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PubMed code 26469301

Compile data set for download or QSAR
Found 12 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))
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/a 1.60n/an/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human G7 cells incubated for 60 mins by immunofluorescence assay


J Med Chem 58: 8683-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01324
BindingDB Entry DOI: 10.7270/Q2M90CNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 1.60n/an/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human T98G cells incubated for 60 mins by immunofluorescence assay


J Med Chem 58: 8683-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01324
BindingDB Entry DOI: 10.7270/Q2M90CNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50499078
PNG
(CHEMBL3735519)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)COc1ccc(I)cc1
Show InChI InChI=1S/C28H24FIN4O4/c29-24-10-5-18(16-25-21-3-1-2-4-22(21)27(36)32-31-25)15-23(24)28(37)34-13-11-33(12-14-34)26(35)17-38-20-8-6-19(30)7-9-20/h1-10,15H,11-14,16-17H2,(H,32,36)
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n/an/a 3n/an/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay


J Med Chem 58: 8683-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01324
BindingDB Entry DOI: 10.7270/Q2M90CNC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50499076
PNG
(CHEMBL3735979)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)c1ccc(I)cc1
Show InChI InChI=1S/C27H22FIN4O3/c28-23-10-5-17(16-24-20-3-1-2-4-21(20)25(34)31-30-24)15-22(23)27(36)33-13-11-32(12-14-33)26(35)18-6-8-19(29)9-7-18/h1-10,15H,11-14,16H2,(H,31,34)
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n/an/a 3.30n/an/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay


J Med Chem 58: 8683-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01324
BindingDB Entry DOI: 10.7270/Q2M90CNC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50499080
PNG
(CHEMBL3736047)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)c1cccc(I)c1
Show InChI InChI=1S/C27H22FIN4O3/c28-23-9-8-17(15-24-20-6-1-2-7-21(20)25(34)31-30-24)14-22(23)27(36)33-12-10-32(11-13-33)26(35)18-4-3-5-19(29)16-18/h1-9,14,16H,10-13,15H2,(H,31,34)
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n/an/a 3.90n/an/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay


J Med Chem 58: 8683-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01324
BindingDB Entry DOI: 10.7270/Q2M90CNC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50499075
PNG
(CHEMBL3735832)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)Cc1cccc(I)c1
Show InChI InChI=1S/C28H24FIN4O3/c29-24-9-8-19(16-25-21-6-1-2-7-22(21)27(36)32-31-25)15-23(24)28(37)34-12-10-33(11-13-34)26(35)17-18-4-3-5-20(30)14-18/h1-9,14-15H,10-13,16-17H2,(H,32,36)
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n/an/a 5.80n/an/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay


J Med Chem 58: 8683-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01324
BindingDB Entry DOI: 10.7270/Q2M90CNC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50499076
PNG
(CHEMBL3735979)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)c1ccc(I)cc1
Show InChI InChI=1S/C27H22FIN4O3/c28-23-10-5-17(16-24-20-3-1-2-4-21(20)25(34)31-30-24)15-22(23)27(36)33-13-11-32(12-14-33)26(35)18-6-8-19(29)9-7-18/h1-10,15H,11-14,16H2,(H,31,34)
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n/an/a 7n/an/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human G7 cells incubated for 60 mins by immunofluorescence assay


J Med Chem 58: 8683-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01324
BindingDB Entry DOI: 10.7270/Q2M90CNC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50499076
PNG
(CHEMBL3735979)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)c1ccc(I)cc1
Show InChI InChI=1S/C27H22FIN4O3/c28-23-10-5-17(16-24-20-3-1-2-4-21(20)25(34)31-30-24)15-22(23)27(36)33-13-11-32(12-14-33)26(35)18-6-8-19(29)9-7-18/h1-10,15H,11-14,16H2,(H,31,34)
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n/an/a 7.40n/an/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human T98G cells incubated for 60 mins by immunofluorescence assay


J Med Chem 58: 8683-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01324
BindingDB Entry DOI: 10.7270/Q2M90CNC
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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n/an/a 12n/an/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay


J Med Chem 58: 8683-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01324
BindingDB Entry DOI: 10.7270/Q2M90CNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50499081
PNG
(CHEMBL3735916)
Show SMILES Cc1ccc(cc1I)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C28H24FIN4O3/c1-17-6-8-19(16-24(17)30)27(36)33-10-12-34(13-11-33)28(37)22-14-18(7-9-23(22)29)15-25-20-4-2-3-5-21(20)26(35)32-31-25/h2-9,14,16H,10-13,15H2,1H3,(H,32,35)
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n/an/a 17n/an/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay


J Med Chem 58: 8683-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01324
BindingDB Entry DOI: 10.7270/Q2M90CNC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50499079
PNG
(CHEMBL3735363)
Show SMILES COc1ccc(cc1I)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C28H24FIN4O4/c1-38-25-9-7-18(16-23(25)30)27(36)33-10-12-34(13-11-33)28(37)21-14-17(6-8-22(21)29)15-24-19-4-2-3-5-20(19)26(35)32-31-24/h2-9,14,16H,10-13,15H2,1H3,(H,32,35)
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n/an/a 18n/an/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay


J Med Chem 58: 8683-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01324
BindingDB Entry DOI: 10.7270/Q2M90CNC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50499077
PNG
(CHEMBL3736506)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)S(=O)(=O)c1ccc(I)cc1
Show InChI InChI=1S/C26H22FIN4O4S/c27-23-10-5-17(16-24-20-3-1-2-4-21(20)25(33)30-29-24)15-22(23)26(34)31-11-13-32(14-12-31)37(35,36)19-8-6-18(28)7-9-19/h1-10,15H,11-14,16H2,(H,30,33)
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n/an/a 23n/an/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay


J Med Chem 58: 8683-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01324
BindingDB Entry DOI: 10.7270/Q2M90CNC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%