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40 molecules are shown

Compile data set for download or QSAR
Wt: 244.2
BDBM27149
Wt: 244.2
BDBM27106
Wt: 244.2
BDBM27107
Wt: 272.3
BDBM27108
Wt: 272.3
BDBM27109
Wt: 258.3
BDBM27156
Wt: 218.2
BDBM50251582
Wt: 216.2
BDBM50251583
Wt: 246.3
BDBM50251545
Wt: 246.3
BDBM50251546
Wt: 258.3
BDBM50251547
Wt: 272.3
BDBM50251548
Wt: 286.3
BDBM50251549
Wt: 308.3
BDBM50251551
Wt: 286.3
BDBM50251695
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 27149,27106,27107,27108,27109,27156,50251582,50251583,50251545,50251546,50251547,50251548,50251549,50251551,50251695   
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))
BDBM27149
PNG
(2-(2-methylpyrrolidin-2-yl)-1H-1,3-benzodiazole-4-...)
Show SMILES CC1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)
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4 -11.3n/an/an/an/an/a8.022



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


J Med Chem 52: 514-23 (2009)


Article DOI: 10.1021/jm801171j
BindingDB Entry DOI: 10.7270/Q2DN43CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27106
PNG
(2-[(2R)-1-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES CN1CCC[C@@H]1c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-17-7-3-6-10(17)13-15-9-5-2-4-8(12(14)18)11(9)16-13/h2,4-5,10H,3,6-7H2,1H3,(H2,14,18)(H,15,16)/t10-/m1/s1
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8 -10.9n/an/an/an/an/a8.022



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


Bioorg Med Chem 16: 6965-75 (2008)


Article DOI: 10.1016/j.bmc.2008.05.044
BindingDB Entry DOI: 10.7270/Q2JD4V3X
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50251546
PNG
(2-(1-(isopropylamino)ethyl)-1H-benzo[d]imidazole-4...)
Show SMILES CC(C)NC(C)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H18N4O/c1-7(2)15-8(3)13-16-10-6-4-5-9(12(14)18)11(10)17-13/h4-8,15H,1-3H3,(H2,14,18)(H,16,17)
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12n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 18: 3955-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.023
BindingDB Entry DOI: 10.7270/Q24F1QJK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27156
PNG
(2-(2-ethylpyrrolidin-2-yl)-1H-1,3-benzodiazole-4-c...)
Show SMILES CCC1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C14H18N4O/c1-2-14(7-4-8-16-14)13-17-10-6-3-5-9(12(15)19)11(10)18-13/h3,5-6,16H,2,4,7-8H2,1H3,(H2,15,19)(H,17,18)
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13 -10.6n/an/an/an/an/a8.022



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


J Med Chem 52: 514-23 (2009)


Article DOI: 10.1021/jm801171j
BindingDB Entry DOI: 10.7270/Q2DN43CK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50251695
PNG
(2-(2-(piperidin-1-yl)propan-2-yl)-1H-benzo[d]imida...)
Show SMILES CC(C)(N1CCCCC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C16H22N4O/c1-16(2,20-9-4-3-5-10-20)15-18-12-8-6-7-11(14(17)21)13(12)19-15/h6-8H,3-5,9-10H2,1-2H3,(H2,17,21)(H,18,19)
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15n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 18: 3955-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.023
BindingDB Entry DOI: 10.7270/Q24F1QJK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50251582
PNG
(2-(2-aminopropan-2-yl)-1H-benzo[d]imidazole-4-carb...)
Show SMILES CC(C)(N)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C11H14N4O/c1-11(2,13)10-14-7-5-3-4-6(9(12)16)8(7)15-10/h3-5H,13H2,1-2H3,(H2,12,16)(H,14,15)
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19n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 18: 3955-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.023
BindingDB Entry DOI: 10.7270/Q24F1QJK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27109
PNG
(2-[(2S)-1-(propan-2-yl)pyrrolidin-2-yl]-1H-1,3-ben...)
Show SMILES CC(C)N1CCC[C@H]1c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C15H20N4O/c1-9(2)19-8-4-7-12(19)15-17-11-6-3-5-10(14(16)20)13(11)18-15/h3,5-6,9,12H,4,7-8H2,1-2H3,(H2,16,20)(H,17,18)/t12-/m0/s1
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20 -10.4n/an/an/an/an/a8.022



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


Bioorg Med Chem 16: 6965-75 (2008)


Article DOI: 10.1016/j.bmc.2008.05.044
BindingDB Entry DOI: 10.7270/Q2JD4V3X
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27108
PNG
(2-[(2R)-1-(propan-2-yl)pyrrolidin-2-yl]-1H-1,3-ben...)
Show SMILES CC(C)N1CCC[C@@H]1c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C15H20N4O/c1-9(2)19-8-4-7-12(19)15-17-11-6-3-5-10(14(16)20)13(11)18-15/h3,5-6,9,12H,4,7-8H2,1-2H3,(H2,16,20)(H,17,18)/t12-/m1/s1
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21 -10.4n/an/an/an/an/a8.022



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


Bioorg Med Chem 16: 6965-75 (2008)


Article DOI: 10.1016/j.bmc.2008.05.044
BindingDB Entry DOI: 10.7270/Q2JD4V3X
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50251547
PNG
(2-(1-(cyclopropylmethylamino)ethyl)-1H-benzo[d]imi...)
Show SMILES CC(NCC1CC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C14H18N4O/c1-8(16-7-9-5-6-9)14-17-11-4-2-3-10(13(15)19)12(11)18-14/h2-4,8-9,16H,5-7H2,1H3,(H2,15,19)(H,17,18)
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24n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 18: 3955-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.023
BindingDB Entry DOI: 10.7270/Q24F1QJK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50251583
PNG
(2-(1-aminocyclopropyl)-1H-benzo[d]imidazole-4-carb...)
Show SMILES NC(=O)c1cccc2nc([nH]c12)C1(N)CC1
Show InChI InChI=1S/C11H12N4O/c12-9(16)6-2-1-3-7-8(6)15-10(14-7)11(13)4-5-11/h1-3H,4-5,13H2,(H2,12,16)(H,14,15)
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25n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 18: 3955-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.023
BindingDB Entry DOI: 10.7270/Q24F1QJK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27107
PNG
(2-[(2S)-1-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES CN1CCC[C@H]1c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-17-7-3-6-10(17)13-15-9-5-2-4-8(12(14)18)11(9)16-13/h2,4-5,10H,3,6-7H2,1H3,(H2,14,18)(H,15,16)/t10-/m0/s1
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26 -10.2n/an/an/an/an/a8.022



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


Bioorg Med Chem 16: 6965-75 (2008)


Article DOI: 10.1016/j.bmc.2008.05.044
BindingDB Entry DOI: 10.7270/Q2JD4V3X
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50251548
PNG
(2-(1-(cyclopentylamino)ethyl)-1H-benzo[d]imidazole...)
Show SMILES CC(NC1CCCC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C15H20N4O/c1-9(17-10-5-2-3-6-10)15-18-12-8-4-7-11(14(16)20)13(12)19-15/h4,7-10,17H,2-3,5-6H2,1H3,(H2,16,20)(H,18,19)
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33n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 18: 3955-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.023
BindingDB Entry DOI: 10.7270/Q24F1QJK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50251551
PNG
(2-(1-(phenethylamino)ethyl)-1H-benzo[d]imidazole-4...)
Show SMILES CC(NCCc1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C18H20N4O/c1-12(20-11-10-13-6-3-2-4-7-13)18-21-15-9-5-8-14(17(19)23)16(15)22-18/h2-9,12,20H,10-11H2,1H3,(H2,19,23)(H,21,22)
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35n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 18: 3955-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.023
BindingDB Entry DOI: 10.7270/Q24F1QJK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50251545
PNG
(2-(1-(propylamino)ethyl)-1H-benzo[d]imidazole-4-ca...)
Show SMILES CCCNC(C)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H18N4O/c1-3-7-15-8(2)13-16-10-6-4-5-9(12(14)18)11(10)17-13/h4-6,8,15H,3,7H2,1-2H3,(H2,14,18)(H,16,17)
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41n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 18: 3955-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.023
BindingDB Entry DOI: 10.7270/Q24F1QJK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50251549
PNG
(2-(1-(cyclohexylamino)ethyl)-1H-benzo[d]imidazole-...)
Show SMILES CC(NC1CCCCC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C16H22N4O/c1-10(18-11-6-3-2-4-7-11)16-19-13-9-5-8-12(15(17)21)14(13)20-16/h5,8-11,18H,2-4,6-7H2,1H3,(H2,17,21)(H,19,20)
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53n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 18: 3955-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.023
BindingDB Entry DOI: 10.7270/Q24F1QJK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50251695
PNG
(2-(2-(piperidin-1-yl)propan-2-yl)-1H-benzo[d]imida...)
Show SMILES CC(C)(N1CCCCC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C16H22N4O/c1-16(2,20-9-4-3-5-10-20)15-18-12-8-6-7-11(14(17)21)13(12)19-15/h6-8H,3-5,9-10H2,1-2H3,(H2,17,21)(H,18,19)
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n/an/an/an/a 3.10n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) in cell based assay


Bioorg Med Chem Lett 18: 3955-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.023
BindingDB Entry DOI: 10.7270/Q24F1QJK
More data for this
Ligand-Target Pair