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Compile Data Set for Download or QSAR

Found 32 hits with Last Name = 'jain' and Initial = 'pg'   
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 2


(Homo sapiens (Human))
BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP2 (unknown origin) after 1 min in presence of NAD by top count analysis


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) after 1 min in presence of NAD by top count analysis


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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1.40n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length PARP1 after 4 mins by [32P]NAD+ incorporation assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
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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3.20n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(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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4n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP2 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50068774
PNG
(8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE | 8-Hy...)
Show SMILES Cc1nc2c(O)cccc2c(=O)[nH]1
Show InChI InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)
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48n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27506
PNG
(3-AB | 3-aminobenzamide | CHEMBL81977)
Show SMILES NC(=O)c1cccc(N)c1
Show InChI InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)
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5.00E+3n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM206061
PNG
(US9255106, S3)
Show SMILES CC1CN(Cc2nnc(n12)C(F)(F)F)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
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n/an/a 0.220n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP2 using histone as substrate after 1 hr in presence of NAD+ by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
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n/an/a 0.570n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) after 1 min in presence of NAD by top count analysis


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50536937
PNG
(CHEMBL4554200)
Show SMILES CC(C)n1cc2CN(Cc2n1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)
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n/an/a 0.700n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant PARP2 by chemiluminescence assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM206061
PNG
(US9255106, S3)
Show SMILES CC1CN(Cc2nnc(n12)C(F)(F)F)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
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n/an/a 0.740n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) by NAD+ based assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536939
PNG
(CHEMBL4569417)
Show SMILES CC(C)(C)[Si](C)(C)OCCCN1CCN(CC1=O)C(=O)c1cc(Cn2c3ccccc3c(=O)[nH]c2=O)ccc1F
Show InChI InChI=1S/C29H37FN4O5Si/c1-29(2,3)40(4,5)39-16-8-13-32-14-15-33(19-25(32)35)27(37)22-17-20(11-12-23(22)30)18-34-24-10-7-6-9-21(24)26(36)31-28(34)38/h6-7,9-12,17H,8,13-16,18-19H2,1-5H3,(H,31,36,38)
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n/an/a 1.30n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) using histone as substrate after 1 hr by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM206061
PNG
(US9255106, S3)
Show SMILES CC1CN(Cc2nnc(n12)C(F)(F)F)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
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n/an/a 1.80n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50536936
PNG
(CHEMBL4584534)
Show SMILES CNCc1ccc(cc1)-c1cc2cc(F)cc(C(N)=O)c2o1
Show InChI InChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21)
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n/an/a 1.90n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP2 (unknown origin) by biotinylated NAD+-based luminescence assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(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 2.10n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP2 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536936
PNG
(CHEMBL4584534)
Show SMILES CNCc1ccc(cc1)-c1cc2cc(F)cc(C(N)=O)c2o1
Show InChI InChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21)
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n/an/a 3.20n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
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 3.80n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/a 4.70n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length PARP1 after 4 mins by [32P]NAD+ incorporation assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536937
PNG
(CHEMBL4554200)
Show SMILES CC(C)n1cc2CN(Cc2n1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)
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n/an/a 5.40n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by chemiluminescence assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536942
PNG
(CHEMBL4569989)
Show SMILES NC(=O)c1cccc2[nH]c(CN3CCC(CC3)C(=O)Nc3cc4ccccc4cn3)nc12
Show InChI InChI=1S/C24H24N6O2/c25-23(31)18-6-3-7-19-22(18)28-21(27-19)14-30-10-8-15(9-11-30)24(32)29-20-12-16-4-1-2-5-17(16)13-26-20/h1-7,12-13,15H,8-11,14H2,(H2,25,31)(H,27,28)(H,26,29,32)
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n/an/a 10n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50536939
PNG
(CHEMBL4569417)
Show SMILES CC(C)(C)[Si](C)(C)OCCCN1CCN(CC1=O)C(=O)c1cc(Cn2c3ccccc3c(=O)[nH]c2=O)ccc1F
Show InChI InChI=1S/C29H37FN4O5Si/c1-29(2,3)40(4,5)39-16-8-13-32-14-15-33(19-25(32)35)27(37)22-17-20(11-12-23(22)30)18-34-24-10-7-6-9-21(24)26(36)31-28(34)38/h6-7,9-12,17H,8,13-16,18-19H2,1-5H3,(H,31,36,38)
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n/an/a 11n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP2 (unknown origin) using histone as substrate after 1 hr by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536935
PNG
(CHEMBL4533690)
Show SMILES Fc1ccc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1C(=O)NC1CCN(CC2CC2)C1
Show InChI InChI=1S/C24H25FN4O3/c25-20-8-7-16(13-29-21-4-2-1-3-18(21)22(30)27-24(29)32)11-19(20)23(31)26-17-9-10-28(14-17)12-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,26,31)(H,27,30,32)
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n/an/a 13n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50536935
PNG
(CHEMBL4533690)
Show SMILES Fc1ccc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1C(=O)NC1CCN(CC2CC2)C1
Show InChI InChI=1S/C24H25FN4O3/c25-20-8-7-16(13-29-21-4-2-1-3-18(21)22(30)27-24(29)32)11-19(20)23(31)26-17-9-10-28(14-17)12-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,26,31)(H,27,30,32)
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n/an/a 68n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP2 by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536941
PNG
(CHEMBL4521985)
Show SMILES CN(C)CC\C=C1/c2ccccc2COc2ccc(CC(=O)NN)cc12
Show InChI InChI=1S/C21H25N3O2/c1-24(2)11-5-8-18-17-7-4-3-6-16(17)14-26-20-10-9-15(12-19(18)20)13-21(25)23-22/h3-4,6-10,12H,5,11,13-14,22H2,1-2H3,(H,23,25)/b18-8+
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Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536938
PNG
(CHEMBL4521684)
Show SMILES Clc1cccc(NC(=O)CCn2nc(-c3ccccc3)c3ccccc3c2=O)c1
Show InChI InChI=1S/C23H18ClN3O2/c24-17-9-6-10-18(15-17)25-21(28)13-14-27-23(29)20-12-5-4-11-19(20)22(26-27)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,25,28)
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n/an/a 97n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) by colorimetric analysis


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50536937
PNG
(CHEMBL4554200)
Show SMILES CC(C)n1cc2CN(Cc2n1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)
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n/an/a 133n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TNKS1 by chemiluminescence assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50536937
PNG
(CHEMBL4554200)
Show SMILES CC(C)n1cc2CN(Cc2n1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)
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n/an/a 290n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TNKS2 by chemiluminescence assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27682
PNG
(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one | CHE...)
Show SMILES Cc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
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n/an/a 420n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536943
PNG
(CHEMBL4557319)
Show SMILES ONC(=O)c1cccc(NC(=O)c2ccc(cc2)-c2ccc(cc2)-c2ccccc2)c1
Show InChI InChI=1S/C26H20N2O3/c29-25(27-24-8-4-7-23(17-24)26(30)28-31)22-15-13-21(14-16-22)20-11-9-19(10-12-20)18-5-2-1-3-6-18/h1-17,31H,(H,27,29)(H,28,30)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) using HRP as substrate preincubated for 60 mins followed by compound wash and substrate addition and measured af...


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50249337
PNG
(CHEMBL4099515)
Show SMILES CC(C)c1ccc(Cn2cc(\C=C3/SC(=O)NC3=O)c3ccccc23)cc1
Show InChI InChI=1S/C22H20N2O2S/c1-14(2)16-9-7-15(8-10-16)12-24-13-17(18-5-3-4-6-19(18)24)11-20-21(25)23-22(26)27-20/h3-11,13-14H,12H2,1-2H3,(H,23,25,26)/b20-11-
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n/an/a 7.40E+4n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) using Strep-HRP as substrate preincubated for 60 mins followed by compound wash and substrate addition and measu...


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536944
PNG
(CHEMBL4453320)
Show SMILES C[C@@H]1NC(=O)[C@H](C)NC1=O |r|
Show InChI InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/t3-,4-/m0/s1
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n/an/a 9.00E+5n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 using radiolabeled [3H]substrate after 1 mins by scintillation counting analysis


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536940
PNG
(CHEMBL4469504)
Show SMILES C[C@H]1NC(=O)[C@H](C)NC1=O |r|
Show InChI InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/t3-,4+
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n/an/a 4.20E+6n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 using radiolabeled [3H]substrate after 1 mins by scintillation counting analysis


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair