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Compile Data Set for Download or QSAR

Found 493 hits with Last Name = 'menear' and Initial = 'ka'   
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
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM12915
PNG
(2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |...)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
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 6.00E+3n/an/an/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Competitive inhibition of DNA-PK (unknown origin) in the presence of ATP

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50319926
PNG
(2-(4-ethylpiperazin-1-yl)-N-(4-(2-morpholino-4-oxo...)
Show SMILES CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1
Show InChI InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)
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n/an/a<0.100n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of PI-3K delta (unknown origin)

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50348452
PNG
(AZD-8055 | CHEMBL1801204 | US9102670, 1a)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged mTOR (1362 to 2549) (unknown origin) expressed in HEK293 cells

Bioorg Med Chem Lett 23: 1212-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.019
BindingDB Entry DOI: 10.7270/Q2N29Z97
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))		BDBM50319926
PNG
(2-(4-ethylpiperazin-1-yl)-N-(4-(2-morpholino-4-oxo...)
Show SMILES CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1
Show InChI InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)
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n/an/a 0.5n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of PI-3K beta (unknown origin)

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
More data for this
Ligand-Target Pair
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)
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439892
PNG
(CHEMBL2420289)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccc(OCCNc2cccnc2)c2c3ccccc3sc12)N1CCOCC1
Show InChI InChI=1S/C32H27N3O4S/c36-26-19-29(35-14-17-37-18-15-35)39-31-22(7-3-8-24(26)31)23-10-11-27(38-16-13-34-21-5-4-12-33-20-21)30-25-6-1-2-9-28(25)40-32(23)30/h1-12,19-20,34H,13-18H2
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n/an/a 2n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
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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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
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439946
PNG
(CHEMBL2420287)
Show SMILES CC(=O)N1CCN(CCOc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1
Show InChI InChI=1S/C33H33N3O5S/c1-22(37)35-13-11-34(12-14-35)15-20-40-28-10-9-24(33-31(28)26-5-2-3-8-29(26)42-33)23-6-4-7-25-27(38)21-30(41-32(23)25)36-16-18-39-19-17-36/h2-10,21H,11-20H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
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))		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
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439893
PNG
(CHEMBL2420254)
Show SMILES COC(=O)[C@H](CO)NCCOc1ccc(-c2cccc3c2oc(cc3=O)N2CCOCC2)c2sc3ccccc3c12 |r|
Show InChI InChI=1S/C31H30N2O7S/c1-37-31(36)23(18-34)32-11-14-39-25-10-9-20(30-28(25)22-5-2-3-8-26(22)41-30)19-6-4-7-21-24(35)17-27(40-29(19)21)33-12-15-38-16-13-33/h2-10,17,23,32,34H,11-16,18H2,1H3/t23-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
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))		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
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50310989
PNG
((5-(2-((2R,6S)-2,6-dimethylmorpholino)-4-morpholin...)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1 |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+
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n/an/a 2.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged mTOR (1362 to 2549) (unknown origin) expressed in HEK293 cells

Bioorg Med Chem Lett 23: 1212-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.019
BindingDB Entry DOI: 10.7270/Q2N29Z97
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged mTOR (1362 to 2549) (unknown origin) expressed in HEK293 cells

Bioorg Med Chem Lett 23: 1212-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.019
BindingDB Entry DOI: 10.7270/Q2N29Z97
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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n/an/a 3n/an/an/an/an/an/a



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
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439957
PNG
(CHEMBL2420255)
Show SMILES CN(CCOc1ccc(-c2cccc3c2oc(cc3=O)N2CCOCC2)c2sc3ccccc3c12)CC(N)=O
Show InChI InChI=1S/C30H29N3O5S/c1-32(18-26(31)35)11-16-37-24-10-9-20(30-28(24)22-5-2-3-8-25(22)39-30)19-6-4-7-21-23(34)17-27(38-29(19)21)33-12-14-36-15-13-33/h2-10,17H,11-16,18H2,1H3,(H2,31,35)
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n/an/a 3n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439880
PNG
(CHEMBL2420253)
Show SMILES CC(C)N1CCN(CCOc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1
Show InChI InChI=1S/C34H37N3O4S/c1-23(2)36-14-12-35(13-15-36)16-21-40-29-11-10-25(34-32(29)27-6-3-4-9-30(27)42-34)24-7-5-8-26-28(38)22-31(41-33(24)26)37-17-19-39-20-18-37/h3-11,22-23H,12-21H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
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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n/an/a 3n/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))		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
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439870
PNG
(CHEMBL2420439)
Show SMILES C[C@H]1CN(CC(=O)Nc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)C[C@@H](C)O1 |r|
Show InChI InChI=1S/C33H33N3O5S/c1-20-17-35(18-21(2)40-20)19-29(38)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(37)16-30(41-32(22)24)36-12-14-39-15-13-36/h3-11,16,20-21H,12-15,17-19H2,1-2H3,(H,34,38)/t20-,21+
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n/an/a 4n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50319926
PNG
(2-(4-ethylpiperazin-1-yl)-N-(4-(2-morpholino-4-oxo...)
Show SMILES CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1
Show InChI InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)
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n/an/a 4n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of PI-3K alpha (unknown origin)

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
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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n/an/a 4n/an/an/an/an/an/a



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))		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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n/an/a 5n/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))		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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n/an/a 5n/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))		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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n/an/a 5n/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))		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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n/an/a 5n/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
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50319926
PNG
(2-(4-ethylpiperazin-1-yl)-N-(4-(2-morpholino-4-oxo...)
Show SMILES CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1
Show InChI InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)
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n/an/a 5n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50319926
PNG
(2-(4-ethylpiperazin-1-yl)-N-(4-(2-morpholino-4-oxo...)
Show SMILES CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1
Show InChI InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)
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n/an/a 5n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of DNA-PK

Bioorg Med Chem Lett 21: 966-70 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.047
BindingDB Entry DOI: 10.7270/Q2G73F0W
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439947
PNG
(CHEMBL2420310)
Show SMILES OCCN1CCN(CC(=O)Nc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1
Show InChI InChI=1S/C33H34N4O5S/c38-17-14-35-10-12-36(13-11-35)21-29(40)34-26-9-8-23(33-31(26)25-4-1-2-7-28(25)43-33)22-5-3-6-24-27(39)20-30(42-32(22)24)37-15-18-41-19-16-37/h1-9,20,38H,10-19,21H2,(H,34,40)
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n/an/a 5n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
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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n/an/a 5n/an/an/an/an/an/a



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)
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439862
PNG
(CHEMBL2420444)
Show SMILES CC(=O)N1CCN(CC(=O)Nc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1
Show InChI InChI=1S/C33H32N4O5S/c1-21(38)36-13-11-35(12-14-36)20-29(40)34-26-10-9-23(33-31(26)25-5-2-3-8-28(25)43-33)22-6-4-7-24-27(39)19-30(42-32(22)24)37-15-17-41-18-16-37/h2-10,19H,11-18,20H2,1H3,(H,34,40)
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n/an/a 5n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439863
PNG
(CHEMBL2420285)
Show SMILES CN(C)CCN(C)CCOc1ccc(-c2cccc3c2oc(cc3=O)N2CCOCC2)c2sc3ccccc3c12
Show InChI InChI=1S/C32H35N3O4S/c1-33(2)13-14-34(3)15-20-38-27-12-11-23(32-30(27)25-7-4-5-10-28(25)40-32)22-8-6-9-24-26(36)21-29(39-31(22)24)35-16-18-37-19-17-35/h4-12,21H,13-20H2,1-3H3
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n/an/a 5n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
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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n/an/a 5n/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))		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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n/an/a 5n/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))		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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n/an/a 5n/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))		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))		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))		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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n/an/a 5n/an/an/an/an/an/a



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
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439941
PNG
(CHEMBL2420445)
Show SMILES COCCN1CCN(CC(=O)Nc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1
Show InChI InChI=1S/C34H36N4O5S/c1-41-18-15-36-11-13-37(14-12-36)22-30(40)35-27-10-9-24(34-32(27)26-5-2-3-8-29(26)44-34)23-6-4-7-25-28(39)21-31(43-33(23)25)38-16-19-42-20-17-38/h2-10,21H,11-20,22H2,1H3,(H,35,40)
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n/an/a 6n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439937
PNG
(CHEMBL2420426)
Show SMILES OCCN(CCO)CC(=O)Nc1ccc(-c2cccc3c2oc(cc3=O)N2CCOCC2)c2sc3ccccc3c12
Show InChI InChI=1S/C31H31N3O6S/c35-14-10-33(11-15-36)19-27(38)32-24-9-8-21(31-29(24)23-4-1-2-7-26(23)41-31)20-5-3-6-22-25(37)18-28(40-30(20)22)34-12-16-39-17-13-34/h1-9,18,35-36H,10-17,19H2,(H,32,38)
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n/an/a 6n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
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))		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))		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))		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
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439938
PNG
(CHEMBL2420295)
Show SMILES O=C(CCNCCN1CCOCC1)Nc1ccc(-c2cccc3c2oc(cc3=O)N2CCOCC2)c2sc3ccccc3c12
Show InChI InChI=1S/C34H36N4O5S/c39-28-22-31(38-16-20-42-21-17-38)43-33-23(5-3-6-25(28)33)24-8-9-27(32-26-4-1-2-7-29(26)44-34(24)32)36-30(40)10-11-35-12-13-37-14-18-41-19-15-37/h1-9,22,35H,10-21H2,(H,36,40)
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n/an/a 6n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
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
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50439939
PNG
(CHEMBL2420301)
Show SMILES O=C(CCNCCN1CCNC1=O)Nc1ccc(-c2cccc3c2oc(cc3=O)N2CCOCC2)c2sc3ccccc3c12
Show InChI InChI=1S/C33H33N5O5S/c39-26-20-29(37-16-18-42-19-17-37)43-31-21(5-3-6-23(26)31)22-8-9-25(30-24-4-1-2-7-27(24)44-32(22)30)36-28(40)10-11-34-12-14-38-15-13-35-33(38)41/h1-9,20,34H,10-19H2,(H,35,41)(H,36,40)
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Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay

J Med Chem 56: 6386-401 (2013)


Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD
More data for this
Ligand-Target Pair
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