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Compile Data Set for Download or QSAR

Found 135 hits with Last Name = 'drzewiecki' and Initial = 'j'   
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


(Mus musculus (Mouse))		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 1n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been used to identify inhibitors of PARP-2. PARP-2 protein (recombinant) was bound down by a PARP-2 sp...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27542
PNG
(4-(3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H...)
Show SMILES O=C(N1CCNCC1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C20H20N4O2/c25-19-17-7-2-1-6-16(17)18(22-23-19)13-14-4-3-5-15(12-14)20(26)24-10-8-21-9-11-24/h1-7,12,21H,8-11,13H2,(H,23,25)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

Bioorg Med Chem Lett 18: 3942-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.025
BindingDB Entry DOI: 10.7270/Q2FF3QPX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27542
PNG
(4-(3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H...)
Show SMILES O=C(N1CCNCC1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C20H20N4O2/c25-19-17-7-2-1-6-16(17)18(22-23-19)13-14-4-3-5-15(12-14)20(26)24-10-8-21-9-11-24/h1-7,12,21H,8-11,13H2,(H,23,25)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27545
PNG
(4-[(4-fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]ca...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C25H22FN5O2/c26-21-9-8-17(16-22-18-5-1-2-6-19(18)24(32)29-28-22)15-20(21)25(33)31-13-11-30(12-14-31)23-7-3-4-10-27-23/h1-10,15H,11-14,16H2,(H,29,32)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27546
PNG
(4-[(3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}...)
Show SMILES O=C(N1CCN(CC1)c1ncccn1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C24H22N6O2/c31-22-20-8-2-1-7-19(20)21(27-28-22)16-17-5-3-6-18(15-17)23(32)29-11-13-30(14-12-29)24-25-9-4-10-26-24/h1-10,15H,11-14,16H2,(H,28,31)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27567
PNG
(4-({3-[(4-cyclopentanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CCCC1
Show InChI InChI=1S/C26H27FN4O3/c27-22-10-9-17(16-23-19-7-3-4-8-20(19)24(32)29-28-23)15-21(22)26(34)31-13-11-30(12-14-31)25(33)18-5-1-2-6-18/h3-4,7-10,15,18H,1-2,5-6,11-14,16H2,(H,29,32)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27570
PNG
(4-[(4-fluoro-3-{[4-(oxolan-3-ylcarbonyl)piperazin-...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CCOC1
Show InChI InChI=1S/C25H25FN4O4/c26-21-6-5-16(14-22-18-3-1-2-4-19(18)23(31)28-27-22)13-20(21)25(33)30-10-8-29(9-11-30)24(32)17-7-12-34-15-17/h1-6,13,17H,7-12,14-15H2,(H,28,31)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27547
PNG
(4-[(4-fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C24H21FN6O2/c25-20-7-6-16(15-21-17-4-1-2-5-18(17)22(32)29-28-21)14-19(20)23(33)30-10-12-31(13-11-30)24-26-8-3-9-27-24/h1-9,14H,10-13,15H2,(H,29,32)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27569
PNG
(4-[(4-fluoro-3-{[4-(oxolan-2-ylcarbonyl)piperazin-...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C25H25FN4O4/c26-20-8-7-16(15-21-17-4-1-2-5-18(17)23(31)28-27-21)14-19(20)24(32)29-9-11-30(12-10-29)25(33)22-6-3-13-34-22/h1-2,4-5,7-8,14,22H,3,6,9-13,15H2,(H,28,31)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50165496
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Cc1cc(O)n(c1O)-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F |(2.63,-45.05,;1.1,-44.9,;.32,-43.57,;-1.18,-43.9,;-2.34,-42.88,;-1.33,-45.44,;.08,-46.05,;.41,-47.56,;-2.66,-46.22,;-3.99,-45.46,;-5.31,-46.24,;-6.65,-45.47,;-6.65,-43.93,;-5.32,-43.16,;-5.32,-41.61,;-6.67,-40.84,;-6.68,-39.3,;-8,-41.62,;-9.34,-40.86,;-10.66,-41.63,;-10.67,-43.18,;-9.33,-43.95,;-7.99,-43.17,;-5.31,-47.78,;-3.98,-48.54,;-2.65,-47.77,;-1.31,-48.53,)|
Show InChI InChI=1S/C20H16FN3O3/c1-11-8-18(25)24(20(11)27)17-10-12(6-7-15(17)21)9-16-13-4-2-3-5-14(13)19(26)23-22-16/h2-8,10,25,27H,9H2,1H3,(H,23,26)
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n/an/a 3.80n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)

Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27563
PNG
(4-[(3-{[4-(cyclopropylmethyl)piperazin-1-yl]carbon...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC2CC2)CC1
Show InChI InChI=1S/C24H25FN4O2/c25-21-8-7-17(14-22-18-3-1-2-4-19(18)23(30)27-26-22)13-20(21)24(31)29-11-9-28(10-12-29)15-16-5-6-16/h1-4,7-8,13,16H,5-6,9-12,14-15H2,(H,27,30)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50165488
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1N1C(=O)CCCC1=O
Show InChI InChI=1S/C20H16FN3O3/c21-15-9-8-12(11-17(15)24-18(25)6-3-7-19(24)26)10-16-13-4-1-2-5-14(13)20(27)23-22-16/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,23,27)
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n/an/a 4.10n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)

Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27662
PNG
(4-[(3-{[4-(2-phenoxypropanoyl)piperazin-1-yl]carbo...)
Show SMILES CC(Oc1ccccc1)C(=O)N1CCN(CC1)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C29H28N4O4/c1-20(37-23-10-3-2-4-11-23)28(35)32-14-16-33(17-15-32)29(36)22-9-7-8-21(18-22)19-26-24-12-5-6-13-25(24)27(34)31-30-26/h2-13,18,20H,14-17,19H2,1H3,(H,31,34)
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KuDOS Pharmaceuticals Ltd



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

Bioorg Med Chem Lett 18: 3942-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.025
BindingDB Entry DOI: 10.7270/Q2FF3QPX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27543
PNG
(4-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]meth...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCNCC1
Show InChI InChI=1S/C20H19FN4O2/c21-17-6-5-13(11-16(17)20(27)25-9-7-22-8-10-25)12-18-14-3-1-2-4-15(14)19(26)24-23-18/h1-6,11,22H,7-10,12H2,(H,24,26)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27553
PNG
(4-({4-fluoro-3-[(4-phenylpiperazin-1-yl)carbonyl]p...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C26H23FN4O2/c27-23-11-10-18(17-24-20-8-4-5-9-21(20)25(32)29-28-24)16-22(23)26(33)31-14-12-30(13-15-31)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,29,32)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27562
PNG
(4-({3-[(4-butylpiperazin-1-yl)carbonyl]-4-fluoroph...)
Show SMILES CCCCN1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H27FN4O2/c1-2-3-10-28-11-13-29(14-12-28)24(31)20-15-17(8-9-21(20)25)16-22-18-6-4-5-7-19(18)23(30)27-26-22/h4-9,15H,2-3,10-14,16H2,1H3,(H,27,30)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27565
PNG
(4-({4-fluoro-3-[(4-propanoylpiperazin-1-yl)carbony...)
Show SMILES CCC(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C23H23FN4O3/c1-2-21(29)27-9-11-28(12-10-27)23(31)18-13-15(7-8-19(18)24)14-20-16-5-3-4-6-17(16)22(30)26-25-20/h3-8,13H,2,9-12,14H2,1H3,(H,26,30)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
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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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50165486
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Oc1ccc(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F |(35.28,-33.78,;34.95,-32.28,;35.97,-31.13,;35.19,-29.8,;33.69,-30.13,;32.54,-29.11,;33.55,-31.67,;32.22,-32.45,;30.88,-31.69,;29.56,-32.47,;28.22,-31.7,;28.22,-30.16,;29.56,-29.39,;29.55,-27.84,;28.2,-27.07,;28.19,-25.53,;26.87,-27.85,;25.53,-27.09,;24.21,-27.86,;24.21,-29.4,;25.54,-30.17,;26.88,-29.4,;29.56,-34,;30.89,-34.77,;32.23,-33.99,;33.56,-34.76,)|
Show InChI InChI=1S/C19H14FN3O3/c20-14-6-5-11(10-16(14)23-17(24)7-8-18(23)25)9-15-12-3-1-2-4-13(12)19(26)22-21-15/h1-8,10,24-25H,9H2,(H,22,26)
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n/an/a 5n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)

Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50165497
PNG
(3-[2-Fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylme...)
Show SMILES Oc1c2Cc2c(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F |(1.35,.12,;2.5,-.91,;4,-.58,;5.54,-.58,;4.77,-1.92,;3.74,-3.06,;3.97,-4.57,;2.34,-2.43,;1.01,-3.22,;-.32,-2.45,;-1.66,-3.22,;-2.99,-2.45,;-2.99,-.91,;-1.65,-.14,;-1.65,1.4,;-2.99,2.17,;-2.99,3.71,;-4.32,1.4,;-5.65,2.17,;-6.99,1.4,;-6.99,-.14,;-5.65,-.91,;-4.32,-.14,;-1.66,-4.77,;-.33,-5.54,;1.01,-4.77,;2.36,-5.54,)|
Show InChI InChI=1S/C20H14FN3O3/c21-15-6-5-10(8-17(15)24-19(26)13-9-14(13)20(24)27)7-16-11-3-1-2-4-12(11)18(25)23-22-16/h1-6,8,26-27H,7,9H2,(H,23,25)
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n/an/a 5n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)

Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177440
PNG
(4-(3-(1-cyclohexyl-1,4-diazepane-4-carbonyl)-4-flu...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCN(CC1)C1CCCCC1
Show InChI InChI=1S/C27H31FN4O2/c28-24-12-11-19(18-25-21-9-4-5-10-22(21)26(33)30-29-25)17-23(24)27(34)32-14-6-13-31(15-16-32)20-7-2-1-3-8-20/h4-5,9-12,17,20H,1-3,6-8,13-16,18H2,(H,30,33)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177446
PNG
(4-(3-(1-(cyclopropylmethyl)-1,4-diazepane-4-carbon...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCN(CC2CC2)CC1
Show InChI InChI=1S/C25H27FN4O2/c26-22-9-8-18(15-23-19-4-1-2-5-20(19)24(31)28-27-23)14-21(22)25(32)30-11-3-10-29(12-13-30)16-17-6-7-17/h1-2,4-5,8-9,14,17H,3,6-7,10-13,15-16H2,(H,28,31)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177458
PNG
(4-(4-fluoro-3-(1-propyl-1,4-diazepane-4-carbonyl)b...)
Show SMILES CCCN1CCCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H27FN4O2/c1-2-10-28-11-5-12-29(14-13-28)24(31)20-15-17(8-9-21(20)25)16-22-18-6-3-4-7-19(18)23(30)27-26-22/h3-4,6-9,15H,2,5,10-14,16H2,1H3,(H,27,30)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27551
PNG
(4-[(4-fluoro-3-{[4-(morpholin-4-ylcarbonyl)piperaz...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C25H26FN5O4/c26-21-6-5-17(16-22-18-3-1-2-4-19(18)23(32)28-27-22)15-20(21)24(33)29-7-9-30(10-8-29)25(34)31-11-13-35-14-12-31/h1-6,15H,7-14,16H2,(H,28,32)
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n/an/a 6n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27555
PNG
(4-({3-[(4-benzoylpiperazin-1-yl)carbonyl]-4-fluoro...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)c1ccccc1
Show InChI InChI=1S/C27H23FN4O3/c28-23-11-10-18(17-24-20-8-4-5-9-21(20)25(33)30-29-24)16-22(23)27(35)32-14-12-31(13-15-32)26(34)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,30,33)
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n/an/a 6n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27560
PNG
(4-({3-[(4-ethylpiperazin-1-yl)carbonyl]-4-fluoroph...)
Show SMILES CCN1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C22H23FN4O2/c1-2-26-9-11-27(12-10-26)22(29)18-13-15(7-8-19(18)23)14-20-16-5-3-4-6-17(16)21(28)25-24-20/h3-8,13H,2,9-12,14H2,1H3,(H,25,28)
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n/an/a 6n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27561
PNG
(4-({4-fluoro-3-[(4-propylpiperazin-1-yl)carbonyl]p...)
Show SMILES CCCN1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C23H25FN4O2/c1-2-9-27-10-12-28(13-11-27)23(30)19-14-16(7-8-20(19)24)15-21-17-5-3-4-6-18(17)22(29)26-25-21/h3-8,14H,2,9-13,15H2,1H3,(H,26,29)
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n/an/a 6n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27564
PNG
(4-({3-[(4-acetylpiperazin-1-yl)carbonyl]-4-fluorop...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C22H21FN4O3/c1-14(28)26-8-10-27(11-9-26)22(30)18-12-15(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(29)25-24-20/h2-7,12H,8-11,13H2,1H3,(H,25,29)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177441
PNG
(4-(3-(1-cyclohexyl-1,4-diazepane-4-carbonyl)benzyl...)
Show SMILES O=C(N1CCCN(CC1)C1CCCCC1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C27H32N4O2/c32-26-24-13-5-4-12-23(24)25(28-29-26)19-20-8-6-9-21(18-20)27(33)31-15-7-14-30(16-17-31)22-10-2-1-3-11-22/h4-6,8-9,12-13,18,22H,1-3,7,10-11,14-17,19H2,(H,29,32)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177453
PNG
(4-{3-[4-(biphenyl-4-sulfonyl)-[1,4]diazepane-1-car...)
Show SMILES O=C(N1CCCN(CC1)S(=O)(=O)c1ccc(cc1)-c1ccccc1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C33H30N4O4S/c38-32-30-13-5-4-12-29(30)31(34-35-32)23-24-8-6-11-27(22-24)33(39)36-18-7-19-37(21-20-36)42(40,41)28-16-14-26(15-17-28)25-9-2-1-3-10-25/h1-6,8-17,22H,7,18-21,23H2,(H,35,38)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50165498
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Oc1cc(c(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)-c1ccccc1 |(14.66,-43.53,;15.81,-44.55,;17.31,-44.22,;18.09,-45.55,;17.07,-46.7,;17.4,-48.2,;15.67,-46.09,;14.34,-46.87,;13,-46.11,;11.68,-46.89,;10.34,-46.12,;10.34,-44.58,;11.68,-43.8,;11.67,-42.26,;10.32,-41.48,;10.31,-39.94,;8.99,-42.27,;7.65,-41.51,;6.33,-42.28,;6.33,-43.82,;7.66,-44.59,;9,-43.82,;11.68,-48.42,;13.01,-49.19,;14.35,-48.41,;15.68,-49.18,;19.63,-45.56,;20.38,-46.9,;21.92,-46.92,;22.71,-45.59,;21.94,-44.24,;20.41,-44.23,)|
Show InChI InChI=1S/C25H18FN3O3/c26-20-11-10-15(12-21-17-8-4-5-9-18(17)24(31)28-27-21)13-22(20)29-23(30)14-19(25(29)32)16-6-2-1-3-7-16/h1-11,13-14,30,32H,12H2,(H,28,31)
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n/an/a 6.80n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)

Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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n/an/a 7n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27535
PNG
(4-[(4-fluoro-3-{[4-(2-hydroxyethyl)-1,4-diazepan-1...)
Show SMILES OCCN1CCCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C23H25FN4O3/c24-20-7-6-16(15-21-17-4-1-2-5-18(17)22(30)26-25-21)14-19(20)23(31)28-9-3-8-27(10-11-28)12-13-29/h1-2,4-7,14,29H,3,8-13,15H2,(H,26,30)
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n/an/a 7n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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n/an/a 7n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177462
PNG
(4-(3-(1-ethyl-1,4-diazepane-4-carbonyl)-4-fluorobe...)
Show SMILES CCN1CCCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C23H25FN4O2/c1-2-27-10-5-11-28(13-12-27)23(30)19-14-16(8-9-20(19)24)15-21-17-6-3-4-7-18(17)22(29)26-25-21/h3-4,6-9,14H,2,5,10-13,15H2,1H3,(H,26,29)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27661
PNG
(4-({3-[(4-cyclopentanecarbonylpiperazin-1-yl)carbo...)
Show SMILES O=C(C1CCCC1)N1CCN(CC1)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C26H28N4O3/c31-24-22-11-4-3-10-21(22)23(27-28-24)17-18-6-5-9-20(16-18)26(33)30-14-12-29(13-15-30)25(32)19-7-1-2-8-19/h3-6,9-11,16,19H,1-2,7-8,12-15,17H2,(H,28,31)
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n/an/a 8n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

Bioorg Med Chem Lett 18: 3942-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.025
BindingDB Entry DOI: 10.7270/Q2FF3QPX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27539
PNG
(4-[(4-fluoro-3-{[4-(morpholin-4-ylcarbonyl)-1,4-di...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C26H28FN5O4/c27-22-7-6-18(17-23-19-4-1-2-5-20(19)24(33)29-28-23)16-21(22)25(34)30-8-3-9-31(11-10-30)26(35)32-12-14-36-15-13-32/h1-2,4-7,16H,3,8-15,17H2,(H,29,33)
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n/an/a 8n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27549
PNG
(4-[(3-{[4-(ethanesulfonyl)piperazin-1-yl]carbonyl}...)
Show SMILES CCS(=O)(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C22H23FN4O4S/c1-2-32(30,31)27-11-9-26(10-12-27)22(29)18-13-15(7-8-19(18)23)14-20-16-5-3-4-6-17(16)21(28)25-24-20/h3-8,13H,2,9-12,14H2,1H3,(H,25,28)
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n/an/a 8n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27550
PNG
(4-[(3-{[4-(morpholin-4-ylcarbonyl)piperazin-1-yl]c...)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C25H27N5O4/c31-23-21-7-2-1-6-20(21)22(26-27-23)17-18-4-3-5-19(16-18)24(32)28-8-10-29(11-9-28)25(33)30-12-14-34-15-13-30/h1-7,16H,8-15,17H2,(H,27,31)
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n/an/a 8n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...

J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177445
PNG
(4-((3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)p...)
Show SMILES O=C(N1CCc2ccccc2C1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C25H21N3O2/c29-24-22-11-4-3-10-21(22)23(26-27-24)15-17-6-5-9-19(14-17)25(30)28-13-12-18-7-1-2-8-20(18)16-28/h1-11,14H,12-13,15-16H2,(H,27,29)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177447
PNG
(4-(3-(4-(4-methylpiperidine-1-carbonyl)piperidine-...)
Show SMILES CC1CCN(CC1)C(=O)C1CCN(CC1)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C28H32N4O3/c1-19-9-13-31(14-10-19)27(34)21-11-15-32(16-12-21)28(35)22-6-4-5-20(17-22)18-25-23-7-2-3-8-24(23)26(33)30-29-25/h2-8,17,19,21H,9-16,18H2,1H3,(H,30,33)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177450
PNG
(4-(3-(1-(3-(trifluoromethyl)phenylsulfonyl)-1,4-di...)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1CCCN(CC1)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C28H25F3N4O4S/c29-28(30,31)21-8-4-9-22(18-21)40(38,39)35-13-5-12-34(14-15-35)27(37)20-7-3-6-19(16-20)17-25-23-10-1-2-11-24(23)26(36)33-32-25/h1-4,6-11,16,18H,5,12-15,17H2,(H,33,36)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177457
PNG
(4-(3-(1-(3-(3-methoxyphenyl)propanoyl)-1,4-diazepa...)
Show SMILES COc1cccc(CCC(=O)N2CCCN(CC2)C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)c1
Show InChI InChI=1S/C31H32N4O4/c1-39-25-10-5-7-22(20-25)13-14-29(36)34-15-6-16-35(18-17-34)31(38)24-9-4-8-23(19-24)21-28-26-11-2-3-12-27(26)30(37)33-32-28/h2-5,7-12,19-20H,6,13-18,21H2,1H3,(H,33,37)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177460
PNG
(CHEMBL204862 | N-(4-methoxyphenyl)-4-(3-((4-oxo-3,...)
Show SMILES COc1ccc(NC(=O)N2CCCN(CC2)C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)cc1
Show InChI InChI=1S/C29H29N5O4/c1-38-23-12-10-22(11-13-23)30-29(37)34-15-5-14-33(16-17-34)28(36)21-7-4-6-20(18-21)19-26-24-8-2-3-9-25(24)27(35)32-31-26/h2-4,6-13,18H,5,14-17,19H2,1H3,(H,30,37)(H,32,35)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177463
PNG
(1-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)ben...)
Show SMILES O=C(NCCc1cccs1)C1CCN(CC1)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C28H28N4O3S/c33-26(29-13-10-22-7-4-16-36-22)20-11-14-32(15-12-20)28(35)21-6-3-5-19(17-21)18-25-23-8-1-2-9-24(23)27(34)31-30-25/h1-9,16-17,20H,10-15,18H2,(H,29,33)(H,31,34)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177444
PNG
(4-(3-(1,4-diazepane-1-carbonyl)benzyl)phthalazin-1...)
Show SMILES O=C(N1CCCNCC1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C21H22N4O2/c26-20-18-8-2-1-7-17(18)19(23-24-20)14-15-5-3-6-16(13-15)21(27)25-11-4-9-22-10-12-25/h1-3,5-8,13,22H,4,9-12,14H2,(H,24,26)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177452
PNG
(4-(3-(1-(2-chloro-6-methoxyisonicotinoyl)-1,4-diaz...)
Show SMILES COc1cc(cc(Cl)n1)C(=O)N1CCCN(CC1)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C28H26ClN5O4/c1-38-25-17-20(16-24(29)30-25)28(37)34-11-5-10-33(12-13-34)27(36)19-7-4-6-18(14-19)15-23-21-8-2-3-9-22(21)26(35)32-31-23/h2-4,6-9,14,16-17H,5,10-13,15H2,1H3,(H,32,35)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177465
PNG
(CHEMBL201981 | N-methyl-N-(2-methylbutyl)-1-(3-((4...)
Show SMILES CCC(C)CN(C)C(=O)C1CCN(CC1)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C28H34N4O3/c1-4-19(2)18-31(3)27(34)21-12-14-32(15-13-21)28(35)22-9-7-8-20(16-22)17-25-23-10-5-6-11-24(23)26(33)30-29-25/h5-11,16,19,21H,4,12-15,17-18H2,1-3H3,(H,30,33)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177466
PNG
(CHEMBL203765 | N-benzyl-N-methyl-1-(3-((4-oxo-3,4-...)
Show SMILES CN(Cc1ccccc1)C(=O)C1CCN(CC1)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C30H30N4O3/c1-33(20-21-8-3-2-4-9-21)29(36)23-14-16-34(17-15-23)30(37)24-11-7-10-22(18-24)19-27-25-12-5-6-13-26(25)28(35)32-31-27/h2-13,18,23H,14-17,19-20H2,1H3,(H,32,35)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177461
PNG
(4-(4-fluoro-3-(1-methyl-1,4-diazepane-4-carbonyl)b...)
Show SMILES CN1CCCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C22H23FN4O2/c1-26-9-4-10-27(12-11-26)22(29)18-13-15(7-8-19(18)23)14-20-16-5-2-3-6-17(16)21(28)25-24-20/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,25,28)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1

Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
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