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Compile Data Set for Download or QSAR

Found 500 hits with Last Name = 'toniatti' and Initial = 'c'   
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
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152144
PNG
(CHEMBL3781661)
Show SMILES Cc1cnc(N)nc1OCC(C)(C)C
Show InChI InChI=1S/C10H17N3O/c1-7-5-12-9(11)13-8(7)14-6-10(2,3)4/h5H,6H2,1-4H3,(H2,11,12,13)
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n/an/a 0.200n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152127
PNG
(CHEMBL3780962)
Show SMILES CN(CC(C)(C)C)c1nc(N)ncc1C
Show InChI InChI=1S/C11H20N4/c1-8-6-13-10(12)14-9(8)15(5)7-11(2,3)4/h6H,7H2,1-5H3,(H2,12,13,14)
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MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152130
PNG
(CHEMBL3780613)
Show SMILES Cc1cnc(N)nc1NCC(C)(C)C
Show InChI InChI=1S/C10H18N4/c1-7-5-12-9(11)14-8(7)13-6-10(2,3)4/h5H,6H2,1-4H3,(H3,11,12,13,14)
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MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306267
PNG
(1-(2-(4-phenylpiperidin-1-yl)acetyl)-2,3,9,9a-tetr...)
Show SMILES O=C(CN1CCC(CC1)c1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C24H27N3O2/c28-22(16-26-12-9-18(10-13-26)17-5-2-1-3-6-17)27-14-11-19-7-4-8-20-23(19)21(27)15-25-24(20)29/h1-8,18,21H,9-16H2,(H,25,29)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
BindingDB Entry DOI: 10.7270/Q2GT5N91
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152129
PNG
(CHEMBL3780596)
Show SMILES CN(CC(C)(C)CO)c1nc(N)ncc1C
Show InChI InChI=1S/C11H20N4O/c1-8-5-13-10(12)14-9(8)15(4)6-11(2,3)7-16/h5,16H,6-7H2,1-4H3,(H2,12,13,14)
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MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50084621
PNG
(BMN 673 | TALAZOPARIB | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/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-/s2
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n/an/a 0.600n/an/an/an/an/an/a



Istituto di Ricerche di Biologia Molecolare

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


J Med Chem 58: 3302-14 (2015)


Article DOI: 10.1021/jm5018237
BindingDB Entry DOI: 10.7270/Q27S7QGB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152145
PNG
(CHEMBL3780032)
Show SMILES Cc1cnc(N)nc1OCC(C)(C)CO
Show InChI InChI=1S/C10H17N3O2/c1-7-4-12-9(11)13-8(7)15-6-10(2,3)5-14/h4,14H,5-6H2,1-3H3,(H2,11,12,13)
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n/an/a 0.600n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309361
PNG
(2-(4-(5-((6,7-dichloro-1-oxo-1,2-dihydropyrrolo[1,...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncccc1C#N
Show InChI InChI=1S/C25H19Cl2FN6O2/c26-19-12-21-24(35)31-14-17(34(21)22(19)27)10-15-3-4-20(28)18(11-15)25(36)33-8-6-32(7-9-33)23-16(13-29)2-1-5-30-23/h1-5,11-12,14H,6-10H2,(H,31,35)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152125
PNG
(CHEMBL3781316)
Show SMILES CNc1cc(nc(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C11H10Cl2N4/c1-15-9-5-8(16-11(14)17-9)6-3-2-4-7(12)10(6)13/h2-5H,1H3,(H3,14,15,16,17)
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n/an/a 0.800n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MTH1 assessed as hydrolysis of dGTP to dGMP and pyrophosphate after 15 mins by malachite green-based microplate reade...


Bioorg Med Chem Lett 26: 1503-7 (2016)


BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309357
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(quinazolin-2-yl)pip...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncc2ccccc2n1
Show InChI InChI=1S/C27H21Cl2FN6O2/c28-20-13-23-25(37)31-15-18(36(23)24(20)29)11-16-5-6-21(30)19(12-16)26(38)34-7-9-35(10-8-34)27-32-14-17-3-1-2-4-22(17)33-27/h1-6,12-15H,7-11H2,(H,31,37)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306253
PNG
(1-(2-(pyridin-3-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1cccnc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(9-12-3-2-7-19-10-12)21-8-6-13-4-1-5-14-17(13)15(21)11-20-18(14)23/h1-5,7,10,15H,6,8-9,11H2,(H,20,23)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
BindingDB Entry DOI: 10.7270/Q2GT5N91
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306257
PNG
(1-(3-(1H-benzo[d]imidazol-1-yl)propanoyl)-2,3,9,9a...)
Show SMILES O=C(CCn1cnc2ccccc12)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C21H20N4O2/c26-19(9-10-24-13-23-16-6-1-2-7-17(16)24)25-11-8-14-4-3-5-15-20(14)18(25)12-22-21(15)27/h1-7,13,18H,8-12H2,(H,22,27)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
BindingDB Entry DOI: 10.7270/Q2GT5N91
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309350
PNG
(4-(3-(4-(azetidin-1-yl)piperidine-1-carbonyl)-4-fl...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCC(CC1)N1CCC1
Show InChI InChI=1S/C23H23Cl2FN4O2/c24-18-12-20-22(31)27-13-16(30(20)21(18)25)10-14-2-3-19(26)17(11-14)23(32)29-8-4-15(5-9-29)28-6-1-7-28/h2-3,11-13,15H,1,4-10H2,(H,27,31)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306263
PNG
(1-(azetidine-3-carbonyl)-2,3,9,9a-tetrahydro-1H-be...)
Show SMILES O=C(C1CNC1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C15H17N3O2/c19-14-11-3-1-2-9-4-5-18(12(8-17-14)13(9)11)15(20)10-6-16-7-10/h1-3,10,12,16H,4-8H2,(H,17,19)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
BindingDB Entry DOI: 10.7270/Q2GT5N91
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306262
PNG
(1-(pyrrolidine-3-carbonyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(C1CCNC1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C16H19N3O2/c20-15-12-3-1-2-10-5-7-19(13(9-18-15)14(10)12)16(21)11-4-6-17-8-11/h1-3,11,13,17H,4-9H2,(H,18,20)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
BindingDB Entry DOI: 10.7270/Q2GT5N91
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50306256
PNG
(1-(3-(pyrazin-2-yl)propanoyl)-2,3,9,9a-tetrahydro-...)
Show SMILES O=C(CCc1cnccn1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H18N4O2/c23-16(5-4-13-10-19-7-8-20-13)22-9-6-12-2-1-3-14-17(12)15(22)11-21-18(14)24/h1-3,7-8,10,15H,4-6,9,11H2,(H,21,24)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP2


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
BindingDB Entry DOI: 10.7270/Q2GT5N91
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50306253
PNG
(1-(2-(pyridin-3-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1cccnc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(9-12-3-2-7-19-10-12)21-8-6-13-4-1-5-14-17(13)15(21)11-20-18(14)23/h1-5,7,10,15H,6,8-9,11H2,(H,20,23)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP2


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
BindingDB Entry DOI: 10.7270/Q2GT5N91
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309393
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7-...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)cn23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C20H20ClFN4O2/c21-14-10-18-19(27)24-11-15(26(18)12-14)8-13-2-3-17(22)16(9-13)20(28)25-6-1-4-23-5-7-25/h2-3,9-12,23H,1,4-8H2,(H,24,27)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309375
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-pivaloylpiperazine-1...)
Show SMILES CC(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C24H25Cl2FN4O3/c1-24(2,3)23(34)30-8-6-29(7-9-30)22(33)16-11-14(4-5-18(16)27)10-15-13-28-21(32)19-12-17(25)20(26)31(15)19/h4-5,11-13H,6-10H2,1-3H3,(H,28,32)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309356
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(quinazolin-4-yl)pip...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncnc2ccccc12
Show InChI InChI=1S/C27H21Cl2FN6O2/c28-20-13-23-26(37)31-14-17(36(23)24(20)29)11-16-5-6-21(30)19(12-16)27(38)35-9-7-34(8-10-35)25-18-3-1-2-4-22(18)32-15-33-25/h1-6,12-15H,7-11H2,(H,31,37)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
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))
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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Istituto di Ricerche di Biologia Molecolare

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


J Med Chem 58: 3302-14 (2015)


Article DOI: 10.1021/jm5018237
BindingDB Entry DOI: 10.7270/Q27S7QGB
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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IRBM (Merck Research Laboratories Rome)

Curated by ChEMBL


Assay Description
Binding affinity to human ER beta


J Med Chem 49: 5404-7 (2006)


Article DOI: 10.1021/jm060516e
BindingDB Entry DOI: 10.7270/Q2DB81GH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152125
PNG
(CHEMBL3781316)
Show SMILES CNc1cc(nc(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C11H10Cl2N4/c1-15-9-5-8(16-11(14)17-9)6-3-2-4-7(12)10(6)13/h2-5H,1H3,(H3,14,15,16,17)
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MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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IRBM (Merck Research Laboratories Rome)

Curated by ChEMBL


Assay Description
Binding affinity to human ER alpha


J Med Chem 49: 5404-7 (2006)


Article DOI: 10.1021/jm060516e
BindingDB Entry DOI: 10.7270/Q2DB81GH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309391
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7,...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3c(Cl)c(Cl)cn23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C20H19Cl2FN4O2/c21-15-11-27-13(10-25-19(28)18(27)17(15)22)8-12-2-3-16(23)14(9-12)20(29)26-6-1-4-24-5-7-26/h2-3,9-11,24H,1,4-8H2,(H,25,28)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309394
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7-...)
Show SMILES Cc1cc2n(c1)c(Cc1ccc(F)c(c1)C(=O)N1CCCNCC1)c[nH]c2=O
Show InChI InChI=1S/C21H23FN4O2/c1-14-9-19-20(27)24-12-16(26(19)13-14)10-15-3-4-18(22)17(11-15)21(28)25-7-2-5-23-6-8-25/h3-4,9,11-13,23H,2,5-8,10H2,1H3,(H,24,27)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
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
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152126
PNG
(CHEMBL3780321)
Show SMILES Cc1cnc(N)nc1CCC(C)(C)C
Show InChI InChI=1S/C11H19N3/c1-8-7-13-10(12)14-9(8)5-6-11(2,3)4/h7H,5-6H2,1-4H3,(H2,12,13,14)
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MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


BindingDB Entry DOI: 10.7270/Q20K2BF6
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))
BDBM50309358
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(isoquinolin-3-yl)pi...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1cc2ccccc2cn1
Show InChI InChI=1S/C28H22Cl2FN5O2/c29-22-14-24-27(37)33-16-20(36(24)26(22)30)11-17-5-6-23(31)21(12-17)28(38)35-9-7-34(8-10-35)25-13-18-3-1-2-4-19(18)15-32-25/h1-6,12-16H,7-11H2,(H,33,37)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309395
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pyr...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cccn23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C20H21FN4O2/c21-17-5-4-14(11-15-13-23-19(26)18-3-1-9-25(15)18)12-16(17)20(27)24-8-2-6-22-7-10-24/h1,3-5,9,12-13,22H,2,6-8,10-11H2,(H,23,26)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
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))
BDBM50309368
PNG
(2-(4-(5-((6,7-dichloro-1-oxo-1,2-dihydropyrrolo[1,...)
Show SMILES CN(C)C(=O)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C23H22Cl2FN5O4/c1-28(2)22(34)23(35)30-7-5-29(6-8-30)21(33)15-10-13(3-4-17(15)26)9-14-12-27-20(32)18-11-16(24)19(25)31(14)18/h3-4,10-12H,5-9H2,1-2H3,(H,27,32)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
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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Istituto di Ricerche di Biologia Molecolare

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


J Med Chem 58: 3302-14 (2015)


Article DOI: 10.1021/jm5018237
BindingDB Entry DOI: 10.7270/Q27S7QGB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
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))
BDBM50309376
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-isobutyrylpiperazine...)
Show SMILES CC(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C23H23Cl2FN4O3/c1-13(2)22(32)28-5-7-29(8-6-28)23(33)16-10-14(3-4-18(16)26)9-15-12-27-21(31)19-11-17(24)20(25)30(15)19/h3-4,10-13H,5-9H2,1-2H3,(H,27,31)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
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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n/an/a 2.20n/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))
BDBM50309387
PNG
(6,7-dichloro-4-(4-fluoro-3-(piperazine-1-carbonyl)...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCNCC1
Show InChI InChI=1S/C19H17Cl2FN4O2/c20-14-9-16-18(27)24-10-12(26(16)17(14)21)7-11-1-2-15(22)13(8-11)19(28)25-5-3-23-4-6-25/h1-2,8-10,23H,3-7H2,(H,24,27)
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n/an/a 2.30n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309354
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(methylamino)piperid...)
Show SMILES CNC1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C21H21Cl2FN4O2/c1-25-13-4-6-27(7-5-13)21(30)15-9-12(2-3-17(15)24)8-14-11-26-20(29)18-10-16(22)19(23)28(14)18/h2-3,9-11,13,25H,4-8H2,1H3,(H,26,29)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
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))
BDBM50309373
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-picolinoylpiperazine...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)C(=O)c1ccccn1
Show InChI InChI=1S/C25H20Cl2FN5O3/c26-18-13-21-23(34)30-14-16(33(21)22(18)27)11-15-4-5-19(28)17(12-15)24(35)31-7-9-32(10-8-31)25(36)20-3-1-2-6-29-20/h1-6,12-14H,7-11H2,(H,30,34)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Bioorg Med Chem Lett 20: 1094-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.026
BindingDB Entry DOI: 10.7270/Q2FB531P
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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Istituto di Ricerche di Biologia Molecolare

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


J Med Chem 58: 3302-14 (2015)


Article DOI: 10.1021/jm5018237
BindingDB Entry DOI: 10.7270/Q27S7QGB
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
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