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Compile Data Set for Download or QSAR

Found 1537 hits Enz. Inhib. hit(s) with Target = 'Inhibitor of nuclear factor kappa-B kinase subunit epsilon'   
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))
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))
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 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
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 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))
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
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
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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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))
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))
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))
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))
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))
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))
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))
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 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))
BDBM27462
PNG
(2-amino-5-phenylbenzamide | Amino-substituted benz...)
Show SMILES NC(=O)c1cc(ccc1N)-c1ccccc1
Show InChI InChI=1S/C13H12N2O/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8H,14H2,(H2,15,16)
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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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27463
PNG
(2-amino-5-(4-fluorophenyl)benzamide | Amino-substi...)
Show SMILES NC(=O)c1cc(ccc1N)-c1ccc(F)cc1
Show InChI InChI=1S/C13H11FN2O/c14-10-4-1-8(2-5-10)9-3-6-12(15)11(7-9)13(16)17/h1-7H,15H2,(H2,16,17)
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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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27464
PNG
(2-amino-5-(4-fluorophenyl)-3-(pyridin-4-yl)benzami...)
Show SMILES NC(=O)c1cc(cc(c1N)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H14FN3O/c19-14-3-1-11(2-4-14)13-9-15(12-5-7-22-8-6-12)17(20)16(10-13)18(21)23/h1-10H,20H2,(H2,21,23)
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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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27465
PNG
(2-amino-5-(4-fluorophenyl)-3-[4-(pyrrolidine-1-sul...)
Show SMILES NC(=O)c1cc(cc(c1N)-c1ccc(cc1)S(=O)(=O)N1CCCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22FN3O3S/c24-18-7-3-15(4-8-18)17-13-20(22(25)21(14-17)23(26)28)16-5-9-19(10-6-16)31(29,30)27-11-1-2-12-27/h3-10,13-14H,1-2,11-12,25H2,(H2,26,28)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27466
PNG
(2-amino-5-(4-fluorophenyl)-3-(4-sulfamoylphenyl)be...)
Show SMILES NC(=O)c1cc(cc(c1N)-c1ccc(cc1)S(N)(=O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C19H16FN3O3S/c20-14-5-1-11(2-6-14)13-9-16(18(21)17(10-13)19(22)24)12-3-7-15(8-4-12)27(23,25)26/h1-10H,21H2,(H2,22,24)(H2,23,25,26)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27467
PNG
(2-amino-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)be...)
Show SMILES NC(=O)c1cc(cc(c1N)-c1ccc(cc1)S(N)(=O)=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H16ClN3O3S/c20-14-5-1-11(2-6-14)13-9-16(18(21)17(10-13)19(22)24)12-3-7-15(8-4-12)27(23,25)26/h1-10H,21H2,(H2,22,24)(H2,23,25,26)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27487
PNG
(2-amino-3-(4-{[3-(dimethylamino)propyl]sulfamoyl}p...)
Show SMILES CN(C)CCCNS(=O)(=O)c1ccc(cc1)-c1cc(cc(C(N)=O)c1N)-c1ccccc1
Show InChI InChI=1S/C24H28N4O3S/c1-28(2)14-6-13-27-32(30,31)20-11-9-18(10-12-20)21-15-19(17-7-4-3-5-8-17)16-22(23(21)25)24(26)29/h3-5,7-12,15-16,27H,6,13-14,25H2,1-2H3,(H2,26,29)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27488
PNG
(2-amino-3-(4-{[3-(morpholin-4-yl)propyl]sulfamoyl}...)
Show SMILES NC(=O)c1cc(cc(c1N)-c1ccc(cc1)S(=O)(=O)NCCCN1CCOCC1)-c1ccccc1
Show InChI InChI=1S/C26H30N4O4S/c27-25-23(17-21(18-24(25)26(28)31)19-5-2-1-3-6-19)20-7-9-22(10-8-20)35(32,33)29-11-4-12-30-13-15-34-16-14-30/h1-3,5-10,17-18,29H,4,11-16,27H2,(H2,28,31)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27489
PNG
(2-amino-3-{4-[(2-aminoethyl)sulfamoyl]phenyl}-5-ph...)
Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1cc(cc(C(N)=O)c1N)-c1ccccc1
Show InChI InChI=1S/C21H22N4O3S/c22-10-11-25-29(27,28)17-8-6-15(7-9-17)18-12-16(14-4-2-1-3-5-14)13-19(20(18)23)21(24)26/h1-9,12-13,25H,10-11,22-23H2,(H2,24,26)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27490
PNG
(2-amino-3-{4-[(3-methoxypropyl)sulfamoyl]phenyl}-5...)
Show SMILES COCCCNS(=O)(=O)c1ccc(cc1)-c1cc(cc(C(N)=O)c1N)-c1ccccc1
Show InChI InChI=1S/C23H25N3O4S/c1-30-13-5-12-26-31(28,29)19-10-8-17(9-11-19)20-14-18(16-6-3-2-4-7-16)15-21(22(20)24)23(25)27/h2-4,6-11,14-15,26H,5,12-13,24H2,1H3,(H2,25,27)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27491
PNG
(2-amino-3-[4-(cyclopropylsulfamoyl)phenyl]-5-pheny...)
Show SMILES NC(=O)c1cc(cc(c1N)-c1ccc(cc1)S(=O)(=O)NC1CC1)-c1ccccc1
Show InChI InChI=1S/C22H21N3O3S/c23-21-19(12-16(13-20(21)22(24)26)14-4-2-1-3-5-14)15-6-10-18(11-7-15)29(27,28)25-17-8-9-17/h1-7,10-13,17,25H,8-9,23H2,(H2,24,26)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27492
PNG
(2-amino-5-phenyl-3-(4-{[2-(pyrrolidin-1-yl)ethyl]s...)
Show SMILES NC(=O)c1cc(cc(c1N)-c1ccc(cc1)S(=O)(=O)NCCN1CCCC1)-c1ccccc1
Show InChI InChI=1S/C25H28N4O3S/c26-24-22(16-20(17-23(24)25(27)30)18-6-2-1-3-7-18)19-8-10-21(11-9-19)33(31,32)28-12-15-29-13-4-5-14-29/h1-3,6-11,16-17,28H,4-5,12-15,26H2,(H2,27,30)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27468
PNG
(2-amino-5-(4-chlorophenyl)-3-(4-methanesulfonamido...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cc(cc(C(N)=O)c1N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H18ClN3O3S/c1-28(26,27)24-16-8-4-13(5-9-16)17-10-14(11-18(19(17)22)20(23)25)12-2-6-15(21)7-3-12/h2-11,24H,22H2,1H3,(H2,23,25)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27469
PNG
(2-amino-3-(4-methanesulfonamidophenyl)-5-phenylben...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cc(cc(C(N)=O)c1N)-c1ccccc1
Show InChI InChI=1S/C20H19N3O3S/c1-27(25,26)23-16-9-7-14(8-10-16)17-11-15(13-5-3-2-4-6-13)12-18(19(17)21)20(22)24/h2-12,23H,21H2,1H3,(H2,22,24)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27471
PNG
(2-amino-5-phenyl-3-(4-sulfamoylphenyl)benzamide | ...)
Show SMILES NC(=O)c1cc(cc(-c2ccc(cc2)S(N)(=O)=O)c1N)-c1ccccc1
Show InChI InChI=1S/C19H17N3O3S/c20-18-16(13-6-8-15(9-7-13)26(22,24)25)10-14(11-17(18)19(21)23)12-4-2-1-3-5-12/h1-11H,20H2,(H2,21,23)(H2,22,24,25)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27472
PNG
(2-amino-5-phenyl-3-(3-sulfamoylphenyl)benzamide | ...)
Show SMILES NC(=O)c1cc(cc(-c2cccc(c2)S(N)(=O)=O)c1N)-c1ccccc1
Show InChI InChI=1S/C19H17N3O3S/c20-18-16(13-7-4-8-15(9-13)26(22,24)25)10-14(11-17(18)19(21)23)12-5-2-1-3-6-12/h1-11H,20H2,(H2,21,23)(H2,22,24,25)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27473
PNG
(2-amino-5-phenyl-3-[4-(sulfamoylmethyl)phenyl]benz...)
Show SMILES NC(=O)c1cc(cc(c1N)-c1ccc(CS(N)(=O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C20H19N3O3S/c21-19-17(15-8-6-13(7-9-15)12-27(23,25)26)10-16(11-18(19)20(22)24)14-4-2-1-3-5-14/h1-11H,12,21H2,(H2,22,24)(H2,23,25,26)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27474
PNG
(2-amino-3-[3-(dimethylamino)phenyl]-5-phenylbenzam...)
Show SMILES CN(C)c1cccc(c1)-c1cc(cc(C(N)=O)c1N)-c1ccccc1
Show InChI InChI=1S/C21H21N3O/c1-24(2)17-10-6-9-15(11-17)18-12-16(14-7-4-3-5-8-14)13-19(20(18)22)21(23)25/h3-13H,22H2,1-2H3,(H2,23,25)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27475
PNG
(2-amino-3-phenyl-5-(pyridin-4-yl)benzamide | Amino...)
Show SMILES NC(=O)c1cc(cc(-c2ccccc2)c1N)-c1ccncc1
Show InChI InChI=1S/C18H15N3O/c19-17-15(13-4-2-1-3-5-13)10-14(11-16(17)18(20)22)12-6-8-21-9-7-12/h1-11H,19H2,(H2,20,22)
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n/an/a 3.98E+3n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27476
PNG
(2-amino-5-(pyridin-4-yl)-3-(4-sulfamoylphenyl)benz...)
Show SMILES NC(=O)c1cc(cc(-c2ccc(cc2)S(N)(=O)=O)c1N)-c1ccncc1
Show InChI InChI=1S/C18H16N4O3S/c19-17-15(12-1-3-14(4-2-12)26(21,24)25)9-13(10-16(17)18(20)23)11-5-7-22-8-6-11/h1-10H,19H2,(H2,20,23)(H2,21,24,25)
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n/an/a 1.59E+3n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27484
PNG
(5-(4-chlorophenyl)-2-hydroxy-3-(4-sulfamoylphenyl)...)
Show SMILES NC(=O)c1cc(cc(c1O)-c1ccc(cc1)S(N)(=O)=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H15ClN2O4S/c20-14-5-1-11(2-6-14)13-9-16(18(23)17(10-13)19(21)24)12-3-7-15(8-4-12)27(22,25)26/h1-10,23H,(H2,21,24)(H2,22,25,26)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM27486
PNG
(3-[4-(dimethylsulfamoyl)phenyl]-2-hydroxy-5-(pyrid...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1cc(cc(C(N)=O)c1O)-c1ccncc1
Show InChI InChI=1S/C20H19N3O4S/c1-23(2)28(26,27)16-5-3-14(4-6-16)17-11-15(13-7-9-22-10-8-13)12-18(19(17)24)20(21)25/h3-12,24H,1-2H3,(H2,21,25)
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n/an/a>1.58E+4n/an/an/an/an/an/a



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 17: 3972-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.088
BindingDB Entry DOI: 10.7270/Q2QZ289W
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM25118
PNG
((3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazino)-1,...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O
Show InChI InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
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n/an/an/a 4.80E+5n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HT2MPQ
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM31099
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy...)
Show SMILES CN1CCC([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12?,17-/m1/s1
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n/an/an/a 3.10E+6n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HT2MPQ
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM6866
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
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n/an/an/a 8.30E+6n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HT2MPQ
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM31094
PNG
(PKC-412 | cid_24202429)
Show SMILES CO[C@H]1[C@H](C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m0/s1
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n/an/an/a 1.60E+5n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HT2MPQ
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM31095
PNG
(5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-yli...)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
Show InChI InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1
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n/an/an/a 4.80E+5n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HT2MPQ
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM31096
PNG
(CHEMBL290084 | Staurosporine | cid_451705)
Show SMILES CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m0/s1
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n/an/an/a 5.10E+3n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HT2MPQ
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/an/a 6.20E+5n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HT2MPQ
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/an/a 2.60E+6n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HT2MPQ
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM47117
PNG
(US8969335, A3)
Show SMILES N#Cc1cc(ccc1OC1CCOCC1)-c1ccnc(Nc2cncc(c2)-c2cccnc2)c1
Show InChI InChI=1S/C27H23N5O2/c28-15-22-12-19(3-4-26(22)34-25-6-10-33-11-7-25)20-5-9-31-27(14-20)32-24-13-23(17-30-18-24)21-2-1-8-29-16-21/h1-5,8-9,12-14,16-18,25H,6-7,10-11H2,(H,31,32)
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n/an/a 370n/an/an/an/an/an/a



MERCK PATENT GmbH

US Patent


Assay Description
1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin-C6-C6-GLKKERLLDDRHDSGLDSMKDEE) and 10 μM ATP (spiked with 0.3 uCi of 33P-ATP/well) ar...


US Patent US8969335 (2015)


BindingDB Entry DOI: 10.7270/Q25X27NN
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM144182
PNG
(US8969335, A2)
Show SMILES CN1CCC(CC1)n1cc(Nc2cc(ccn2)-c2ccc(OC3CCOCC3)c(c2)C#N)cn1
Show InChI InChI=1S/C26H30N6O2/c1-31-10-5-23(6-11-31)32-18-22(17-29-32)30-26-15-20(4-9-28-26)19-2-3-25(21(14-19)16-27)34-24-7-12-33-13-8-24/h2-4,9,14-15,17-18,23-24H,5-8,10-13H2,1H3,(H,28,30)
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n/an/a 20n/an/an/an/an/an/a



MERCK PATENT GmbH

US Patent


Assay Description
1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin-C6-C6-GLKKERLLDDRHDSGLDSMKDEE) and 10 μM ATP (spiked with 0.3 uCi of 33P-ATP/well) ar...


US Patent US8969335 (2015)


BindingDB Entry DOI: 10.7270/Q25X27NN
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (human))
BDBM144183
PNG
(US8969335, A4)
Show SMILES Cc1cc(Nc2cc(ccn2)-c2ccc(OC3CCOCC3)c(c2)C#N)no1
Show InChI InChI=1S/C21H20N4O3/c1-14-10-21(25-28-14)24-20-12-16(4-7-23-20)15-2-3-19(17(11-15)13-22)27-18-5-8-26-9-6-18/h2-4,7,10-12,18H,5-6,8-9H2,1H3,(H,23,24,25)
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n/an/a 38n/an/an/an/an/an/a



MERCK PATENT GmbH

US Patent


Assay Description
1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin-C6-C6-GLKKERLLDDRHDSGLDSMKDEE) and 10 μM ATP (spiked with 0.3 uCi of 33P-ATP/well) ar...


US Patent US8969335 (2015)


BindingDB Entry DOI: 10.7270/Q25X27NN
More data for this
Ligand-Target Pair
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