-10,13,15H2,(H,28,32)(H,29,33)(H,31,34)
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1.40n/an/an/an/an/an/a8.0n/a



AbbVie Inc.

US Patent


Assay Description
PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi...


US Patent US9283222 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ64XD
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387924
PNG
(CHEMBL2058687 | US9283222, 474)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1NC(=O)CCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C25H26FN5O3/c26-19-12-11-16(15-21-24-18(8-5-13-27-24)25(34)31-30-21)14-20(19)29-23(33)10-4-9-22(32)28-17-6-2-1-3-7-17/h1-3,6-7,11-12,14,27H,4-5,8-10,13,15H2,(H,28,32)(H,29,33)(H,31,34)
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1.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387918
PNG
(CHEMBL2058680 | US9283222, 459)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1N1CCC1=O
Show InChI InChI=1S/C17H17FN4O2/c18-12-4-3-10(9-14(12)22-7-5-15(22)23)8-13-16-11(2-1-6-19-16)17(24)21-20-13/h3-4,9,19H,1-2,5-8H2,(H,21,24)
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3n/an/an/an/an/an/a8.0n/a



AbbVie Inc.

US Patent


Assay Description
PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi...


US Patent US9283222 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ64XD
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387918
PNG
(CHEMBL2058680 | US9283222, 459)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1N1CCC1=O
Show InChI InChI=1S/C17H17FN4O2/c18-12-4-3-10(9-14(12)22-7-5-15(22)23)8-13-16-11(2-1-6-19-16)17(24)21-20-13/h3-4,9,19H,1-2,5-8H2,(H,21,24)
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387923
PNG
(CHEMBL2058686 | US9283222, 477)
Show SMILES CC(=O)CCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F
Show InChI InChI=1S/C20H23FN4O3/c1-12(26)4-2-6-18(27)23-16-10-13(7-8-15(16)21)11-17-19-14(5-3-9-22-19)20(28)25-24-17/h7-8,10,22H,2-6,9,11H2,1H3,(H,23,27)(H,25,28)
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4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387923
PNG
(CHEMBL2058686 | US9283222, 477)
Show SMILES CC(=O)CCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F
Show InChI InChI=1S/C20H23FN4O3/c1-12(26)4-2-6-18(27)23-16-10-13(7-8-15(16)21)11-17-19-14(5-3-9-22-19)20(28)25-24-17/h7-8,10,22H,2-6,9,11H2,1H3,(H,23,27)(H,25,28)
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US Patent
4n/an/an/an/an/an/a8.0n/a



AbbVie Inc.

US Patent


Assay Description
PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi...


US Patent US9283222 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ64XD
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387915
PNG
(CHEMBL2058679 | US9283222, 464)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1N1CCCC1=O
Show InChI InChI=1S/C18H19FN4O2/c19-13-6-5-11(10-15(13)23-8-2-4-16(23)24)9-14-17-12(3-1-7-20-17)18(25)22-21-14/h5-6,10,20H,1-4,7-9H2,(H,22,25)
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5n/an/an/an/an/an/a8.0n/a



AbbVie Inc.

US Patent


Assay Description
PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi...


US Patent US9283222 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ64XD
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387915
PNG
(CHEMBL2058679 | US9283222, 464)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1N1CCCC1=O
Show InChI InChI=1S/C18H19FN4O2/c19-13-6-5-11(10-15(13)23-8-2-4-16(23)24)9-14-17-12(3-1-7-20-17)18(25)22-21-14/h5-6,10,20H,1-4,7-9H2,(H,22,25)
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6n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387922
PNG
(CHEMBL2058685 | US9283222, 476)
Show SMILES COCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F
Show InChI InChI=1S/C18H21FN4O3/c1-26-8-6-16(24)21-14-9-11(4-5-13(14)19)10-15-17-12(3-2-7-20-17)18(25)23-22-15/h4-5,9,20H,2-3,6-8,10H2,1H3,(H,21,24)(H,23,25)
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12n/an/an/an/an/an/a8.0n/a



AbbVie Inc.

US Patent


Assay Description
PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi...


US Patent US9283222 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ64XD
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387922
PNG
(CHEMBL2058685 | US9283222, 476)
Show SMILES COCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F
Show InChI InChI=1S/C18H21FN4O3/c1-26-8-6-16(24)21-14-9-11(4-5-13(14)19)10-15-17-12(3-2-7-20-17)18(25)23-22-15/h4-5,9,20H,2-3,6-8,10H2,1H3,(H,21,24)(H,23,25)
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12n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387921
PNG
(CHEMBL2058684 | US9283222, 606)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1N1C(=O)CCNC1=O
Show InChI InChI=1S/C18H18FN5O3/c19-12-4-3-10(9-14(12)24-15(25)5-7-21-18(24)27)8-13-16-11(2-1-6-20-16)17(26)23-22-13/h3-4,9,20H,1-2,5-8H2,(H,21,27)(H,23,26)
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17n/an/an/an/an/an/a8.0n/a



AbbVie Inc.

US Patent


Assay Description
PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi...


US Patent US9283222 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ64XD
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387921
PNG
(CHEMBL2058684 | US9283222, 606)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1N1C(=O)CCNC1=O
Show InChI InChI=1S/C18H18FN5O3/c19-12-4-3-10(9-14(12)24-15(25)5-7-21-18(24)27)8-13-16-11(2-1-6-20-16)17(26)23-22-13/h3-4,9,20H,1-2,5-8H2,(H,21,27)(H,23,26)
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17n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387915
PNG
(CHEMBL2058679 | US9283222, 464)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1N1CCCC1=O
Show InChI InChI=1S/C18H19FN4O2/c19-13-6-5-11(10-15(13)23-8-2-4-16(23)24)9-14-17-12(3-1-7-20-17)18(25)22-21-14/h5-6,10,20H,1-4,7-9H2,(H,22,25)
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n/an/an/an/a 11n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostain...


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387918
PNG
(CHEMBL2058680 | US9283222, 459)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1N1CCC1=O
Show InChI InChI=1S/C17H17FN4O2/c18-12-4-3-10(9-14(12)22-7-5-15(22)23)8-13-16-11(2-1-6-19-16)17(24)21-20-13/h3-4,9,19H,1-2,5-8H2,(H,21,24)
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n/an/an/an/a 22n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostain...


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387922
PNG
(CHEMBL2058685 | US9283222, 476)
Show SMILES COCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F
Show InChI InChI=1S/C18H21FN4O3/c1-26-8-6-16(24)21-14-9-11(4-5-13(14)19)10-15-17-12(3-2-7-20-17)18(25)23-22-15/h4-5,9,20H,2-3,6-8,10H2,1H3,(H,21,24)(H,23,25)
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n/an/an/an/a 134n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostain...


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387923
PNG
(CHEMBL2058686 | US9283222, 477)
Show SMILES CC(=O)CCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F
Show InChI InChI=1S/C20H23FN4O3/c1-12(26)4-2-6-18(27)23-16-10-13(7-8-15(16)21)11-17-19-14(5-3-9-22-19)20(28)25-24-17/h7-8,10,22H,2-6,9,11H2,1H3,(H,23,27)(H,25,28)
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n/an/an/an/a 27n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostain...


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387924
PNG
(CHEMBL2058687 | US9283222, 474)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1NC(=O)CCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C25H26FN5O3/c26-19-12-11-16(15-21-24-18(8-5-13-27-24)25(34)31-30-21)14-20(19)29-23(33)10-4-9-22(32)28-17-6-2-1-3-7-17/h1-3,6-7,11-12,14,27H,4-5,8-10,13,15H2,(H,28,32)(H,29,33)(H,31,34)
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n/an/an/an/a 16n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostain...


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387925
PNG
(CHEMBL2058688 | US9283222, 479)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1NC(=O)CCC(=O)c1ccccc1
Show InChI InChI=1S/C24H23FN4O3/c25-18-9-8-15(14-20-23-17(7-4-12-26-23)24(32)29-28-20)13-19(18)27-22(31)11-10-21(30)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,26H,4,7,10-12,14H2,(H,27,31)(H,29,32)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 16n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostain...


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair