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Compile Data Set for Download or QSAR

Found 72 hits with Last Name = 'steffen' and Initial = 'jd'   
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))
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 6n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
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 7n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020657
PNG
(CHEMBL3290490)
Show SMILES CN1CCN(CCS(=O)(=O)Nc2ccc(\C=C3/Oc4c(cccc4C(N)=O)C3=O)cc2)CC1
Show InChI InChI=1S/C23H26N4O5S/c1-26-9-11-27(12-10-26)13-14-33(30,31)25-17-7-5-16(6-8-17)15-20-21(28)18-3-2-4-19(23(24)29)22(18)32-20/h2-8,15,25H,9-14H2,1H3,(H2,24,29)/b20-15-
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n/an/a 79n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020658
PNG
(CHEMBL3290491)
Show SMILES CN1CCN(CCCS(=O)(=O)Nc2ccc(\C=C3/Oc4c(cccc4C(N)=O)C3=O)cc2)CC1
Show InChI InChI=1S/C24H28N4O5S/c1-27-11-13-28(14-12-27)10-3-15-34(31,32)26-18-8-6-17(7-9-18)16-21-22(29)19-4-2-5-20(24(25)30)23(19)33-21/h2,4-9,16,26H,3,10-15H2,1H3,(H2,25,30)/b21-16-
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n/an/a 113n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020634
PNG
(CHEMBL3290484)
Show SMILES CN1CCN(CCOc2ccc(\C=C3/Oc4c(cccc4C(N)=O)C3=O)cc2)CC1
Show InChI InChI=1S/C23H25N3O4/c1-25-9-11-26(12-10-25)13-14-29-17-7-5-16(6-8-17)15-20-21(27)18-3-2-4-19(23(24)28)22(18)30-20/h2-8,15H,9-14H2,1H3,(H2,24,28)/b20-15-
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n/an/a 114n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
poly(ADP-ribose) glycohydrolase (PARG)


(Homo sapiens (Human))
BDBM50350107
PNG
(CHEMBL1230692)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay


J Med Chem 54: 5403-13 (2011)


Article DOI: 10.1021/jm200325s
BindingDB Entry DOI: 10.7270/Q2416XFG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020649
PNG
(CHEMBL3290488)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCC(O)CN2CCOCC2)cc1
Show InChI InChI=1S/C23H24N2O6/c24-23(28)19-3-1-2-18-21(27)20(31-22(18)19)12-15-4-6-17(7-5-15)30-14-16(26)13-25-8-10-29-11-9-25/h1-7,12,16,26H,8-11,13-14H2,(H2,24,28)/b20-12-
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n/an/a 176n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020637
PNG
(CHEMBL3290486)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCC(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C22H20N2O6/c23-22(27)17-3-1-2-16-20(26)18(30-21(16)17)12-14-4-6-15(7-5-14)29-13-19(25)24-8-10-28-11-9-24/h1-7,12H,8-11,13H2,(H2,23,27)/b18-12-
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n/an/a 223n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020650
PNG
(CHEMBL3290489)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCCN2CCN(CC2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H26FN3O4/c29-20-6-8-21(9-7-20)32-14-12-31(13-15-32)16-17-35-22-10-4-19(5-11-22)18-25-26(33)23-2-1-3-24(28(30)34)27(23)36-25/h1-11,18H,12-17H2,(H2,30,34)/b25-18-
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n/an/a 445n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020626
PNG
(CHEMBL3290476)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C16H11NO5/c17-16(21)10-3-1-2-9-14(20)13(22-15(9)10)7-8-4-5-11(18)12(19)6-8/h1-7,18-19H,(H2,17,21)/b13-7-
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n/an/a 531n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020632
PNG
(CHEMBL3290482)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C23H24N2O4/c24-23(27)19-6-4-5-18-21(26)20(29-22(18)19)15-16-7-9-17(10-8-16)28-14-13-25-11-2-1-3-12-25/h4-10,15H,1-3,11-14H2,(H2,24,27)/b20-15-
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n/an/a 544n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020635
PNG
(CHEMBL3290485)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C23H24N2O5/c24-23(27)19-4-1-3-18-21(26)20(30-22(18)19)15-16-5-7-17(8-6-16)29-12-2-9-25-10-13-28-14-11-25/h1,3-8,15H,2,9-14H2,(H2,24,27)/b20-15-
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n/an/a 718n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020627
PNG
(CHEMBL3290477)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(O)cc1O
Show InChI InChI=1S/C16H11NO5/c17-16(21)11-3-1-2-10-14(20)13(22-15(10)11)6-8-4-5-9(18)7-12(8)19/h1-7,18-19H,(H2,17,21)/b13-6-
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n/an/a 753n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020625
PNG
(CHEMBL3290475)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(O)cc1
Show InChI InChI=1S/C16H11NO4/c17-16(20)12-3-1-2-11-14(19)13(21-15(11)12)8-9-4-6-10(18)7-5-9/h1-8,18H,(H2,17,20)/b13-8-
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n/an/a 813n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020648
PNG
(CHEMBL3290487)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCC2CO2)cc1
Show InChI InChI=1S/C19H15NO5/c20-19(22)15-3-1-2-14-17(21)16(25-18(14)15)8-11-4-6-12(7-5-11)23-9-13-10-24-13/h1-8,13H,9-10H2,(H2,20,22)/b16-8-
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n/an/a 1.21E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020610
PNG
(CHEMBL3290460)
Show SMILES C[C@@H]1Cc2cc(F)cc(C(N)=O)c2O1 |r|
Show InChI InChI=1S/C10H10FNO2/c1-5-2-6-3-7(11)4-8(10(12)13)9(6)14-5/h3-5H,2H2,1H3,(H2,12,13)/t5-/m1/s1
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n/an/a 1.53E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020633
PNG
(CHEMBL3290483)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C22H22N2O5/c23-22(26)18-3-1-2-17-20(25)19(29-21(17)18)14-15-4-6-16(7-5-15)28-13-10-24-8-11-27-12-9-24/h1-7,14H,8-13H2,(H2,23,26)/b19-14-
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n/an/a 2.07E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020614
PNG
(CHEMBL3290464)
Show SMILES NC(=O)c1cc(F)cc2CCOc12
Show InChI InChI=1S/C9H8FNO2/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h3-4H,1-2H2,(H2,11,12)
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n/an/a 2.12E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020624
PNG
(CHEMBL3290474)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1cccc(O)c1
Show InChI InChI=1S/C16H11NO4/c17-16(20)12-6-2-5-11-14(19)13(21-15(11)12)8-9-3-1-4-10(18)7-9/h1-8,18H,(H2,17,20)/b13-8-
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n/an/a 2.14E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020615
PNG
(CHEMBL3290465)
Show SMILES CC1Cc2c(O1)c(ccc2N)C(N)=O
Show InChI InChI=1S/C10H12N2O2/c1-5-4-7-8(11)3-2-6(10(12)13)9(7)14-5/h2-3,5H,4,11H2,1H3,(H2,12,13)
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n/an/a 2.43E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020609
PNG
(CHEMBL3290459)
Show SMILES CC1Cc2cc(F)cc(C(N)=O)c2O1
Show InChI InChI=1S/C10H10FNO2/c1-5-2-6-3-7(11)4-8(10(12)13)9(6)14-5/h3-5H,2H2,1H3,(H2,12,13)
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n/an/a 2.45E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020622
PNG
(CHEMBL3290472)
Show SMILES COc1ccc(\C=C2/Oc3c(cccc3C(N)=O)C2=O)cc1
Show InChI InChI=1S/C17H13NO4/c1-21-11-7-5-10(6-8-11)9-14-15(19)12-3-2-4-13(17(18)20)16(12)22-14/h2-9H,1H3,(H2,18,20)/b14-9-
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n/an/a 3.30E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020621
PNG
(CHEMBL3290471)
Show SMILES COc1cc(\C=C2/Oc3c(cccc3C(N)=O)C2=O)ccc1O
Show InChI InChI=1S/C17H13NO5/c1-22-13-7-9(5-6-12(13)19)8-14-15(20)10-3-2-4-11(17(18)21)16(10)23-14/h2-8,19H,1H3,(H2,18,21)/b14-8-
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n/an/a 3.62E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020611
PNG
(CHEMBL3290461)
Show SMILES C[C@H]1Cc2cc(F)cc(C(N)=O)c2O1 |r|
Show InChI InChI=1S/C10H10FNO2/c1-5-2-6-3-7(11)4-8(10(12)13)9(6)14-5/h3-5H,2H2,1H3,(H2,12,13)/t5-/m0/s1
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n/an/a 3.62E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020619
PNG
(CHEMBL3290469)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C22H15NO4/c23-22(25)18-11-5-10-17-20(24)19(27-21(17)18)13-14-6-4-9-16(12-14)26-15-7-2-1-3-8-15/h1-13H,(H2,23,25)/b19-13-
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n/an/a 4.65E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020615
PNG
(CHEMBL3290465)
Show SMILES CC1Cc2c(O1)c(ccc2N)C(N)=O
Show InChI InChI=1S/C10H12N2O2/c1-5-4-7-8(11)3-2-6(10(12)13)9(7)14-5/h2-3,5H,4,11H2,1H3,(H2,12,13)
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n/an/a 4.65E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020615
PNG
(CHEMBL3290465)
Show SMILES CC1Cc2c(O1)c(ccc2N)C(N)=O
Show InChI InChI=1S/C10H12N2O2/c1-5-4-7-8(11)3-2-6(10(12)13)9(7)14-5/h2-3,5H,4,11H2,1H3,(H2,12,13)
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n/an/a 5.33E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50106187
PNG
(Benzenecarboxamide | Benzoic acid amide | Benzoyla...)
Show SMILES NC(=O)c1ccccc1
Show InChI InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
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n/an/a 5.40E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 using [32P]-NAD+ after 15 mins


J Med Chem 54: 5403-13 (2011)


Article DOI: 10.1021/jm200325s
BindingDB Entry DOI: 10.7270/Q2416XFG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020620
PNG
(CHEMBL3290470)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C16H10ClNO3/c17-10-6-4-9(5-7-10)8-13-14(19)11-2-1-3-12(16(18)20)15(11)21-13/h1-8H,(H2,18,20)/b13-8-
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n/an/a 6.09E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020603
PNG
(CHEMBL3290456)
Show SMILES C[C@@H]1Cc2cccc(C(N)=O)c2O1 |r|
Show InChI InChI=1S/C10H11NO2/c1-6-5-7-3-2-4-8(10(11)12)9(7)13-6/h2-4,6H,5H2,1H3,(H2,11,12)/t6-/m1/s1
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n/an/a 6.34E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020616
PNG
(CHEMBL3290466)
Show SMILES NC(=O)c1nn(CCCN2C(=O)C(=O)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C19H16N4O3/c20-18(25)16-12-6-1-4-9-15(12)23(21-16)11-5-10-22-14-8-3-2-7-13(14)17(24)19(22)26/h1-4,6-9H,5,10-11H2,(H2,20,25)
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n/an/a 6.80E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
poly(ADP-ribose) glycohydrolase (PARG)


(Homo sapiens (Human))
BDBM50350093
PNG
(CHEMBL1813879)
Show SMILES Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Oc2cc3ccccc3cc2Br)c(Cl)c1
Show InChI InChI=1S/C23H13BrCl3NO3/c24-17-7-12-3-1-2-4-13(12)8-21(17)31-20-6-5-15(11-18(20)26)28-23(30)16-9-14(25)10-19(27)22(16)29/h1-11,29H,(H,28,30)
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay


J Med Chem 54: 5403-13 (2011)


Article DOI: 10.1021/jm200325s
BindingDB Entry DOI: 10.7270/Q2416XFG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020602
PNG
(CHEMBL3290457)
Show SMILES C[C@H]1Cc2cccc(C(N)=O)c2O1 |r|
Show InChI InChI=1S/C10H11NO2/c1-6-5-7-3-2-4-8(10(11)12)9(7)13-6/h2-4,6H,5H2,1H3,(H2,11,12)/t6-/m0/s1
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n/an/a 8.44E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020608
PNG
(CHEMBL3290451)
Show SMILES NC(=O)c1cccc2CCOc12
Show InChI InChI=1S/C9H9NO2/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-3H,4-5H2,(H2,10,11)
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n/an/a 9.45E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020623
PNG
(CHEMBL3290473)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccccc1O
Show InChI InChI=1S/C16H11NO4/c17-16(20)11-6-3-5-10-14(19)13(21-15(10)11)8-9-4-1-2-7-12(9)18/h1-8,18H,(H2,17,20)/b13-8-
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n/an/a>1.00E+4n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020628
PNG
(CHEMBL3290478)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1cc(O)cc(O)c1
Show InChI InChI=1S/C16H11NO5/c17-16(21)12-3-1-2-11-14(20)13(22-15(11)12)6-8-4-9(18)7-10(19)5-8/h1-7,18-19H,(H2,17,21)/b13-6-
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St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020631
PNG
(CHEMBL3290481)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1cccc(OCCN2CCCCC2)c1
Show InChI InChI=1S/C23H24N2O4/c24-23(27)19-9-5-8-18-21(26)20(29-22(18)19)15-16-6-4-7-17(14-16)28-13-12-25-10-2-1-3-11-25/h4-9,14-15H,1-3,10-13H2,(H2,24,27)/b20-15-
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St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020630
PNG
(CHEMBL3290480)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1cccc(OCCN2CCOCC2)c1
Show InChI InChI=1S/C22H22N2O5/c23-22(26)18-6-2-5-17-20(25)19(29-21(17)18)14-15-3-1-4-16(13-15)28-12-9-24-7-10-27-11-8-24/h1-6,13-14H,7-12H2,(H2,23,26)/b19-14-
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St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020629
PNG
(CHEMBL3290479)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1cc(O)ccc1O
Show InChI InChI=1S/C16H11NO5/c17-16(21)11-3-1-2-10-14(20)13(22-15(10)11)7-8-6-9(18)4-5-12(8)19/h1-7,18-19H,(H2,17,21)/b13-7-
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St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020604
PNG
(CHEMBL3290455)
Show SMILES CC1Cc2cccc(C(N)=O)c2O1
Show InChI InChI=1S/C10H11NO2/c1-6-5-7-3-2-4-8(10(11)12)9(7)13-6/h2-4,6H,5H2,1H3,(H2,11,12)
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n/an/a 1.04E+4n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
poly(ADP-ribose) glycohydrolase (PARG)


(Homo sapiens (Human))
BDBM50350095
PNG
(CHEMBL1813881)
Show SMILES Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1
Show InChI InChI=1S/C23H14Cl3NO3/c24-15-10-18(22(28)20(26)11-15)23(29)27-16-6-8-21(19(25)12-16)30-17-7-5-13-3-1-2-4-14(13)9-17/h1-12,28H,(H,27,29)
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay


J Med Chem 54: 5403-13 (2011)


Article DOI: 10.1021/jm200325s
BindingDB Entry DOI: 10.7270/Q2416XFG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020618
PNG
(CHEMBL3290468)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccccc1
Show InChI InChI=1S/C16H11NO3/c17-16(19)12-8-4-7-11-14(18)13(20-15(11)12)9-10-5-2-1-3-6-10/h1-9H,(H2,17,19)/b13-9-
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n/an/a 1.20E+4n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020617
PNG
(CHEMBL3290467)
Show SMILES NC(=O)c1cccc2C(=O)COc12
Show InChI InChI=1S/C9H7NO3/c10-9(12)6-3-1-2-5-7(11)4-13-8(5)6/h1-3H,4H2,(H2,10,12)
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n/an/a 1.62E+4n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
poly(ADP-ribose) glycohydrolase (PARG)


(Homo sapiens (Human))
BDBM50350102
PNG
(CHEMBL1813893)
Show SMILES Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Oc2ccc3ccccc3c2)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H14Cl2F3NO3/c25-15-10-18(22(31)20(26)11-15)23(32)30-16-6-8-21(19(12-16)24(27,28)29)33-17-7-5-13-3-1-2-4-14(13)9-17/h1-12,31H,(H,30,32)
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n/an/a 2.10E+4n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay


J Med Chem 54: 5403-13 (2011)


Article DOI: 10.1021/jm200325s
BindingDB Entry DOI: 10.7270/Q2416XFG
More data for this
Ligand-Target Pair
poly(ADP-ribose) glycohydrolase (PARG)


(Homo sapiens (Human))
BDBM50084659
PNG
(3-Bromo-5-chloro-N-[5-chloro-2-(1-chloro-naphthale...)
Show SMILES Oc1c(Br)cc(Cl)cc1C(=O)Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl
Show InChI InChI=1S/C23H13BrCl3NO3/c24-17-10-14(26)9-16(22(17)29)23(30)28-18-11-13(25)6-8-19(18)31-20-7-5-12-3-1-2-4-15(12)21(20)27/h1-11,29H,(H,28,30)
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n/an/a 2.20E+4n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay


J Med Chem 54: 5403-13 (2011)


Article DOI: 10.1021/jm200325s
BindingDB Entry DOI: 10.7270/Q2416XFG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50084659
PNG
(3-Bromo-5-chloro-N-[5-chloro-2-(1-chloro-naphthale...)
Show SMILES Oc1c(Br)cc(Cl)cc1C(=O)Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl
Show InChI InChI=1S/C23H13BrCl3NO3/c24-17-10-14(26)9-16(22(17)29)23(30)28-18-11-13(25)6-8-19(18)31-20-7-5-12-3-1-2-4-15(12)21(20)27/h1-11,29H,(H,28,30)
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University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 using [32P]-NAD+ after 15 mins


J Med Chem 54: 5403-13 (2011)


Article DOI: 10.1021/jm200325s
BindingDB Entry DOI: 10.7270/Q2416XFG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020601
PNG
(CHEMBL3290458)
Show SMILES CC1Cc2cc(C)cc(C(N)=O)c2O1
Show InChI InChI=1S/C11H13NO2/c1-6-3-8-5-7(2)14-10(8)9(4-6)11(12)13/h3-4,7H,5H2,1-2H3,(H2,12,13)
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St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020605
PNG
(CHEMBL3290454)
Show SMILES NC(=O)c1cc(N)cc2CCOc12
Show InChI InChI=1S/C9H10N2O2/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h3-4H,1-2,10H2,(H2,11,12)
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St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020606
PNG
(CHEMBL3290453)
Show SMILES NC(=O)c1cc(cc2CCOc12)[N+]([O-])=O
Show InChI InChI=1S/C9H8N2O4/c10-9(12)7-4-6(11(13)14)3-5-1-2-15-8(5)7/h3-4H,1-2H2,(H2,10,12)
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St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020607
PNG
(CHEMBL3290452)
Show SMILES NC(=O)c1cc(Br)cc2CCOc12
Show InChI InChI=1S/C9H8BrNO2/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h3-4H,1-2H2,(H2,11,12)
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n/an/a>2.50E+4n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
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