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Articleid 6094

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
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))		BDBM225297
PNG
(2-((8-Methyl-2-morpholino-4-oxo-4H-benzo[e][1,3]ox...)
Show SMILES Cc1c(OCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc2c1oc(nc2=O)N1CCOCC1
Show InChI InChI=1S/C26H25N5O7S/c1-17-21(10-9-20-24(17)38-26(29-25(20)33)31-12-14-36-15-13-31)37-16-23(32)28-18-5-7-19(8-6-18)39(34,35)30-22-4-2-3-11-27-22/h2-11H,12-16H2,1H3,(H,27,30)(H,28,32)
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n/an/a 250n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225306
PNG
(N-(4-hydroxybenzyl)-2-((8-methyl-2-morpholino-4-ox...)
Show SMILES Cc1c(OCC(=O)NCc2ccc(O)cc2)ccc2c1oc(nc2=O)N1CCOCC1
Show InChI InChI=1S/C22H23N3O6/c1-14-18(30-13-19(27)23-12-15-2-4-16(26)5-3-15)7-6-17-20(14)31-22(24-21(17)28)25-8-10-29-11-9-25/h2-7,26H,8-13H2,1H3,(H,23,27)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225298
PNG
(2-((8-Methyl-2-morpholino-4-oxo-4H-benzo[e][1,3]ox...)
Show SMILES Cc1c(OCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2nccs2)ccc2c1oc(nc2=O)N1CCOCC1
Show InChI InChI=1S/C24H23N5O7S2/c1-15-19(7-6-18-21(15)36-24(27-22(18)31)29-9-11-34-12-10-29)35-14-20(30)26-16-2-4-17(5-3-16)38(32,33)28-23-25-8-13-37-23/h2-8,13H,9-12,14H2,1H3,(H,25,28)(H,26,30)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225305
PNG
(N-(4-fluorobenzyl)-2-((8-methyl-2-morpholino-4-oxo...)
Show SMILES Cc1c(OCC(=O)NCc2ccc(F)cc2)ccc2c1oc(nc2=O)N1CCOCC1
Show InChI InChI=1S/C22H22FN3O5/c1-14-18(30-13-19(27)24-12-15-2-4-16(23)5-3-15)7-6-17-20(14)31-22(25-21(17)28)26-8-10-29-11-9-26/h2-7H,8-13H2,1H3,(H,24,27)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225300
PNG
(N-(4-(N-(3,4-dimethylisoxazol-5-yl)sulfamoyl)pheny...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4c(oc(nc4=O)N4CCOCC4)c3C)cc2)c1C
Show InChI InChI=1S/C26H27N5O8S/c1-15-17(3)29-39-25(15)30-40(34,35)19-6-4-18(5-7-19)27-22(32)14-37-21-9-8-20-23(16(21)2)38-26(28-24(20)33)31-10-12-36-13-11-31/h4-9,30H,10-14H2,1-3H3,(H,27,32)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225304
PNG
(N-(4-chlorobenzyl)-2-((8-methyl-2-morpholino-4-oxo...)
Show SMILES Cc1c(OCC(=O)NCc2ccc(Cl)cc2)ccc2c1oc(nc2=O)N1CCOCC1
Show InChI InChI=1S/C22H22ClN3O5/c1-14-18(30-13-19(27)24-12-15-2-4-16(23)5-3-15)7-6-17-20(14)31-22(25-21(17)28)26-8-10-29-11-9-26/h2-7H,8-13H2,1H3,(H,24,27)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225302
PNG
(N-(4-methoxybenzyl)-2-((8-methyl-2-morpholino-4-ox...)
Show SMILES COc1ccc(CNC(=O)COc2ccc3c(oc(nc3=O)N3CCOCC3)c2C)cc1
Show InChI InChI=1S/C23H25N3O6/c1-15-19(31-14-20(27)24-13-16-3-5-17(29-2)6-4-16)8-7-18-21(15)32-23(25-22(18)28)26-9-11-30-12-10-26/h3-8H,9-14H2,1-2H3,(H,24,27)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225303
PNG
(2-((8-Methyl-2-morpholino-4-oxo-4H-benzo[e][1,3]ox...)
Show SMILES Cc1ccc(CNC(=O)COc2ccc3c(oc(nc3=O)N3CCOCC3)c2C)cc1
Show InChI InChI=1S/C23H25N3O5/c1-15-3-5-17(6-4-15)13-24-20(27)14-30-19-8-7-18-21(16(19)2)31-23(25-22(18)28)26-9-11-29-12-10-26/h3-8H,9-14H2,1-2H3,(H,24,27)
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Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225299
PNG
(N-(4-(N-carbamimidoylsulfamoyl)phenyl)-2-((8-methy...)
Show SMILES Cc1c(OCC(=O)Nc2ccc(cc2)S(=O)(=O)NC(N)=N)ccc2c1oc(nc2=O)N1CCOCC1
Show InChI InChI=1S/C22H24N6O7S/c1-13-17(7-6-16-19(13)35-22(26-20(16)30)28-8-10-33-11-9-28)34-12-18(29)25-14-2-4-15(5-3-14)36(31,32)27-21(23)24/h2-7H,8-12H2,1H3,(H,25,29)(H4,23,24,27)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225296
PNG
(N-(4-(N-acetylsulfamoyl)phenyl)-2-((8-methyl-2-mor...)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc3c(oc(nc3=O)N3CCOCC3)c2C)cc1
Show InChI InChI=1S/C23H24N4O8S/c1-14-19(8-7-18-21(14)35-23(25-22(18)30)27-9-11-33-12-10-27)34-13-20(29)24-16-3-5-17(6-4-16)36(31,32)26-15(2)28/h3-8H,9-13H2,1-2H3,(H,24,29)(H,26,28)
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n/an/a 3.50E+4n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225309
PNG
((2-((8-Methyl-2-morpholino-4-oxo-4H-benzo[e][1,3]o...)
Show SMILES Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(O)=O)ccc2c1oc(nc2=O)N1CCOCC1 |r|
Show InChI InChI=1S/C24H25N3O7/c1-15-19(33-14-20(28)25-18(23(30)31)13-16-5-3-2-4-6-16)8-7-17-21(15)34-24(26-22(17)29)27-9-11-32-12-10-27/h2-8,18H,9-14H2,1H3,(H,25,28)(H,30,31)/t18-/m0/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225295
PNG
(2-((8-Methyl-2-morpholino-4-oxo-4H-benzo[e][1,3]ox...)
Show SMILES Cc1c(OCC(=O)Nc2ccc(cc2)S(N)(=O)=O)ccc2c1oc(nc2=O)N1CCOCC1
Show InChI InChI=1S/C21H22N4O7S/c1-13-17(31-12-18(26)23-14-2-4-15(5-3-14)33(22,28)29)7-6-16-19(13)32-21(24-20(16)27)25-8-10-30-11-9-25/h2-7H,8-12H2,1H3,(H,23,26)(H2,22,28,29)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225308
PNG
(3-Methyl-2-(2-((8-methyl-2-morpholino-4-oxo-4H-ben...)
Show SMILES CCC(C)C(NC(=O)COc1ccc2c(oc(nc2=O)N2CCOCC2)c1C)C(O)=O
Show InChI InChI=1S/C21H27N3O7/c1-4-12(2)17(20(27)28)22-16(25)11-30-15-6-5-14-18(13(15)3)31-21(23-19(14)26)24-7-9-29-10-8-24/h5-6,12,17H,4,7-11H2,1-3H3,(H,22,25)(H,27,28)
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n/an/a 8.00E+4n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225301
PNG
(N-benzyl-2-((8-methyl-2-morpholino-4-oxo-4H-benzo[...)
Show SMILES Cc1c(OCC(=O)NCc2ccccc2)ccc2c1oc(nc2=O)N1CCOCC1
Show InChI InChI=1S/C22H23N3O5/c1-15-18(29-14-19(26)23-13-16-5-3-2-4-6-16)8-7-17-20(15)30-22(24-21(17)27)25-9-11-28-12-10-25/h2-8H,9-14H2,1H3,(H,23,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM225307
PNG
((2-((8-Methyl-2-morpholino-4-oxo-4H-benzo[e][1,3]o...)
Show SMILES C[C@H](NC(=O)COc1ccc2c(oc(nc2=O)N2CCOCC2)c1C)C(O)=O |r|
Show InChI InChI=1S/C18H21N3O7/c1-10-13(27-9-14(22)19-11(2)17(24)25)4-3-12-15(10)28-18(20-16(12)23)21-5-7-26-8-6-21/h3-4,11H,5-9H2,1-2H3,(H,19,22)(H,24,25)/t11-/m0/s1
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Taibah University



Assay Description
The assays of DNA-PK were performed by Reaction Biology Corporation, One Great Valley Parkway, Suite 2 Malvern, PA 19355 USA. All Compounds were diss...

Bioorg Chem 72: 234-247 (2017)


BindingDB Entry DOI: 10.7270/Q2930S2V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%