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PubMed code 24521039

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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))
BDBM27543
PNG
(4-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]meth...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCNCC1
Show InChI InChI=1S/C20H19FN4O2/c21-17-6-5-13(11-16(17)20(27)25-9-7-22-8-10-25)12-18-14-3-1-2-4-15(14)19(26)24-23-18/h1-6,11,22H,7-10,12H2,(H,24,26)
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PubMed
n/an/a 6.90n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly ADP-ribose onto histone proteins by colorimetric analysis in pre...


J Med Chem 57: 2292-302 (2014)


Article DOI: 10.1021/jm401550d
BindingDB Entry DOI: 10.7270/Q28917DV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


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



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly ADP-ribose onto histone proteins by colorimetric analysis in pre...


J Med Chem 57: 2292-302 (2014)


Article DOI: 10.1021/jm401550d
BindingDB Entry DOI: 10.7270/Q28917DV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27542
PNG
(4-(3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H...)
Show SMILES O=C(N1CCNCC1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C20H20N4O2/c25-19-17-7-2-1-6-16(17)18(22-23-19)13-14-4-3-5-15(12-14)20(26)24-10-8-21-9-11-24/h1-7,12,21H,8-11,13H2,(H,23,25)
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PubMed
n/an/a 31n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly ADP-ribose onto histone proteins by colorimetric analysis in pre...


J Med Chem 57: 2292-302 (2014)


Article DOI: 10.1021/jm401550d
BindingDB Entry DOI: 10.7270/Q28917DV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50007192
PNG
(CHEMBL3237591)
Show SMILES [O-][N+](=O)c1ccc(O\N=[N+](/[O-])N2CCN(CC2)C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C26H21FN8O8/c27-21-7-5-16(14-22-18-3-1-2-4-19(18)25(36)29-28-22)13-20(21)26(37)31-9-11-32(12-10-31)35(42)30-43-24-8-6-17(33(38)39)15-23(24)34(40)41/h1-8,13,15H,9-12,14H2,(H,29,36)/b35-30-
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n/an/a 58n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly ADP-ribose onto histone proteins measured without activation by ...


J Med Chem 57: 2292-302 (2014)


Article DOI: 10.1021/jm401550d
BindingDB Entry DOI: 10.7270/Q28917DV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50007191
PNG
(CHEMBL3237590)
Show SMILES [O-][N+](=O)c1ccc(O\N=[N+](/[O-])N2CCN(CC2)C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C26H22N8O8/c35-25-21-7-2-1-6-20(21)22(27-28-25)15-17-4-3-5-18(14-17)26(36)30-10-12-31(13-11-30)34(41)29-42-24-9-8-19(32(37)38)16-23(24)33(39)40/h1-9,14,16H,10-13,15H2,(H,28,35)/b34-29-
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PubMed
n/an/a 123n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly ADP-ribose onto histone proteins measured without activation by ...


J Med Chem 57: 2292-302 (2014)


Article DOI: 10.1021/jm401550d
BindingDB Entry DOI: 10.7270/Q28917DV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%