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12 similar compounds to monomer 50309358

Compile data set for download or QSAR
Wt: 551.3
BDBM50309356
Wt: 551.3
BDBM50309357
Wt: 530.3
BDBM50309359
Wt: 525.3
BDBM50309360
Wt: 525.3
BDBM50309361
Wt: 501.3
BDBM50309362
Wt: 500.3
BDBM50309364
Wt: 517.3
BDBM50309365
Wt: 494.3
BDBM50309379
Wt: 465.3
BDBM50309385
Wt: 437.2
BDBM50309386
Wt: 423.2
BDBM50309387

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50309356,50309357,50309359,50309360,50309361,50309362,50309364,50309365,50309379,50309385,50309386,50309387   
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))
BDBM50309356
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(quinazolin-4-yl)pip...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncnc2ccccc12
Show InChI InChI=1S/C27H21Cl2FN6O2/c28-20-13-23-26(37)31-14-17(36(23)24(20)29)11-16-5-6-21(30)19(12-16)27(38)35-9-7-34(8-10-35)25-18-3-1-2-4-22(18)32-15-33-25/h1-6,12-15H,7-11H2,(H,31,37)
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n/an/a 1.40n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309357
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(quinazolin-2-yl)pip...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncc2ccccc2n1
Show InChI InChI=1S/C27H21Cl2FN6O2/c28-20-13-23-25(37)31-15-18(36(23)24(20)29)11-16-5-6-21(30)19(12-16)26(38)34-7-9-35(10-8-34)27-32-14-17-3-1-2-4-22(17)33-27/h1-6,12-15H,7-11H2,(H,31,37)
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n/an/a 1n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309359
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(3-methoxypyridin-2-...)
Show SMILES COc1cccnc1N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C25H22Cl2FN5O3/c1-36-21-3-2-6-29-23(21)31-7-9-32(10-8-31)25(35)17-12-15(4-5-19(17)28)11-16-14-30-24(34)20-13-18(26)22(27)33(16)20/h2-6,12-14H,7-11H2,1H3,(H,30,34)
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n/an/a 15n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309360
PNG
(6-(4-(5-((6,7-dichloro-1-oxo-1,2-dihydropyrrolo[1,...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ccc(cn1)C#N
Show InChI InChI=1S/C25H19Cl2FN6O2/c26-19-11-21-24(35)31-14-17(34(21)23(19)27)9-15-1-3-20(28)18(10-15)25(36)33-7-5-32(6-8-33)22-4-2-16(12-29)13-30-22/h1-4,10-11,13-14H,5-9H2,(H,31,35)
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n/an/a 14n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309361
PNG
(2-(4-(5-((6,7-dichloro-1-oxo-1,2-dihydropyrrolo[1,...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncccc1C#N
Show InChI InChI=1S/C25H19Cl2FN6O2/c26-19-12-21-24(35)31-14-17(34(21)22(19)27)10-15-3-4-20(28)18(11-15)25(36)33-8-6-32(7-9-33)23-16(13-29)2-1-5-30-23/h1-5,11-12,14H,6-10H2,(H,31,35)
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n/an/a 0.700n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309387
PNG
(6,7-dichloro-4-(4-fluoro-3-(piperazine-1-carbonyl)...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCNCC1
Show InChI InChI=1S/C19H17Cl2FN4O2/c20-14-9-16-18(27)24-10-12(26(16)17(14)21)7-11-1-2-15(22)13(8-11)19(28)25-5-3-23-4-6-25/h1-2,8-10,23H,3-7H2,(H,24,27)
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n/an/a 2.30n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309364
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(pyridin-2-yl)pipera...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C24H20Cl2FN5O2/c25-18-13-20-23(33)29-14-16(32(20)22(18)26)11-15-4-5-19(27)17(12-15)24(34)31-9-7-30(8-10-31)21-3-1-2-6-28-21/h1-6,12-14H,7-11H2,(H,29,33)
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n/an/a 2.80n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309365
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(2-fluorophenyl)pipe...)
Show SMILES Fc1ccccc1N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C25H20Cl2F2N4O2/c26-18-13-22-24(34)30-14-16(33(22)23(18)27)11-15-5-6-19(28)17(12-15)25(35)32-9-7-31(8-10-32)21-4-2-1-3-20(21)29/h1-6,12-14H,7-11H2,(H,30,34)
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n/an/a 24n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309379
PNG
(6,7-dichloro-4-(3-(4-(2-(dimethylamino)ethyl)piper...)
Show SMILES CN(C)CCN1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C23H26Cl2FN5O2/c1-28(2)5-6-29-7-9-30(10-8-29)23(33)17-12-15(3-4-19(17)26)11-16-14-27-22(32)20-13-18(24)21(25)31(16)20/h3-4,12-14H,5-11H2,1-2H3,(H,27,32)
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n/an/a 18n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309385
PNG
(4-(3-(4-acetylpiperazine-1-carbonyl)-4-fluorobenzy...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C21H19Cl2FN4O3/c1-12(29)26-4-6-27(7-5-26)21(31)15-9-13(2-3-17(15)24)8-14-11-25-20(30)18-10-16(22)19(23)28(14)18/h2-3,9-11H,4-8H2,1H3,(H,25,30)
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n/an/a 6.30n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309386
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-methylpiperazine-1-c...)
Show SMILES CN1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C20H19Cl2FN4O2/c1-25-4-6-26(7-5-25)20(29)14-9-12(2-3-16(14)23)8-13-11-24-19(28)17-10-15(21)18(22)27(13)17/h2-3,9-11H,4-8H2,1H3,(H,24,28)
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n/an/a 41n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309362
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(pyrimidin-2-yl)pipe...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C23H19Cl2FN6O2/c24-17-12-19-21(33)29-13-15(32(19)20(17)25)10-14-2-3-18(26)16(11-14)22(34)30-6-8-31(9-7-30)23-27-4-1-5-28-23/h1-5,11-13H,6-10H2,(H,29,33)
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n/an/a 3.10n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair