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Compile Data Set for Download or QSAR

Found 585 hits with Last Name = 'ferrigno' and Initial = 'f'   
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))
BDBM50309241
PNG
((R)-6-(4-fluoro-3-(4-(2-methylpyrrolidine-2-carbon...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)[C@@]1(C)CCCN1 |r|
Show InChI InChI=1S/C24H30FN5O3/c1-15-16(2)21(31)28-27-20(15)14-17-5-6-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3)7-4-8-26-24/h5-6,13,26H,4,7-12,14H2,1-3H3,(H,28,31)/t24-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316229
PNG
(2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2H-indazole...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CNCCc2c1
Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-13-10-21(20-16(13)15)14-5-4-12-9-19-7-6-11(12)8-14/h1-5,8,10,19H,6-7,9H2,(H2,18,22)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50175036
PNG
(CHEMBL3809599)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc([nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C18H11Cl2F3N2OS/c19-13-2-1-3-14(20)12(13)8-16-24-9-15(27-16)17(26)25-11-6-4-10(5-7-11)18(21,22)23/h1-7,9H,8H2,(H,25,26)
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IRBM Science Park

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluoresce...


ACS Med Chem Lett 7: 454-9 (2016)


BindingDB Entry DOI: 10.7270/Q2S184FM
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306179
PNG
(5-fluoro-2-(4-((methylamino)methyl)phenyl)-2H-inda...)
Show SMILES CNCc1ccc(cc1)-n1cc2cc(F)cc(C(N)=O)c2n1
Show InChI InChI=1S/C16H15FN4O/c1-19-8-10-2-4-13(5-3-10)21-9-11-6-12(17)7-14(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay


Bioorg Med Chem Lett 20: 488-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.127
BindingDB Entry DOI: 10.7270/Q2W37WFZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309249
PNG
(6-(3-(4-(2-allylpyrrolidine-2-carbonyl)piperazine-...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(CC=C)CCCN1
Show InChI InChI=1S/C26H32FN5O3/c1-4-8-26(9-5-10-28-26)25(35)32-13-11-31(12-14-32)24(34)20-15-19(6-7-21(20)27)16-22-17(2)18(3)23(33)30-29-22/h4,6-7,15,28H,1,5,8-14,16H2,2-3H3,(H,30,33)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309229
PNG
(6-(3-(4-(2-(dimethylamino)-2-methylpropanoyl)piper...)
Show SMILES CN(C)C(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F
Show InChI InChI=1S/C24H32FN5O3/c1-15-16(2)21(31)27-26-20(15)14-17-7-8-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3,4)28(5)6/h7-8,13H,9-12,14H2,1-6H3,(H,27,31)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316242
PNG
(2-(4-(piperidin-1-ylmethyl)phenyl)-2H-indazole-7-c...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C20H22N4O/c21-20(25)18-6-4-5-16-14-24(22-19(16)18)17-9-7-15(8-10-17)13-23-11-2-1-3-12-23/h4-10,14H,1-3,11-13H2,(H2,21,25)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306173
PNG
(5-fluoro-2-(3-fluoro-4-((methylamino)methyl)phenyl...)
Show SMILES CNCc1ccc(cc1F)-n1cc2cc(F)cc(C(N)=O)c2n1
Show InChI InChI=1S/C16H14F2N4O/c1-20-7-9-2-3-12(6-14(9)18)22-8-10-4-11(17)5-13(16(19)23)15(10)21-22/h2-6,8,20H,7H2,1H3,(H2,19,23)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay


Bioorg Med Chem Lett 20: 488-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.127
BindingDB Entry DOI: 10.7270/Q2W37WFZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309222
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(2-methyl-2-(methyla...)
Show SMILES CNC(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C24H26Cl2FN5O3/c1-24(2,28-3)23(35)31-8-6-30(7-9-31)22(34)16-11-14(4-5-18(16)27)10-15-13-29-21(33)19-12-17(25)20(26)32(15)19/h4-5,11-13,28H,6-10H2,1-3H3,(H,29,33)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(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



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP2 by trichloroacetic acid precipitation assay


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316237
PNG
(2-(4-{[(2-Fluoroethyl)amino]methyl}phenyl)-2H-inda...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CNCCF)cc1
Show InChI InChI=1S/C17H17FN4O/c18-8-9-20-10-12-4-6-14(7-5-12)22-11-13-2-1-3-15(17(19)23)16(13)21-22/h1-7,11,20H,8-10H2,(H2,19,23)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316230
PNG
(2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-indazole...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CCNCc2c1
Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-12-10-21(20-16(12)15)14-5-4-11-6-7-19-9-13(11)8-14/h1-5,8,10,19H,6-7,9H2,(H2,18,22)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316225
PNG
((R)-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-/m0/s1
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309234
PNG
(6-(3-(4-(1-(cyclopropylmethylamino)cyclopentanecar...)
Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)C2(CCCC2)NCC2CC2)n[nH]c(=O)c1C
Show InChI InChI=1S/C28H36FN5O3/c1-18-19(2)25(35)32-31-24(18)16-21-7-8-23(29)22(15-21)26(36)33-11-13-34(14-12-33)27(37)28(9-3-4-10-28)30-17-20-5-6-20/h7-8,15,20,30H,3-6,9-14,16-17H2,1-2H3,(H,32,35)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309221
PNG
(6,7-dichloro-4-(4-fluoro-3-(1,8-diazaspiro[4.5]dec...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCC2(CCCN2)CC1
Show InChI InChI=1S/C23H23Cl2FN4O2/c24-17-12-19-21(31)27-13-15(30(19)20(17)25)10-14-2-3-18(26)16(11-14)22(32)29-8-5-23(6-9-29)4-1-7-28-23/h2-3,11-13,28H,1,4-10H2,(H,27,31)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309253
PNG
((R)-6-(4-fluoro-3-(4-(2-(4-fluorobenzyl)pyrrolidin...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)[C@]1(Cc2ccc(F)cc2)CCCN1 |r|
Show InChI InChI=1S/C30H33F2N5O3/c1-19-20(2)27(38)35-34-26(19)17-22-6-9-25(32)24(16-22)28(39)36-12-14-37(15-13-36)29(40)30(10-3-11-33-30)18-21-4-7-23(31)8-5-21/h4-9,16,33H,3,10-15,17-18H2,1-2H3,(H,35,38)/t30-/m1/s1
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309223
PNG
(6-(4-fluoro-3-(1,8-diazaspiro[4.5]decane-8-carbony...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCC2(CCCN2)CC1
Show InChI InChI=1S/C22H27FN4O2/c1-14-15(2)20(28)26-25-19(14)13-16-4-5-18(23)17(12-16)21(29)27-10-7-22(8-11-27)6-3-9-24-22/h4-5,12,24H,3,6-11,13H2,1-2H3,(H,26,28)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309243
PNG
((R)-6-(4-fluoro-3-(4-(pyrrolidine-2-carbonyl)piper...)
Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)[C@H]2CCCN2)n[nH]c(=O)c1C |r|
Show InChI InChI=1S/C23H28FN5O3/c1-14-15(2)21(30)27-26-20(14)13-16-5-6-18(24)17(12-16)22(31)28-8-10-29(11-9-28)23(32)19-4-3-7-25-19/h5-6,12,19,25H,3-4,7-11,13H2,1-2H3,(H,27,30)/t19-/m1/s1
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309235
PNG
(6-(4-fluoro-3-(4-(1-(pyrrolidin-1-yl)cyclopentanec...)
Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)C2(CCCC2)N2CCCC2)n[nH]c(=O)c1C
Show InChI InChI=1S/C28H36FN5O3/c1-19-20(2)25(35)31-30-24(19)18-21-7-8-23(29)22(17-21)26(36)32-13-15-33(16-14-32)27(37)28(9-3-4-10-28)34-11-5-6-12-34/h7-8,17H,3-6,9-16,18H2,1-2H3,(H,31,35)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309232
PNG
(6-(4-fluoro-3-(4-(1-(methylamino)cyclopentanecarbo...)
Show SMILES CNC1(CCCC1)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F
Show InChI InChI=1S/C25H32FN5O3/c1-16-17(2)22(32)29-28-21(16)15-18-6-7-20(26)19(14-18)23(33)30-10-12-31(13-11-30)24(34)25(27-3)8-4-5-9-25/h6-7,14,27H,4-5,8-13,15H2,1-3H3,(H,29,32)
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309239
PNG
(6-(4-fluoro-3-(4-(2-methylpyrrolidine-2-carbonyl)p...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(C)CCCN1
Show InChI InChI=1S/C24H30FN5O3/c1-15-16(2)21(31)28-27-20(15)14-17-5-6-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3)7-4-8-26-24/h5-6,13,26H,4,7-12,14H2,1-3H3,(H,28,31)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309244
PNG
(6-(4-fluoro-3-(4-(2-methyltetrahydrofuran-2-carbon...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(C)CCCO1
Show InChI InChI=1S/C24H29FN4O4/c1-15-16(2)21(30)27-26-20(15)14-17-5-6-19(25)18(13-17)22(31)28-8-10-29(11-9-28)23(32)24(3)7-4-12-33-24/h5-6,13H,4,7-12,14H2,1-3H3,(H,27,30)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316228
PNG
(2-(4-(pyrrolidin-2-yl)phenyl)-2H-indazole-7-carbox...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C1CCCN1
Show InChI InChI=1S/C18H18N4O/c19-18(23)15-4-1-3-13-11-22(21-17(13)15)14-8-6-12(7-9-14)16-5-2-10-20-16/h1,3-4,6-9,11,16,20H,2,5,10H2,(H2,19,23)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309233
PNG
(6-(3-(4-(1-(ethylamino)cyclopentanecarbonyl)pipera...)
Show SMILES CCNC1(CCCC1)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F
Show InChI InChI=1S/C26H34FN5O3/c1-4-28-26(9-5-6-10-26)25(35)32-13-11-31(12-14-32)24(34)20-15-19(7-8-21(20)27)16-22-17(2)18(3)23(33)30-29-22/h7-8,15,28H,4-6,9-14,16H2,1-3H3,(H,30,33)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309247
PNG
((R)-6-(4-fluoro-3-(4-(2-methylazetidine-2-carbonyl...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)[C@@]1(C)CCN1 |r|
Show InChI InChI=1S/C23H28FN5O3/c1-14-15(2)20(30)27-26-19(14)13-16-4-5-18(24)17(12-16)21(31)28-8-10-29(11-9-28)22(32)23(3)6-7-25-23/h4-5,12,25H,6-11,13H2,1-3H3,(H,27,30)/t23-/m1/s1
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309242
PNG
((S)-6-(4-fluoro-3-(4-(pyrrolidine-2-carbonyl)piper...)
Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)[C@@H]2CCCN2)n[nH]c(=O)c1C |r|
Show InChI InChI=1S/C23H28FN5O3/c1-14-15(2)21(30)27-26-20(14)13-16-5-6-18(24)17(12-16)22(31)28-8-10-29(11-9-28)23(32)19-4-3-7-25-19/h5-6,12,19,25H,3-4,7-11,13H2,1-2H3,(H,27,30)/t19-/m0/s1
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316225
PNG
((R)-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-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
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 3.20n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309238
PNG
(6-(3-(4-(1-(cyclopropylmethylamino)cyclobutanecarb...)
Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)C2(CCC2)NCC2CC2)n[nH]c(=O)c1C
Show InChI InChI=1S/C27H34FN5O3/c1-17-18(2)24(34)31-30-23(17)15-20-6-7-22(28)21(14-20)25(35)32-10-12-33(13-11-32)26(36)27(8-3-9-27)29-16-19-4-5-19/h6-7,14,19,29H,3-5,8-13,15-16H2,1-2H3,(H,31,34)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309250
PNG
(6-(3-(4-(2-benzylpyrrolidine-2-carbonyl)piperazine...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(Cc2ccccc2)CCCN1
Show InChI InChI=1S/C30H34FN5O3/c1-20-21(2)27(37)34-33-26(20)18-23-9-10-25(31)24(17-23)28(38)35-13-15-36(16-14-35)29(39)30(11-6-12-32-30)19-22-7-4-3-5-8-22/h3-5,7-10,17,32H,6,11-16,18-19H2,1-2H3,(H,34,37)
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n/an/a 3.30n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309237
PNG
(6-(3-(4-(1-(cyclopropylmethylamino)cyclohexanecarb...)
Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)C2(CCCCC2)NCC2CC2)n[nH]c(=O)c1C
Show InChI InChI=1S/C29H38FN5O3/c1-19-20(2)26(36)33-32-25(19)17-22-8-9-24(30)23(16-22)27(37)34-12-14-35(15-13-34)28(38)29(10-4-3-5-11-29)31-18-21-6-7-21/h8-9,16,21,31H,3-7,10-15,17-18H2,1-2H3,(H,33,36)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309230
PNG
(6-(4-fluoro-3-(4-(1-(methylamino)cyclopropanecarbo...)
Show SMILES CNC1(CC1)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F
Show InChI InChI=1S/C23H28FN5O3/c1-14-15(2)20(30)27-26-19(14)13-16-4-5-18(24)17(12-16)21(31)28-8-10-29(11-9-28)22(32)23(25-3)6-7-23/h4-5,12,25H,6-11,13H2,1-3H3,(H,27,30)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309251
PNG
(6-(4-fluoro-3-(4-(2-(4-fluorobenzyl)pyrrolidine-2-...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(Cc2ccc(F)cc2)CCCN1
Show InChI InChI=1S/C30H33F2N5O3/c1-19-20(2)27(38)35-34-26(19)17-22-6-9-25(32)24(16-22)28(39)36-12-14-37(15-13-36)29(40)30(10-3-11-33-30)18-21-4-7-23(31)8-5-21/h4-9,16,33H,3,10-15,17-18H2,1-2H3,(H,35,38)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316244
PNG
(2-(4-((dimethylamino)methyl)phenyl)-2H-indazole-7-...)
Show SMILES CN(C)Cc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C17H18N4O/c1-20(2)10-12-6-8-14(9-7-12)21-11-13-4-3-5-15(17(18)22)16(13)19-21/h3-9,11H,10H2,1-2H3,(H2,18,22)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309228
PNG
(6-(4-fluoro-3-(4-(2-methyl-2-(methylamino)propanoy...)
Show SMILES CNC(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F
Show InChI InChI=1S/C23H30FN5O3/c1-14-15(2)20(30)27-26-19(14)13-16-6-7-18(24)17(12-16)21(31)28-8-10-29(11-9-28)22(32)23(3,4)25-5/h6-7,12,25H,8-11,13H2,1-5H3,(H,27,30)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316234
PNG
(2-(4-(1-(methylamino)ethyl)phenyl)-2H-indazole-7-c...)
Show SMILES CNC(C)c1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C17H18N4O/c1-11(19-2)12-6-8-14(9-7-12)21-10-13-4-3-5-15(17(18)22)16(13)20-21/h3-11,19H,1-2H3,(H2,18,22)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309240
PNG
((S)-6-(4-fluoro-3-(4-(2-methylpyrrolidine-2-carbon...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)[C@]1(C)CCCN1 |r|
Show InChI InChI=1S/C24H30FN5O3/c1-15-16(2)21(31)28-27-20(15)14-17-5-6-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3)7-4-8-26-24/h5-6,13,26H,4,7-12,14H2,1-3H3,(H,28,31)/t24-/m0/s1
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306210
PNG
(2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-ca...)
Show SMILES CNCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C16H16N4O/c1-18-9-11-5-7-13(8-6-11)20-10-12-3-2-4-14(16(17)21)15(12)19-20/h2-8,10,18H,9H2,1H3,(H2,17,21)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309248
PNG
(6-(3-(4-(2-ethylpyrrolidine-2-carbonyl)piperazine-...)
Show SMILES CCC1(CCCN1)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F
Show InChI InChI=1S/C25H32FN5O3/c1-4-25(8-5-9-27-25)24(34)31-12-10-30(11-13-31)23(33)19-14-18(6-7-20(19)26)15-21-16(2)17(3)22(32)29-28-21/h6-7,14,27H,4-5,8-13,15H2,1-3H3,(H,29,32)
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n/an/a 3.80n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309236
PNG
(6-(4-fluoro-3-(4-(1-(phenylamino)cyclopentanecarbo...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(CCCC1)Nc1ccccc1
Show InChI InChI=1S/C30H34FN5O3/c1-20-21(2)27(37)34-33-26(20)19-22-10-11-25(31)24(18-22)28(38)35-14-16-36(17-15-35)29(39)30(12-6-7-13-30)32-23-8-4-3-5-9-23/h3-5,8-11,18,32H,6-7,12-17,19H2,1-2H3,(H,34,37)
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n/an/a 3.90n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309245
PNG
(6-(4-fluoro-3-(4-(pyrrolidine-3-carbonyl)piperazin...)
Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)C2CCNC2)n[nH]c(=O)c1C
Show InChI InChI=1S/C23H28FN5O3/c1-14-15(2)21(30)27-26-20(14)12-16-3-4-19(24)18(11-16)23(32)29-9-7-28(8-10-29)22(31)17-5-6-25-13-17/h3-4,11,17,25H,5-10,12-13H2,1-2H3,(H,27,30)
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n/an/a 3.90n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50349262
PNG
(CHEMBL1807225 | CHEMBL1813106)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306184
PNG
(2-(3-fluoro-4-((methylamino)methyl)phenyl)-2H-inda...)
Show SMILES CNCc1ccc(cc1F)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C16H15FN4O/c1-19-8-10-5-6-12(7-14(10)17)21-9-11-3-2-4-13(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)
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n/an/a 4n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay


Bioorg Med Chem Lett 20: 488-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.127
BindingDB Entry DOI: 10.7270/Q2W37WFZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306168
PNG
(2-(4-(azetidine-3-carboxamido)-3-fluorophenyl)-5-f...)
Show SMILES NC(=O)c1cc(F)cc2cn(nc12)-c1ccc(NC(=O)C2CNC2)c(F)c1
Show InChI InChI=1S/C18H15F2N5O2/c19-11-3-9-8-25(24-16(9)13(4-11)17(21)26)12-1-2-15(14(20)5-12)23-18(27)10-6-22-7-10/h1-5,8,10,22H,6-7H2,(H2,21,26)(H,23,27)
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n/an/a 4n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay


Bioorg Med Chem Lett 20: 488-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.127
BindingDB Entry DOI: 10.7270/Q2W37WFZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306186
PNG
(2-(3-methoxy-4-((methylamino)methyl)phenyl)-2H-ind...)
Show SMILES CNCc1ccc(cc1OC)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C17H18N4O2/c1-19-9-11-6-7-13(8-15(11)23-2)21-10-12-4-3-5-14(17(18)22)16(12)20-21/h3-8,10,19H,9H2,1-2H3,(H2,18,22)
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n/an/a 4n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay


Bioorg Med Chem Lett 20: 488-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.127
BindingDB Entry DOI: 10.7270/Q2W37WFZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309252
PNG
((S)-6-(4-fluoro-3-(4-(2-(4-fluorobenzyl)pyrrolidin...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)[C@@]1(Cc2ccc(F)cc2)CCCN1 |r|
Show InChI InChI=1S/C30H33F2N5O3/c1-19-20(2)27(38)35-34-26(19)17-22-6-9-25(32)24(16-22)28(39)36-12-14-37(15-13-36)29(40)30(10-3-11-33-30)18-21-4-7-23(31)8-5-21/h4-9,16,33H,3,10-15,17-18H2,1-2H3,(H,35,38)/t30-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316238
PNG
(2-{4-[(Ethylamino)methyl]phenyl}-2H-indazole-7-car...)
Show SMILES CCNCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C17H18N4O/c1-2-19-10-12-6-8-14(9-7-12)21-11-13-4-3-5-15(17(18)22)16(13)20-21/h3-9,11,19H,2,10H2,1H3,(H2,18,22)
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n/an/a 4.30n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309224
PNG
(6-(4-fluoro-3-(1-methyl-1,8-diazaspiro[4.5]decane-...)
Show SMILES CN1CCCC11CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F
Show InChI InChI=1S/C23H29FN4O2/c1-15-16(2)21(29)26-25-20(15)14-17-5-6-19(24)18(13-17)22(30)28-11-8-23(9-12-28)7-4-10-27(23)3/h5-6,13H,4,7-12,14H2,1-3H3,(H,26,29)
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n/an/a 4.5n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309227
PNG
(6-(4-fluoro-3-(1,7-diazaspiro[3.5]nonane-7-carbony...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCC2(CCN2)CC1
Show InChI InChI=1S/C21H25FN4O2/c1-13-14(2)19(27)25-24-18(13)12-15-3-4-17(22)16(11-15)20(28)26-9-6-21(7-10-26)5-8-23-21/h3-4,11,23H,5-10,12H2,1-2H3,(H,25,27)
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n/an/a 4.60n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309226
PNG
(6-(4-fluoro-3-(2,8-diazaspiro[4.5]decane-8-carbony...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCC2(CCNC2)CC1
Show InChI InChI=1S/C22H27FN4O2/c1-14-15(2)20(28)26-25-19(14)12-16-3-4-18(23)17(11-16)21(29)27-9-6-22(7-10-27)5-8-24-13-22/h3-4,11,24H,5-10,12-13H2,1-2H3,(H,26,28)
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n/an/a 4.70n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Bioorg Med Chem Lett 20: 1100-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6
More data for this
Ligand-Target Pair
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