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PubMed code 16997559

Compile data set for download or QSAR
Found 29 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
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27450
PNG
(5-[5-(3-hydroxypropoxy)-6-methoxy-1H-1,3-benzodiaz...)
Show SMILES COc1cc2n(cnc2cc1OCCCO)-c1cc(OCc2ccccc2C(F)(F)F)c(s1)C#N
Show InChI InChI=1S/C24H20F3N3O4S/c1-32-19-10-18-17(9-20(19)33-8-4-7-31)29-14-30(18)23-11-21(22(12-28)35-23)34-13-15-5-2-3-6-16(15)24(25,26)27/h2-3,5-6,9-11,14,31H,4,7-8,13H2,1H3
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PubMed
n/an/a 25n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27452
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(2-me...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C22H19N3O5S2/c1-28-17-8-15-16(9-18(17)29-2)25(13-24-15)22-10-19(20(11-23)31-22)30-12-14-6-4-5-7-21(14)32(3,26)27/h4-10,13H,12H2,1-3H3
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n/an/a 40n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27449
PNG
(5-{6-methoxy-5-[2-(morpholin-4-yl)ethoxy]-1H-1,3-b...)
Show SMILES COc1cc2n(cnc2cc1OCCN1CCOCC1)-c1cc(OCc2ccccc2C(F)(F)F)c(s1)C#N
Show InChI InChI=1S/C27H25F3N4O4S/c1-35-22-13-21-20(12-23(22)37-11-8-33-6-9-36-10-7-33)32-17-34(21)26-14-24(25(15-31)39-26)38-16-18-4-2-3-5-19(18)27(28,29)30/h2-5,12-14,17H,6-11,16H2,1H3
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n/an/a 50n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM27444
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(4-me...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccc(cc4)S(C)(=O)=O)c(s3)C(N)=O)c2cc1OC
Show InChI InChI=1S/C22H21N3O6S2/c1-29-17-8-15-16(9-18(17)30-2)25(12-24-15)20-10-19(21(32-20)22(23)26)31-11-13-4-6-14(7-5-13)33(3,27)28/h4-10,12H,11H2,1-3H3,(H2,23,26)
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n/an/a 126n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK1 and biotinylated peptide substrate in the presence ATP/[gamma-33P]AT...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM27443
PNG
(5-(1H-1,3-benzodiazol-1-yl)-3-[(4-methylphenyl)met...)
Show SMILES Cc1ccc(COc2cc(sc2C(N)=O)-n2cnc3ccccc23)cc1
Show InChI InChI=1S/C20H17N3O2S/c1-13-6-8-14(9-7-13)11-25-17-10-18(26-19(17)20(21)24)23-12-22-15-4-2-3-5-16(15)23/h2-10,12H,11H2,1H3,(H2,21,24)
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n/an/a 126n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK1 and biotinylated peptide substrate in the presence ATP/[gamma-33P]AT...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM27446
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-(oxola...)
Show SMILES COc1cc2ncn(-c3cc(OCC4CCCO4)c(s3)C(N)=O)c2cc1OC
Show InChI InChI=1S/C19H21N3O5S/c1-24-14-6-12-13(7-15(14)25-2)22(10-21-12)17-8-16(18(28-17)19(20)23)27-9-11-4-3-5-26-11/h6-8,10-11H,3-5,9H2,1-2H3,(H2,20,23)
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n/an/a 251n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK1 and biotinylated peptide substrate in the presence ATP/[gamma-33P]AT...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27448
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(t...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C22H16F3N3O3S/c1-29-17-7-15-16(8-18(17)30-2)28(12-27-15)21-9-19(20(10-26)32-21)31-11-13-5-3-4-6-14(13)22(23,24)25/h3-9,12H,11H2,1-2H3
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n/an/a 251n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM27445
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(4-me...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccc(cc4)S(C)(=O)=O)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C22H19N3O5S2/c1-28-18-8-16-17(9-19(18)29-2)25(13-24-16)22-10-20(21(11-23)31-22)30-12-14-4-6-15(7-5-14)32(3,26)27/h4-10,13H,12H2,1-3H3
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n/an/a 631n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK1 and biotinylated peptide substrate in the presence ATP/[gamma-33P]AT...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM27452
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(2-me...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C22H19N3O5S2/c1-28-17-8-15-16(9-18(17)29-2)25(13-24-15)22-10-19(20(11-23)31-22)30-12-14-6-4-5-7-21(14)32(3,26)27/h4-10,13H,12H2,1-3H3
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n/an/a 794n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK1 and biotinylated peptide substrate in the presence ATP/[gamma-33P]AT...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27447
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-(oxola...)
Show SMILES COc1cc2ncn(-c3cc(OCC4CCCO4)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C19H19N3O4S/c1-23-15-6-13-14(7-16(15)24-2)22(11-21-13)19-8-17(18(9-20)27-19)26-10-12-4-3-5-25-12/h6-8,11-12H,3-5,10H2,1-2H3
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n/an/a 794n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27456
PNG
(5-(1H-1,3-benzodiazol-1-yl)-3-(benzyloxy)thiophene...)
Show SMILES N#Cc1sc(cc1OCc1ccccc1)-n1cnc2ccccc12
Show InChI InChI=1S/C19H13N3OS/c20-11-18-17(23-12-14-6-2-1-3-7-14)10-19(24-18)22-13-21-15-8-4-5-9-16(15)22/h1-10,13H,12H2
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n/an/a 1.00E+3n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27453
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[2-(mo...)
Show SMILES COc1cc2ncn(-c3cc(OCCN4CCOCC4)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C20H22N4O4S/c1-25-16-9-14-15(10-17(16)26-2)24(13-22-14)20-11-18(19(12-21)29-20)28-8-5-23-3-6-27-7-4-23/h9-11,13H,3-8H2,1-2H3
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n/an/a 1.59E+3n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27459
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy...)
Show SMILES COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C22H18ClN3O3S/c1-13(14-6-4-5-7-15(14)23)29-20-10-22(30-21(20)11-24)26-12-25-16-8-18(27-2)19(28-3)9-17(16)26/h4-10,12-13H,1-3H3/t13-/m1/s1
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n/an/a 1.59E+3n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27454
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-hydrox...)
Show SMILES COc1cc2ncn(-c3cc(O)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C14H11N3O3S/c1-19-11-3-8-9(4-12(11)20-2)17(7-16-8)14-5-10(18)13(6-15)21-14/h3-5,7,18H,1-2H3
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n/an/a 2.51E+3n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27455
PNG
(3-(cyclopropylmethoxy)-5-(5,6-dimethoxy-1H-1,3-ben...)
Show SMILES COc1cc2ncn(-c3cc(OCC4CC4)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C18H17N3O3S/c1-22-14-5-12-13(6-15(14)23-2)21(10-20-12)18-7-16(17(8-19)25-18)24-9-11-3-4-11/h5-7,10-11H,3-4,9H2,1-2H3
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n/an/a 3.16E+3n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27443
PNG
(5-(1H-1,3-benzodiazol-1-yl)-3-[(4-methylphenyl)met...)
Show SMILES Cc1ccc(COc2cc(sc2C(N)=O)-n2cnc3ccccc23)cc1
Show InChI InChI=1S/C20H17N3O2S/c1-13-6-8-14(9-7-13)11-25-17-10-18(26-19(17)20(21)24)23-12-22-15-4-2-3-5-16(15)23/h2-10,12H,11H2,1H3,(H2,21,24)
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n/an/a 3.98E+3n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27451
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(1R)-...)
Show SMILES COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C23H18F3N3O3S/c1-13(14-6-4-5-7-15(14)23(24,25)26)32-20-10-22(33-21(20)11-27)29-12-28-16-8-18(30-2)19(31-3)9-17(16)29/h4-10,12-13H,1-3H3/t13-/m1/s1
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n/an/a 3.98E+3n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27457
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[2-(pi...)
Show SMILES COc1cc2ncn(-c3cc(OCCN4CCCCC4)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C21H24N4O3S/c1-26-17-10-15-16(11-18(17)27-2)25(14-23-15)21-12-19(20(13-22)29-21)28-9-8-24-6-4-3-5-7-24/h10-12,14H,3-9H2,1-2H3
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n/an/a 5.01E+3n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27445
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(4-me...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccc(cc4)S(C)(=O)=O)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C22H19N3O5S2/c1-28-18-8-16-17(9-19(18)29-2)25(13-24-16)22-10-20(21(11-23)31-22)30-12-14-4-6-15(7-5-14)32(3,26)27/h4-10,13H,12H2,1-3H3
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n/an/a 5.01E+3n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM27447
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-(oxola...)
Show SMILES COc1cc2ncn(-c3cc(OCC4CCCO4)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C19H19N3O4S/c1-23-15-6-13-14(7-16(15)24-2)22(11-21-13)19-8-17(18(9-20)27-19)26-10-12-4-3-5-25-12/h6-8,11-12H,3-5,10H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK1 and biotinylated peptide substrate in the presence ATP/[gamma-33P]AT...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27458
PNG
(4-({[2-cyano-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccc(cc4)C(N)=O)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C22H18N4O4S/c1-28-17-7-15-16(8-18(17)29-2)26(12-25-15)21-9-19(20(10-23)31-21)30-11-13-3-5-14(6-4-13)22(24)27/h3-9,12H,11H2,1-2H3,(H2,24,27)
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n/an/a 1.26E+4n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM27452
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(2-me...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C22H19N3O5S2/c1-28-17-8-15-16(9-18(17)29-2)25(13-24-15)22-10-19(20(11-23)31-22)30-12-14-6-4-5-7-21(14)32(3,26)27/h4-10,13H,12H2,1-3H3
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n/an/a>1.58E+4n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27446
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-(oxola...)
Show SMILES COc1cc2ncn(-c3cc(OCC4CCCO4)c(s3)C(N)=O)c2cc1OC
Show InChI InChI=1S/C19H21N3O5S/c1-24-14-6-12-13(7-15(14)25-2)22(10-21-12)17-8-16(18(28-17)19(20)23)27-9-11-4-3-5-26-11/h6-8,10-11H,3-5,9H2,1-2H3,(H2,20,23)
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n/an/a>1.58E+4n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM27444
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(4-me...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccc(cc4)S(C)(=O)=O)c(s3)C(N)=O)c2cc1OC
Show InChI InChI=1S/C22H21N3O6S2/c1-29-17-8-15-16(9-18(17)30-2)25(12-24-15)20-10-19(21(32-20)22(23)26)31-11-13-4-6-14(7-5-13)33(3,27)28/h4-10,12H,11H2,1-3H3,(H2,23,26)
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n/an/a>1.58E+4n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM27447
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-(oxola...)
Show SMILES COc1cc2ncn(-c3cc(OCC4CCCO4)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C19H19N3O4S/c1-23-15-6-13-14(7-16(15)24-2)22(11-21-13)19-8-17(18(9-20)27-19)26-10-12-4-3-5-25-12/h6-8,11-12H,3-5,10H2,1-2H3
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n/an/a>1.58E+4n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM27445
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(4-me...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccc(cc4)S(C)(=O)=O)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C22H19N3O5S2/c1-28-18-8-16-17(9-19(18)29-2)25(13-24-16)22-10-20(21(11-23)31-22)30-12-14-4-6-15(7-5-14)32(3,26)27/h4-10,13H,12H2,1-3H3
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n/an/a>1.58E+4n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)


(Homo sapiens (Human))
BDBM27452
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(2-me...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(s3)C#N)c2cc1OC
Show InChI InChI=1S/C22H19N3O5S2/c1-28-17-8-15-16(9-18(17)29-2)25(13-24-15)22-10-19(20(11-23)31-22)30-12-14-6-4-5-7-21(14)32(3,26)27/h4-10,13H,12H2,1-3H3
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n/an/a>1.58E+4n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM27444
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(4-me...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccc(cc4)S(C)(=O)=O)c(s3)C(N)=O)c2cc1OC
Show InChI InChI=1S/C22H21N3O6S2/c1-29-17-8-15-16(9-18(17)30-2)25(12-24-15)20-10-19(21(32-20)22(23)26)31-11-13-4-6-14(7-5-13)33(3,27)28/h4-10,12H,11H2,1-3H3,(H2,23,26)
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n/an/a>1.58E+4n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM27446
PNG
(5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-(oxola...)
Show SMILES COc1cc2ncn(-c3cc(OCC4CCCO4)c(s3)C(N)=O)c2cc1OC
Show InChI InChI=1S/C19H21N3O5S/c1-24-14-6-12-13(7-15(14)25-2)22(10-21-12)17-8-16(18(28-17)19(20)23)27-9-11-4-3-5-26-11/h6-8,10-11H,3-5,9H2,1-2H3,(H2,20,23)
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n/an/a>1.58E+4n/an/an/an/a7.422



GSK



Assay Description
IKK kinase activity was assessed using a time-resolved fluorescence resonance energy transfer (TR-FRET) assay. The reaction was initiated by the addi...


Bioorg Med Chem Lett 16: 6236-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.018
BindingDB Entry DOI: 10.7270/Q2VQ311M
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%