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PubMed code 24398383

Compile data set for download or QSAR
Found 24 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 4.5n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(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 |r|
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/a 5.20n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445952
PNG
(CHEMBL3105886)
Show SMILES NC(=O)n1ccc2ccc(nc12)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C20H22N4O/c21-20(25)24-13-10-17-8-9-18(22-19(17)24)16-6-4-15(5-7-16)14-23-11-2-1-3-12-23/h4-10,13H,1-3,11-12,14H2,(H2,21,25)
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n/an/a 70n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445970
PNG
(CHEMBL3105890)
Show SMILES NC(=O)n1ccc2ccc(nc12)N1CCCC1
Show InChI InChI=1S/C12H14N4O/c13-12(17)16-8-5-9-3-4-10(14-11(9)16)15-6-1-2-7-15/h3-5,8H,1-2,6-7H2,(H2,13,17)
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n/an/a 220n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445968
PNG
(CHEMBL3105879)
Show SMILES NC(=O)n1ccc2ccc(nc12)-c1ccc(F)cc1
Show InChI InChI=1S/C14H10FN3O/c15-11-4-1-9(2-5-11)12-6-3-10-7-8-18(14(16)19)13(10)17-12/h1-8H,(H2,16,19)
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n/an/a 270n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445969
PNG
(CHEMBL3105876)
Show SMILES NC(=O)n1ccc2ccc(nc12)-c1ccccc1
Show InChI InChI=1S/C14H11N3O/c15-14(18)17-9-8-11-6-7-12(16-13(11)17)10-4-2-1-3-5-10/h1-9H,(H2,15,18)
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n/an/a 270n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445967
PNG
(CHEMBL3105888)
Show SMILES NC(=O)n1ccc2ccc(nc12)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C19H20N4O/c20-19(24)23-12-9-16-7-8-17(21-18(16)23)15-5-3-14(4-6-15)13-22-10-1-2-11-22/h3-9,12H,1-2,10-11,13H2,(H2,20,24)
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n/an/a 280n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445966
PNG
(CHEMBL3105889)
Show SMILES CN(C)Cc1ccc(cc1)-c1ccc2ccn(C(N)=O)c2n1
Show InChI InChI=1S/C17H18N4O/c1-20(2)11-12-3-5-13(6-4-12)15-8-7-14-9-10-21(17(18)22)16(14)19-15/h3-10H,11H2,1-2H3,(H2,18,22)
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n/an/a 630n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445965
PNG
(CHEMBL3105891)
Show SMILES CN1CCN(CC1)c1ccc2ccn(C(N)=O)c2n1
Show InChI InChI=1S/C13H17N5O/c1-16-6-8-17(9-7-16)11-3-2-10-4-5-18(13(14)19)12(10)15-11/h2-5H,6-9H2,1H3,(H2,14,19)
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n/an/a 770n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445964
PNG
(CHEMBL3105878)
Show SMILES CN(C)c1ccc(cc1)-c1ccc2ccn(C(N)=O)c2n1
Show InChI InChI=1S/C16H16N4O/c1-19(2)13-6-3-11(4-7-13)14-8-5-12-9-10-20(16(17)21)15(12)18-14/h3-10H,1-2H3,(H2,17,21)
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n/an/a 880n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445963
PNG
(CHEMBL3105883)
Show SMILES NC(=O)n1ccc2ccc(nc12)-c1ccc[nH]1
Show InChI InChI=1S/C12H10N4O/c13-12(17)16-7-5-8-3-4-10(15-11(8)16)9-2-1-6-14-9/h1-7,14H,(H2,13,17)
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n/an/a 930n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445962
PNG
(CHEMBL3105882)
Show SMILES NC(=O)n1ccc2ccc(nc12)-c1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C23H22FN5O3/c24-18-5-3-16(19-6-4-14-7-8-29(23(25)32)20(14)26-19)13-17(18)22(31)28-11-9-27(10-12-28)21(30)15-1-2-15/h3-8,13,15H,1-2,9-12H2,(H2,25,32)
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n/an/a 1.12E+3n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445961
PNG
(CHEMBL3105887)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2ccc3ccn(C(N)=O)c3n2)CC1
Show InChI InChI=1S/C20H23N5O/c1-23-10-12-24(13-11-23)14-15-2-4-16(5-3-15)18-7-6-17-8-9-25(20(21)26)19(17)22-18/h2-9H,10-14H2,1H3,(H2,21,26)
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n/an/a 1.56E+3n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445960
PNG
(CHEMBL3105885)
Show SMILES NC(=O)n1ccc2ccc(nc12)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C19H20N4O2/c20-19(24)23-8-7-16-5-6-17(21-18(16)23)15-3-1-14(2-4-15)13-22-9-11-25-12-10-22/h1-8H,9-13H2,(H2,20,24)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445959
PNG
(CHEMBL3105875)
Show SMILES NC(=O)n1ccc2cccnc12
Show InChI InChI=1S/C8H7N3O/c9-8(12)11-5-3-6-2-1-4-10-7(6)11/h1-5H,(H2,9,12)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445958
PNG
(CHEMBL3105884)
Show SMILES NC(=O)n1ccc2ccc(nc12)-c1ccc(cc1)C(=O)N1CCCCC1
Show InChI InChI=1S/C20H20N4O2/c21-20(26)24-13-10-15-8-9-17(22-18(15)24)14-4-6-16(7-5-14)19(25)23-11-2-1-3-12-23/h4-10,13H,1-3,11-12H2,(H2,21,26)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445957
PNG
(CHEMBL3105881)
Show SMILES NC(=O)n1ccc2ccc(nc12)-c1ccccc1F
Show InChI InChI=1S/C14H10FN3O/c15-11-4-2-1-3-10(11)12-6-5-9-7-8-18(14(16)19)13(9)17-12/h1-8H,(H2,16,19)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445956
PNG
(CHEMBL3105892)
Show SMILES NC(=O)n1ccc2ccc(nc12)N1CCCCC1
Show InChI InChI=1S/C13H16N4O/c14-13(18)17-9-6-10-4-5-11(15-12(10)17)16-7-2-1-3-8-16/h4-6,9H,1-3,7-8H2,(H2,14,18)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445955
PNG
(CHEMBL3105877)
Show SMILES COc1ccc(cc1)-c1ccc2ccn(C(N)=O)c2n1
Show InChI InChI=1S/C15H13N3O2/c1-20-12-5-2-10(3-6-12)13-7-4-11-8-9-18(15(16)19)14(11)17-13/h2-9H,1H3,(H2,16,19)
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n/an/a 3.76E+3n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445953
PNG
(CHEMBL3105893)
Show SMILES NC(=O)Cn1ccc2ccc(nc12)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C20H22N4O/c21-19(25)14-24-12-9-17-7-8-18(22-20(17)24)16-5-3-15(4-6-16)13-23-10-1-2-11-23/h3-9,12H,1-2,10-11,13-14H2,(H2,21,25)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445954
PNG
(CHEMBL3105880)
Show SMILES NC(=O)n1ccc2ccc(nc12)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H15N3O/c21-20(24)23-13-12-17-10-11-18(22-19(17)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H2,21,24)
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PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50445952
PNG
(CHEMBL3105886)
Show SMILES NC(=O)n1ccc2ccc(nc12)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C20H22N4O/c21-20(25)24-13-10-17-8-9-18(22-19(17)24)16-6-4-15(5-7-16)14-23-11-2-1-3-12-23/h4-10,13H,1-3,11-12,14H2,(H2,21,25)
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n/an/an/an/a 400n/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

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
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/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

Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%