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Compile Data Set for Download or QSAR

Found 241 hits of ec50 data for polymerid = 232   
Target
(Institution)
LigandTarget
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 (PARP1)


(Homo sapiens (human))
BDBM50251661
PNG
(2-(2-(pyrrolidin-1-yl)propan-2-yl)-1H-benzo[d]imid...)
Show SMILES CC(C)(N1CCCC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C15H20N4O/c1-15(2,19-8-3-4-9-19)14-17-11-7-5-6-10(13(16)20)12(11)18-14/h5-7H,3-4,8-9H2,1-2H3,(H2,16,20)(H,17,18)
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n/an/an/an/a 0.900n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50300018
PNG
(2-(4-(Oxazol-5-yl)phenyl)-1H-benzo[d]imidazole-4-c...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cnco1
Show InChI InChI=1S/C17H12N4O2/c18-16(22)12-2-1-3-13-15(12)21-17(20-13)11-6-4-10(5-7-11)14-8-19-9-23-14/h1-9H,(H2,18,22)(H,20,21)
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n/an/an/an/a 0.990n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315792
PNG
(6-Fluoro-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1H-b...)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1F)C1CCCN1
Show InChI InChI=1S/C18H16F2N4O/c19-10-7-12(17(21)25)16-15(8-10)23-18(24-16)11-4-3-9(6-13(11)20)14-2-1-5-22-14/h3-4,6-8,14,22H,1-2,5H2,(H2,21,25)(H,23,24)
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n/an/an/an/a 1n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315793
PNG
(6-Fluoro-2-(4-piperidin-2-ylphenyl)-1H-benzimidazo...)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1)C1CCCCN1
Show InChI InChI=1S/C19H19FN4O/c20-13-9-14(18(21)25)17-16(10-13)23-19(24-17)12-6-4-11(5-7-12)15-3-1-2-8-22-15/h4-7,9-10,15,22H,1-3,8H2,(H2,21,25)(H,23,24)
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n/an/an/an/a 1n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315779
PNG
((S)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benz...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1F)[C@@H]1CCCN1
Show InChI InChI=1S/C18H17FN4O/c19-13-9-10(14-5-2-8-21-14)6-7-11(13)18-22-15-4-1-3-12(17(20)24)16(15)23-18/h1,3-4,6-7,9,14,21H,2,5,8H2,(H2,20,24)(H,22,23)/t14-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50387946
PNG
(CHEMBL2058928)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1C(=O)N1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C23H24FN7O2/c24-18-5-4-15(14-19-20-16(3-1-6-25-20)21(32)29-28-19)13-17(18)22(33)30-9-11-31(12-10-30)23-26-7-2-8-27-23/h2,4-5,7-8,13,25H,1,3,6,9-12,14H2,(H,29,32)
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n/an/an/an/a 1n/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...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50251657
PNG
(2-(2-(methylamino)propan-2-yl)-1H-benzo[d]imidazol...)
Show SMILES CNC(C)(C)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C12H16N4O/c1-12(2,14-3)11-15-8-6-4-5-7(10(13)17)9(8)16-11/h4-6,14H,1-3H3,(H2,13,17)(H,15,16)
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n/an/an/an/a 1.30n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50387944
PNG
(CHEMBL2058926)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1C(=O)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C24H25FN6O2/c25-19-7-6-16(15-20-22-17(4-3-9-27-22)23(32)29-28-20)14-18(19)24(33)31-12-10-30(11-13-31)21-5-1-2-8-26-21/h1-2,5-8,14,27H,3-4,9-13,15H2,(H,29,32)
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n/an/an/an/a 1.40n/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...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50387942
PNG
(CHEMBL2058923)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C25H26FN5O2/c26-21-9-8-17(16-22-23-19(7-4-10-27-23)24(32)29-28-22)15-20(21)25(33)31-13-11-30(12-14-31)18-5-2-1-3-6-18/h1-3,5-6,8-9,15,27H,4,7,10-14,16H2,(H,29,32)
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n/an/an/an/a 1.70n/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...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50251658
PNG
(2-(2-(dimethylamino)propan-2-yl)-1H-benzo[d]imidaz...)
Show SMILES CN(C)C(C)(C)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H18N4O/c1-13(2,17(3)4)12-15-9-7-5-6-8(11(14)18)10(9)16-12/h5-7H,1-4H3,(H2,14,18)(H,15,16)
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n/an/an/an/a 1.80n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(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)/t13-/m1/s1
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n/an/an/an/a 2n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315795
PNG
(6-Fluoro-2-(2-fluoro-4-piperidin-2-ylphenyl)-1H-be...)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1F)C1CCCCN1
Show InChI InChI=1S/C19H18F2N4O/c20-11-8-13(18(22)26)17-16(9-11)24-19(25-17)12-5-4-10(7-14(12)21)15-3-1-2-6-23-15/h4-5,7-9,15,23H,1-3,6H2,(H2,22,26)(H,24,25)
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n/an/an/an/a 2n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315790
PNG
(6-Fluoro-2-(4-pyrrolidin-2-ylphenyl)-1H-benzimidaz...)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1)C1CCCN1
Show InChI InChI=1S/C18H17FN4O/c19-12-8-13(17(20)24)16-15(9-12)22-18(23-16)11-5-3-10(4-6-11)14-2-1-7-21-14/h3-6,8-9,14,21H,1-2,7H2,(H2,20,24)(H,22,23)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315784
PNG
(2-(4-(1-Methylpiperidin-2-yl)phenyl)-1H-benzimidaz...)
Show SMILES CN1CCCCC1c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C20H22N4O/c1-24-12-3-2-7-17(24)13-8-10-14(11-9-13)20-22-16-6-4-5-15(19(21)25)18(16)23-20/h4-6,8-11,17H,2-3,7,12H2,1H3,(H2,21,25)(H,22,23)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50251620
PNG
(2-(2-(isopropylamino)propan-2-yl)-1H-benzo[d]imida...)
Show SMILES CC(C)NC(C)(C)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C14H20N4O/c1-8(2)18-14(3,4)13-16-10-7-5-6-9(12(15)19)11(10)17-13/h5-8,18H,1-4H3,(H2,15,19)(H,16,17)
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n/an/an/an/a 2n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50251621
PNG
(2-(2-(cyclopropylmethylamino)propan-2-yl)-1H-benzo...)
Show SMILES CC(C)(NCC1CC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C15H20N4O/c1-15(2,17-8-9-6-7-9)14-18-11-5-3-4-10(13(16)20)12(11)19-14/h3-5,9,17H,6-8H2,1-2H3,(H2,16,20)(H,18,19)
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Abbott Laboratories

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50300020
PNG
(2-(4-(1H-Imidazol-2-yl)phenyl)-1H-benzo[d]imidazol...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ncc[nH]1
Show InChI InChI=1S/C17H13N5O/c18-15(23)12-2-1-3-13-14(12)22-17(21-13)11-6-4-10(5-7-11)16-19-8-9-20-16/h1-9H,(H2,18,23)(H,19,20)(H,21,22)
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n/an/an/an/a 2.20n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/an/an/a 2.5n/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 in human HeLa cells assessed as decrease of H2O2-induced PARylation after 3 hrs by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50251619
PNG
(2-(2-(propylamino)propan-2-yl)-1H-benzo[d]imidazol...)
Show SMILES CCCNC(C)(C)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C14H20N4O/c1-4-8-16-14(2,3)13-17-10-7-5-6-9(12(15)19)11(10)18-13/h5-7,16H,4,8H2,1-3H3,(H2,15,19)(H,17,18)
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n/an/an/an/a 3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315797
PNG
((R)-2-(2-Fluoro-4-piperidin-2-yl-phenyl)-1H-benzim...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1F)[C@H]1CCCCN1
Show InChI InChI=1S/C19H19FN4O/c20-14-10-11(15-5-1-2-9-22-15)7-8-12(14)19-23-16-6-3-4-13(18(21)25)17(16)24-19/h3-4,6-8,10,15,22H,1-2,5,9H2,(H2,21,25)(H,23,24)/t15-/m1/s1
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n/an/an/an/a 3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315780
PNG
(2-(4-Pyrrolidin-2-ylphenyl)-1H-benzimidazole-4-car...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCCN1
Show InChI InChI=1S/C18H18N4O/c19-17(23)13-3-1-4-15-16(13)22-18(21-15)12-8-6-11(7-9-12)14-5-2-10-20-14/h1,3-4,6-9,14,20H,2,5,10H2,(H2,19,23)(H,21,22)
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n/an/an/an/a 3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27119
PNG
(2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-4-c...)
Show SMILES CCCN1CCC(CC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)
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n/an/an/an/a 3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(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


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50387945
PNG
(CHEMBL2058927)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1C(=O)N1CCN(CC1)c1cnccn1
Show InChI InChI=1S/C23H24FN7O2/c24-18-4-3-15(13-19-21-16(2-1-5-27-21)22(32)29-28-19)12-17(18)23(33)31-10-8-30(9-11-31)20-14-25-6-7-26-20/h3-4,6-7,12,14,27H,1-2,5,8-11,13H2,(H,29,32)
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n/an/an/an/a 3.30n/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...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50300008
PNG
(2-(4-(1,3,4-Oxadiazol-2-yl)phenyl)-1H-benzo[d]imid...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1nnco1
Show InChI InChI=1S/C16H11N5O2/c17-14(22)11-2-1-3-12-13(11)20-15(19-12)9-4-6-10(7-5-9)16-21-18-8-23-16/h1-8H,(H2,17,22)(H,19,20)
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n/an/an/an/a 3.70n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50300021
PNG
(2-(4-(Thiazol-4-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cscn1
Show InChI InChI=1S/C17H12N4OS/c18-16(22)12-2-1-3-13-15(12)21-17(20-13)11-6-4-10(5-7-11)14-8-23-9-19-14/h1-9H,(H2,18,22)(H,20,21)
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n/an/an/an/a 3.70n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50300019
PNG
(2-(4-(1H-Imidazol-5-yl)phenyl)-1H-benzo[d]imidazol...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C17H13N5O/c18-16(23)12-2-1-3-13-15(12)22-17(21-13)11-6-4-10(5-7-11)14-8-19-9-20-14/h1-9H,(H2,18,23)(H,19,20)(H,21,22)
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n/an/an/an/a 3.70n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315802
PNG
(2-(4-Piperidin-2-ylphenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCCCN1
Show InChI InChI=1S/C19H20N4O/c20-18(24)14-4-3-6-16-17(14)23-19(22-16)13-9-7-12(8-10-13)15-5-1-2-11-21-15/h3-4,6-10,15,21H,1-2,5,11H2,(H2,20,24)(H,22,23)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315782
PNG
(2-(4-(1-Methylpyrrolidin-3-yl)phenyl)-1H-benzimida...)
Show SMILES CN1CCC(C1)c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C19H20N4O/c1-23-10-9-14(11-23)12-5-7-13(8-6-12)19-21-16-4-2-3-15(18(20)24)17(16)22-19/h2-8,14H,9-11H2,1H3,(H2,20,24)(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315781
PNG
(2-(4-(1-Methylpyrrolidin-2-yl)phenyl)-1H-benzimida...)
Show SMILES CN1CCCC1c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C19H20N4O/c1-23-11-3-6-16(23)12-7-9-13(10-8-12)19-21-15-5-2-4-14(18(20)24)17(15)22-19/h2,4-5,7-10,16H,3,6,11H2,1H3,(H2,20,24)(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50251622
PNG
(2-(2-(cyclopentylamino)propan-2-yl)-1H-benzo[d]imi...)
Show SMILES CC(C)(NC1CCCC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C16H22N4O/c1-16(2,20-10-6-3-4-7-10)15-18-12-9-5-8-11(14(17)21)13(12)19-15/h5,8-10,20H,3-4,6-7H2,1-2H3,(H2,17,21)(H,18,19)
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n/an/an/an/a 4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50145214
PNG
(2-(4-((methylamino)methyl)phenyl)-1H-benzo[d]imida...)
Show SMILES CNCc1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C16H16N4O/c1-18-9-10-5-7-11(8-6-10)16-19-13-4-2-3-12(15(17)21)14(13)20-16/h2-8,18H,9H2,1H3,(H2,17,21)(H,19,20)
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n/an/an/an/a 4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315779
PNG
((S)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benz...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1F)[C@@H]1CCCN1
Show InChI InChI=1S/C18H17FN4O/c19-13-9-10(14-5-2-8-21-14)6-7-11(13)18-22-15-4-1-3-12(17(20)24)16(15)23-18/h1,3-4,6-7,9,14,21H,2,5,8H2,(H2,20,24)(H,22,23)/t14-/m0/s1
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n/an/an/an/a 4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315785
PNG
(2-(4-(1-Methyl-piperidin-3-yl)phenyl)-1H-benzimida...)
Show SMILES CN1CCCC(C1)c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C20H22N4O/c1-24-11-3-4-15(12-24)13-7-9-14(10-8-13)20-22-17-6-2-5-16(19(21)25)18(17)23-20/h2,5-10,15H,3-4,11-12H2,1H3,(H2,21,25)(H,22,23)
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n/an/an/an/a 5n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315800
PNG
(2-(4-(1-Isopropylpyrrolidin-2-yl)phenyl)-1H-benzim...)
Show SMILES CC(C)N1CCCC1c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C21H24N4O/c1-13(2)25-12-4-7-18(25)14-8-10-15(11-9-14)21-23-17-6-3-5-16(20(22)26)19(17)24-21/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H2,22,26)(H,23,24)
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n/an/an/an/a 6n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315786
PNG
(2-(4-(1-Methyl-piperidin-4-yl)phenyl)-1H-benzimida...)
Show SMILES CN1CCC(CC1)c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C20H22N4O/c1-24-11-9-14(10-12-24)13-5-7-15(8-6-13)20-22-17-4-2-3-16(19(21)25)18(17)23-20/h2-8,14H,9-12H2,1H3,(H2,21,25)(H,22,23)
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n/an/an/an/a 6n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315794
PNG
(2-(2-Fluoro-4-piperidin-2-ylphenyl)-1H-benzimidazo...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1F)C1CCCCN1
Show InChI InChI=1S/C19H19FN4O/c20-14-10-11(15-5-1-2-9-22-15)7-8-12(14)19-23-16-6-3-4-13(18(21)25)17(16)24-19/h3-4,6-8,10,15,22H,1-2,5,9H2,(H2,21,25)(H,23,24)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315798
PNG
((S)-2-(2-Fluoro-4-piperidin-2-yl-phenyl)-1H-benzim...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1F)[C@@H]1CCCCN1
Show InChI InChI=1S/C19H19FN4O/c20-14-10-11(15-5-1-2-9-22-15)7-8-12(14)19-23-16-6-3-4-13(18(21)25)17(16)24-19/h3-4,6-8,10,15,22H,1-2,5,9H2,(H2,21,25)(H,23,24)/t15-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50387914
PNG
(CHEMBL2058682)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1N1C(=O)CCCC1=O
Show InChI InChI=1S/C19H19FN4O3/c20-13-7-6-11(10-15(13)24-16(25)4-1-5-17(24)26)9-14-18-12(3-2-8-21-18)19(27)23-22-14/h6-7,10,21H,1-5,8-9H2,(H,23,27)
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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...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50387938
PNG
(CHEMBL2058919)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1C(=O)N1CCN(CC1)C(=O)C(F)(F)F
Show InChI InChI=1S/C21H21F4N5O3/c22-15-4-3-12(11-16-17-13(2-1-5-26-17)18(31)28-27-16)10-14(15)19(32)29-6-8-30(9-7-29)20(33)21(23,24)25/h3-4,10,26H,1-2,5-9,11H2,(H,28,31)
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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...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50297829
PNG
(7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-...)
Show SMILES O=c1[nH]c2cc(CN3CCCC3)ccc2n2cccc12
Show InChI InChI=1S/C16H17N3O/c20-16-15-4-3-9-19(15)14-6-5-12(10-13(14)17-16)11-18-7-1-2-8-18/h3-6,9-10H,1-2,7-8,11H2,(H,17,20)
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n/an/an/an/a 6n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315801
PNG
(2-(4-(1-Isopropylpyrrolidin-3-yl)phenyl)-1H-benzim...)
Show SMILES CC(C)N1CCC(C1)c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C21H24N4O/c1-13(2)25-11-10-16(12-25)14-6-8-15(9-7-14)21-23-18-5-3-4-17(20(22)26)19(18)24-21/h3-9,13,16H,10-12H2,1-2H3,(H2,22,26)(H,23,24)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50387934
PNG
(CHEMBL2058915)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1C(=O)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C24H30FN5O2/c25-20-8-7-16(15-21-22-18(6-3-9-26-22)23(31)28-27-21)14-19(20)24(32)30-12-10-29(11-13-30)17-4-1-2-5-17/h7-8,14,17,26H,1-6,9-13,15H2,(H,28,31)
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n/an/an/an/a 7n/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...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50300016
PNG
(2-(4-(Pyridin-2-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C19H14N4O/c20-18(24)14-4-3-6-16-17(14)23-19(22-16)13-9-7-12(8-10-13)15-5-1-2-11-21-15/h1-11H,(H2,20,24)(H,22,23)
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n/an/an/an/a 7.80n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50315787
PNG
(2-(4-(1-Isopropyl-piperidin-2-yl)phenyl)-1H-benzim...)
Show SMILES CC(C)N1CCCCC1c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C22H26N4O/c1-14(2)26-13-4-3-8-19(26)15-9-11-16(12-10-15)22-24-18-7-5-6-17(21(23)27)20(18)25-22/h5-7,9-12,14,19H,3-4,8,13H2,1-2H3,(H2,23,27)(H,24,25)
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n/an/an/an/a 8n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50300016
PNG
(2-(4-(Pyridin-2-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C19H14N4O/c20-18(24)14-4-3-6-16-17(14)23-19(22-16)13-9-7-12(8-10-13)15-5-1-2-11-21-15/h1-11H,(H2,20,24)(H,22,23)
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n/an/an/an/a 8n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50300015
PNG
(2-(4-(Pyridin-3-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H14N4O/c20-18(24)15-4-1-5-16-17(15)23-19(22-16)13-8-6-12(7-9-13)14-3-2-10-21-11-14/h1-11H,(H2,20,24)(H,22,23)
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n/an/an/an/a 9n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50387948
PNG
(CHEMBL2058925)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1C(=O)N1CCN(CC1)c1cccnc1
Show InChI InChI=1S/C24H25FN6O2/c25-20-6-5-16(14-21-22-18(4-2-8-27-22)23(32)29-28-21)13-19(20)24(33)31-11-9-30(10-12-31)17-3-1-7-26-15-17/h1,3,5-7,13,15,27H,2,4,8-12,14H2,(H,29,32)
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n/an/an/an/a 9n/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...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50251655
PNG
(2-(2-(phenethylamino)propan-2-yl)-1H-benzo[d]imida...)
Show SMILES CC(C)(NCCc1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C19H22N4O/c1-19(2,21-12-11-13-7-4-3-5-8-13)18-22-15-10-6-9-14(17(20)24)16(15)23-18/h3-10,21H,11-12H2,1-2H3,(H2,20,24)(H,22,23)
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n/an/an/an/a 9n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50300015
PNG
(2-(4-(Pyridin-3-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H14N4O/c20-18(24)15-4-1-5-16-17(15)23-19(22-16)13-8-6-12(7-9-13)14-3-2-10-21-11-14/h1-11H,(H2,20,24)(H,22,23)
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n/an/an/an/a 9n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay


Citation and Details
More data for this
Ligand-Target Pair
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