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PubMed code 19117416

Compile data set for download or QSAR
Found 18 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


(Bos taurus)
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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PubMed
n/an/a 240n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of calf thymus PARP1


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255329
PNG
(2-Methylquinoline-8-carboxamide | CHEMBL471966)
Show SMILES Cc1ccc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C11H10N2O/c1-7-5-6-8-3-2-4-9(11(12)14)10(8)13-7/h2-6H,1H3,(H2,12,14)
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n/an/a 500n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255330
PNG
(2-ethylquinoline-8-carboxamide | CHEMBL526128)
Show SMILES CCc1ccc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C12H12N2O/c1-2-9-7-6-8-4-3-5-10(12(13)15)11(8)14-9/h3-7H,2H2,1H3,(H2,13,15)
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n/an/a 800n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255331
PNG
(2-phenylquinoline-8-carboxamide | CHEMBL480429)
Show SMILES NC(=O)c1cccc2ccc(nc12)-c1ccccc1
Show InChI InChI=1S/C16H12N2O/c17-16(19)13-8-4-7-12-9-10-14(18-15(12)13)11-5-2-1-3-6-11/h1-10H,(H2,17,19)
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n/an/a 900n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255383
PNG
(2-(4-methoxyphenyl)quinoline-8-carboxamide | CHEMB...)
Show SMILES COc1ccc(cc1)-c1ccc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C17H14N2O2/c1-21-13-8-5-11(6-9-13)15-10-7-12-3-2-4-14(17(18)20)16(12)19-15/h2-10H,1H3,(H2,18,20)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27503
PNG
(5-AIQ | 5-amino-1,2-dihydroisoquinolin-1-one | 5-a...)
Show SMILES Nc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255266
PNG
(CHEMBL502330 | Quinoline-8-carboxamide)
Show SMILES NC(=O)c1cccc2cccnc12
Show InChI InChI=1S/C10H8N2O/c11-10(13)8-5-1-3-7-4-2-6-12-9(7)8/h1-6H,(H2,11,13)
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255325
PNG
(3-Prop-1-ynylquinoline-8-carboxamide | CHEMBL50490...)
Show SMILES CC#Cc1cnc2c(cccc2c1)C(N)=O
Show InChI InChI=1S/C13H10N2O/c1-2-4-9-7-10-5-3-6-11(13(14)16)12(10)15-8-9/h3,5-8H,1H3,(H2,14,16)
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255268
PNG
(3-Ethynylquinoline-8-carboxamide | CHEMBL501330)
Show SMILES NC(=O)c1cccc2cc(cnc12)C#C
Show InChI InChI=1S/C12H8N2O/c1-2-8-6-9-4-3-5-10(12(13)15)11(9)14-7-8/h1,3-7H,(H2,13,15)
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255267
PNG
(3-Methylquinoline-8-carboxamide | CHEMBL504998)
Show SMILES Cc1cnc2c(cccc2c1)C(N)=O
Show InChI InChI=1S/C11H10N2O/c1-7-5-8-3-2-4-9(11(12)14)10(8)13-6-7/h2-6H,1H3,(H2,12,14)
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n/an/a 3.40E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255269
PNG
(3-Ethylquinoline-8-carboxamide | CHEMBL453989)
Show SMILES CCc1cnc2c(cccc2c1)C(N)=O
Show InChI InChI=1S/C12H12N2O/c1-2-8-6-9-4-3-5-10(12(13)15)11(9)14-7-8/h3-7H,2H2,1H3,(H2,13,15)
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255270
PNG
(3-Ethenylquinoline-8-carboxamide | CHEMBL481793)
Show SMILES NC(=O)c1cccc2cc(C=C)cnc12
Show InChI InChI=1S/C12H10N2O/c1-2-8-6-9-4-3-5-10(12(13)15)11(9)14-7-8/h2-7H,1H2,(H2,13,15)
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n/an/a 5.80E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255264
PNG
(3-Phenylquinoline-8-carboxamide | CHEMBL450259)
Show SMILES NC(=O)c1cccc2cc(cnc12)-c1ccccc1
Show InChI InChI=1S/C16H12N2O/c17-16(19)14-8-4-7-12-9-13(10-18-15(12)14)11-5-2-1-3-6-11/h1-10H,(H2,17,19)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255384
PNG
(1-Oxo-3-phenylquinoline-8-carboxamide | CHEMBL4818...)
Show SMILES NC(=O)c1cccc2cc(c[n+]([O-])c12)-c1ccccc1
Show InChI InChI=1S/C16H12N2O2/c17-16(19)14-8-4-7-12-9-13(10-18(20)15(12)14)11-5-2-1-3-6-11/h1-10H,(H2,17,19)
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n/an/a 2.30E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255328
PNG
(3-(4-cyanophenyl)quinoline-8-carboxamide | CHEMBL4...)
Show SMILES NC(=O)c1cccc2cc(cnc12)-c1ccc(cc1)C#N
Show InChI InChI=1S/C17H11N3O/c18-9-11-4-6-12(7-5-11)14-8-13-2-1-3-15(17(19)21)16(13)20-10-14/h1-8,10H,(H2,19,21)
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n/an/a 2.70E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255327
PNG
(3-(4-Methylphenyl)quinoline-8-carboxamide | CHEMBL...)
Show SMILES Cc1ccc(cc1)-c1cnc2c(cccc2c1)C(N)=O
Show InChI InChI=1S/C17H14N2O/c1-11-5-7-12(8-6-11)14-9-13-3-2-4-15(17(18)20)16(13)19-10-14/h2-10H,1H3,(H2,18,20)
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n/an/a 4.30E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255265
PNG
(3-(3-(trifluoromethyl)phenyl)quinoline-8-carboxami...)
Show SMILES NC(=O)c1cccc2cc(cnc12)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H11F3N2O/c18-17(19,20)13-5-1-3-10(8-13)12-7-11-4-2-6-14(16(21)23)15(11)22-9-12/h1-9H,(H2,21,23)
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n/an/a 5.20E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255326
PNG
(3-(4-methoxyphenyl)quinoline-8-carboxamide | CHEMB...)
Show SMILES COc1ccc(cc1)-c1cnc2c(cccc2c1)C(N)=O
Show InChI InChI=1S/C17H14N2O2/c1-21-14-7-5-11(6-8-14)13-9-12-3-2-4-15(17(18)20)16(12)19-10-13/h2-10H,1H3,(H2,18,20)
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n/an/a 6.20E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by Trevigen colorimetric assay


J Med Chem 52: 868-77 (2009)


Article DOI: 10.1021/jm8013629
BindingDB Entry DOI: 10.7270/Q25M65KB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%