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USPatent US10253019

Compile Data Set for Download or QSAR

Found 1854 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))
BDBM278019
PNG
(2-(((3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-...)
Show SMILES C[C@H]1CN(CCN1C1COC1)c1ccc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(C[C@H]3F)C(=O)CO)c(c2)C#N)cc1 |r|
Show InChI InChI=1S/C31H35FN8O4/c1-20-14-38(10-11-40(20)25-17-43-18-25)24-5-3-23(4-6-24)36-31-35-19-34-30(37-31)21-2-7-27(22(12-21)13-33)44-28-8-9-39(15-26(28)32)29(42)16-41/h2-7,12,19-20,25-26,28,41H,8-11,14-18H2,1H3,(H,34,35,36,37)/t20-,26+,28-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278030
PNG
(2-(((S)-3,3-difluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(C[C@@H]3C)C3COC3)n2)C(F)(F)C1 |r|
Show InChI InChI=1S/C32H36F2N8O4/c1-20-15-40(26-16-45-17-26)11-12-42(20)25-6-4-24(5-7-25)38-31-37-19-36-29(39-31)22-3-8-27(23(13-22)14-35)46-28-9-10-41(18-32(28,33)34)30(44)21(2)43/h3-8,13,19-21,26,28,43H,9-12,15-18H2,1-2H3,(H,36,37,38,39)/t20-,21-,28-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278042
PNG
(2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(C4COC4)[C@@H](C)C3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C32H37FN8O4/c1-20-15-39(11-12-41(20)26-17-44-18-26)25-6-4-24(5-7-25)37-32-36-19-35-30(38-32)22-3-8-28(23(13-22)14-34)45-29-9-10-40(16-27(29)33)31(43)21(2)42/h3-8,13,19-21,26-27,29,42H,9-12,15-18H2,1-2H3,(H,35,36,37,38)/t20-,21-,27+,29-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM375573
PNG
(5-(4-((3-fluoro-4-(piperazin-1-yl)phenyl)amino)-1,...)
Show SMILES Cc1cc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCOC[C@H]3F)c(c2)C#N)ccc1N1CCNCC1 |r|
Show InChI InChI=1S/C26H28FN7O2/c1-17-12-20(3-4-22(17)34-9-7-29-8-10-34)32-26-31-16-30-25(33-26)18-2-5-23(19(13-18)14-28)36-24-6-11-35-15-21(24)27/h2-5,12-13,16,21,24,29H,6-11,15H2,1H3,(H,30,31,32,33)/t21-,24+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278086
PNG
(2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CC4COC4)CC3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C32H37FN8O4/c1-21(42)31(43)41-9-8-29(27(33)17-41)45-28-7-2-23(14-24(28)15-34)30-35-20-36-32(38-30)37-25-3-5-26(6-4-25)40-12-10-39(11-13-40)16-22-18-44-19-22/h2-7,14,20-22,27,29,42H,8-13,16-19H2,1H3,(H,35,36,37,38)/t21-,27+,29-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278095
PNG
(2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CC4COCC4C3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C30H32FN7O4/c1-18(39)29(40)37-9-8-27(25(31)14-37)42-26-7-2-19(10-20(26)11-32)28-33-17-34-30(36-28)35-23-3-5-24(6-4-23)38-12-21-15-41-16-22(21)13-38/h2-7,10,17-18,21-22,25,27,39H,8-9,12-16H2,1H3,(H,33,34,35,36)/t18-,21?,22?,25+,27-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278124
PNG
(5-(4-((1,3-dimethyl-1H-indazol-6-yl)amino)-1,3,5-t...)
Show SMILES Cc1nn(C)c2cc(Nc3ncnc(n3)-c3ccc(O[C@H]4CCN(C[C@H]4F)C(=O)CO)c(c3)C#N)ccc12 |r|
Show InChI InChI=1S/C26H25FN8O3/c1-15-19-5-4-18(10-21(19)34(2)33-15)31-26-30-14-29-25(32-26)16-3-6-22(17(9-16)11-28)38-23-7-8-35(12-20(23)27)24(37)13-36/h3-6,9-10,14,20,23,36H,7-8,12-13H2,1-2H3,(H,29,30,31,32)/t20-,23+/m1/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278139
PNG
(5-(4-((1-(2,2-difluoroethyl)-1H-pyrazol-4-yl)amino...)
Show SMILES OCC(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3cnn(CC(F)F)c3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C22H21F3N8O3/c23-16-9-32(20(35)11-34)4-3-18(16)36-17-2-1-13(5-14(17)6-26)21-27-12-28-22(31-21)30-15-7-29-33(8-15)10-19(24)25/h1-2,5,7-8,12,16,18-19,34H,3-4,9-11H2,(H,27,28,30,31)/t16-,18+/m1/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278161
PNG
(2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCOC[C@H]3CO)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C29H32FN7O5/c1-18(39)28(40)36-9-8-26(24(30)14-36)42-25-7-2-19(12-20(25)13-31)27-32-17-33-29(35-27)34-21-3-5-22(6-4-21)37-10-11-41-16-23(37)15-38/h2-7,12,17-18,23-24,26,38-39H,8-11,14-16H2,1H3,(H,32,33,34,35)/t18-,23+,24+,26-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278176
PNG
(2-(((3R,4S)-1-((S)-2,3-dihydroxypropanoyl)-3-fluor...)
Show SMILES CN1CC[C@H](Oc2ccc(Nc3ncnc(n3)-c3ccc(O[C@H]4CCN(C[C@H]4F)C(=O)[C@@H](O)CO)c(c3)C#N)cc2)[C@H](F)C1 |r|
Show InChI InChI=1S/C30H33F2N7O5/c1-38-10-8-26(22(31)14-38)43-21-5-3-20(4-6-21)36-30-35-17-34-28(37-30)18-2-7-25(19(12-18)13-33)44-27-9-11-39(15-23(27)32)29(42)24(41)16-40/h2-7,12,17,22-24,26-27,40-41H,8-11,14-16H2,1H3,(H,34,35,36,37)/t22-,23-,24+,26+,27+/m1/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278267
PNG
(2-(((3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-...)
Show SMILES COCC(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(C4CCN(C)CC4)c(C)c3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C31H36FN7O3/c1-20-14-24(5-6-25(20)21-8-11-38(2)12-9-21)36-31-35-19-34-30(37-31)22-4-7-27(23(15-22)16-33)42-28-10-13-39(17-26(28)32)29(40)18-41-3/h4-7,14-15,19,21,26,28H,8-13,17-18H2,1-3H3,(H,34,35,36,37)/t26-,28+/m1/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278278
PNG
(5-(4-((4-((S)-2,4-dimethylpiperazin-1-yl)phenyl)am...)
Show SMILES C[C@H]1CN(C)CCN1c1ccc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(C[C@H]3F)C(=O)CO)c(c2)C#N)cc1 |r|
Show InChI InChI=1S/C29H33FN8O3/c1-19-15-36(2)11-12-38(19)23-6-4-22(5-7-23)34-29-33-18-32-28(35-29)20-3-8-25(21(13-20)14-31)41-26-9-10-37(16-24(26)30)27(40)17-39/h3-8,13,18-19,24,26,39H,9-12,15-17H2,1-2H3,(H,32,33,34,35)/t19-,24+,26-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278286
PNG
(5-(4-((4-((S)-2,4-dimethylpiperazin-1-yl)-3-methox...)
Show SMILES COc1cc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(C[C@H]3F)C(=O)CO)c(c2)C#N)ccc1N1CCN(C)C[C@@H]1C |r|
Show InChI InChI=1S/C30H35FN8O4/c1-19-15-37(2)10-11-39(19)24-6-5-22(13-27(24)42-3)35-30-34-18-33-29(36-30)20-4-7-25(21(12-20)14-32)43-26-8-9-38(16-23(26)31)28(41)17-40/h4-7,12-13,18-19,23,26,40H,8-11,15-17H2,1-3H3,(H,33,34,35,36)/t19-,23+,26-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278333
PNG
(2-(((3R,4S)-1-((S)-2,3-dihydroxypropanoyl)-3-fluor...)
Show SMILES OC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCOCC3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C28H30FN7O5/c29-22-15-36(27(39)23(38)16-37)8-7-25(22)41-24-6-1-18(13-19(24)14-30)26-31-17-32-28(34-26)33-20-2-4-21(5-3-20)35-9-11-40-12-10-35/h1-6,13,17,22-23,25,37-38H,7-12,15-16H2,(H,31,32,33,34)/t22-,23+,25+/m1/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278361
PNG
(2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CCO)CC3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C30H35FN8O4/c1-20(41)29(42)39-9-8-27(25(31)18-39)43-26-7-2-21(16-22(26)17-32)28-33-19-34-30(36-28)35-23-3-5-24(6-4-23)38-12-10-37(11-13-38)14-15-40/h2-7,16,19-20,25,27,40-41H,8-15,18H2,1H3,(H,33,34,35,36)/t20-,25+,27-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM375442
PNG
((S)-2-((3,3-difluoro-1-(1H-imidazole-5-carbonyl)pi...)
Show SMILES FC1(F)CN(CC[C@@H]1Oc1ccc(cc1C#N)-c1ncnc(Nc2ccc(cc2)N2CCN(CC2)C2COC2)n1)C(=O)c1cnc[nH]1 |r|
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM277979
PNG
((S)-2-(3-fluoropyrrolidin-1-yl)-5-(4-((4-(4-(oxeta...)
Show SMILES F[C@H]1CCN(C1)c1ccc(cc1C#N)-c1ncnc(Nc2ccc(cc2)N2CCN(CC2)C2COC2)n1 |r|
Show InChI InChI=1S/C27H29FN8O/c28-21-7-8-36(15-21)25-6-1-19(13-20(25)14-29)26-30-18-31-27(33-26)32-22-2-4-23(5-3-22)34-9-11-35(12-10-34)24-16-37-17-24/h1-6,13,18,21,24H,7-12,15-17H2,(H,30,31,32,33)/t21-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278015
PNG
(2-(((3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-...)
Show SMILES OCC(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CC3)C3COC3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C30H33FN8O4/c31-25-15-39(28(41)16-40)8-7-27(25)43-26-6-1-20(13-21(26)14-32)29-33-19-34-30(36-29)35-22-2-4-23(5-3-22)37-9-11-38(12-10-37)24-17-42-18-24/h1-6,13,19,24-25,27,40H,7-12,15-18H2,(H,33,34,35,36)/t25-,27+/m1/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM278018
PNG
(2-(((3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-...)
Show SMILES OCC(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(N4CCN(CC4)C4COC4)c(F)c3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C30H32F2N8O4/c31-23-12-21(2-3-25(23)39-9-7-38(8-10-39)22-16-43-17-22)36-30-35-18-34-29(37-30)19-1-4-26(20(11-19)13-33)44-27-5-6-40(14-24(27)32)28(42)15-41/h1-4,11-12,18,22,24,27,41H,5-10,14-17H2,(H,34,35,36,37)/t24-,27+/m1/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278020
PNG
(2-(((3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-...)
Show SMILES C[C@@H]1CN(CCN1c1ccc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(C[C@H]3F)C(=O)CO)c(c2)C#N)cc1)C1COC1 |r|
Show InChI InChI=1S/C31H35FN8O4/c1-20-14-38(25-17-43-18-25)10-11-40(20)24-5-3-23(4-6-24)36-31-35-19-34-30(37-31)21-2-7-27(22(12-21)13-33)44-28-8-9-39(15-26(28)32)29(42)16-41/h2-7,12,19-20,25-26,28,41H,8-11,14-18H2,1H3,(H,34,35,36,37)/t20-,26-,28+/m1/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278022
PNG
(2-(((3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-...)
Show SMILES C[C@H]1CN(CCN1c1ccc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(C[C@H]3F)C(=O)CO)c(c2)C#N)cc1)C1COC1 |r|
Show InChI InChI=1S/C31H35FN8O4/c1-20-14-38(25-17-43-18-25)10-11-40(20)24-5-3-23(4-6-24)36-31-35-19-34-30(37-31)21-2-7-27(22(12-21)13-33)44-28-8-9-39(15-26(28)32)29(42)16-41/h2-7,12,19-20,25-26,28,41H,8-11,14-18H2,1H3,(H,34,35,36,37)/t20-,26+,28-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278038
PNG
(2-(((S)-3,3-difluoro-1-(4H-1,2,4-triazole-3-carbon...)
Show SMILES C[C@H]1CN(CCN1c1ccc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(CC3(F)F)C(=O)c3nnc[nH]3)c(c2)C#N)cc1)C1COC1 |r|
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278040
PNG
(2-(((S)-3,3-difluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(C4COC4)[C@@H](C)C3)n2)C(F)(F)C1 |r|
Show InChI InChI=1S/C32H36F2N8O4/c1-20-15-40(11-12-42(20)26-16-45-17-26)25-6-4-24(5-7-25)38-31-37-19-36-29(39-31)22-3-8-27(23(13-22)14-35)46-28-9-10-41(18-32(28,33)34)30(44)21(2)43/h3-8,13,19-21,26,28,43H,9-12,15-18H2,1-2H3,(H,36,37,38,39)/t20-,21-,28-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278074
PNG
(2-(((3R,4S)-3-fluoro-1-formylpiperidin-4-yl)oxy)-5...)
Show SMILES F[C@@H]1CN(CC[C@@H]1Oc1ccc(cc1C#N)-c1ncnc(Nc2ccc(N3CCNCC3)c(F)c2)n1)C=O |r|
Show InChI InChI=1S/C26H26F2N8O2/c27-20-12-19(2-3-22(20)36-9-6-30-7-10-36)33-26-32-15-31-25(34-26)17-1-4-23(18(11-17)13-29)38-24-5-8-35(16-37)14-21(24)28/h1-4,11-12,15-16,21,24,30H,5-10,14H2,(H,31,32,33,34)/t21-,24+/m1/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278081
PNG
((S)-2-((3,3-difluoro-1-formylpiperidin-4-yl)oxy)-5...)
Show SMILES Cc1cc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(CC3(F)F)C=O)c(c2)C#N)ccc1C1CCNCC1 |r|
Show InChI InChI=1S/C28H29F2N7O2/c1-18-12-22(3-4-23(18)19-6-9-32-10-7-19)35-27-34-16-33-26(36-27)20-2-5-24(21(13-20)14-31)39-25-8-11-37(17-38)15-28(25,29)30/h2-5,12-13,16-17,19,25,32H,6-11,15H2,1H3,(H,33,34,35,36)/t25-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278096
PNG
(2-(((3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)pip...)
Show SMILES F[C@@H]1CN(CC[C@@H]1Oc1ccc(cc1C#N)-c1ncnc(Nc2ccc(cc2)C2CCN(CC2)C2COC2)n1)C(=O)c1ccn[nH]1 |r|
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278173
PNG
(5-(4-((3-(difluoromethoxy)-4-(4-(oxetan-3-yl)piper...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(N4CCN(CC4)C4COC4)c(OC(F)F)c3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C32H35F3N8O5/c1-19(44)30(45)43-7-6-27(24(33)15-43)47-26-5-2-20(12-21(26)14-36)29-37-18-38-32(40-29)39-22-3-4-25(28(13-22)48-31(34)35)42-10-8-41(9-11-42)23-16-46-17-23/h2-5,12-13,18-19,23-24,27,31,44H,6-11,15-17H2,1H3,(H,37,38,39,40)/t19-,24+,27-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278178
PNG
(2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(O[C@H]4CCN(C)C[C@H]4F)cc3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C30H33F2N7O4/c1-18(40)29(41)39-12-10-27(24(32)16-39)43-25-8-3-19(13-20(25)14-33)28-34-17-35-30(37-28)36-21-4-6-22(7-5-21)42-26-9-11-38(2)15-23(26)31/h3-8,13,17-18,23-24,26-27,40H,9-12,15-16H2,1-2H3,(H,34,35,36,37)/t18-,23+,24+,26-,27-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278229
PNG
(2-(((3R,4S)-3-fluoro-1-(3-methyl-1H-1,2,4-triazole...)
Show SMILES Cc1n[nH]c(n1)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CC3)C3COC3)n2)[C@H](F)C1 |r|
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278265
PNG
(2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(C4CCN(C)CC4)c(C)c3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C31H36FN7O3/c1-19-14-24(5-6-25(19)21-8-11-38(3)12-9-21)36-31-35-18-34-29(37-31)22-4-7-27(23(15-22)16-33)42-28-10-13-39(17-26(28)32)30(41)20(2)40/h4-7,14-15,18,20-21,26,28,40H,8-13,17H2,1-3H3,(H,34,35,36,37)/t20-,26+,28-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278277
PNG
(5-(4-((4-((S)-2,4-dimethylpiperazin-1-yl)-3-methox...)
Show SMILES COc1cc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(C[C@H]3F)C(=O)[C@H](C)O)c(c2)C#N)ccc1N1CCN(C)C[C@@H]1C |r|
Show InChI InChI=1S/C31H37FN8O4/c1-19-16-38(3)11-12-40(19)25-7-6-23(14-28(25)43-4)36-31-35-18-34-29(37-31)21-5-8-26(22(13-21)15-33)44-27-9-10-39(17-24(27)32)30(42)20(2)41/h5-8,13-14,18-20,24,27,41H,9-12,16-17H2,1-4H3,(H,34,35,36,37)/t19-,20-,24+,27-/m0/s1
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Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278295
PNG
(5-(4-((3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)ami...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc4OCCNc4c3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C26H26FN7O4/c1-15(35)25(36)34-8-6-22(19(27)13-34)38-21-4-2-16(10-17(21)12-28)24-30-14-31-26(33-24)32-18-3-5-23-20(11-18)29-7-9-37-23/h2-5,10-11,14-15,19,22,29,35H,6-9,13H2,1H3,(H,30,31,32,33)/t15-,19+,22-/m0/s1
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Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278338
PNG
((S)-2-((3,3-difluoro-1-(2-hydroxyacetyl)piperidin-...)
Show SMILES COc1cc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(CC3(F)F)C(=O)CO)c(c2)C#N)ccc1N1CCN(CC1)C1COC1 |r|
Show InChI InChI=1S/C31H34F2N8O5/c1-44-26-13-22(3-4-24(26)40-10-8-39(9-11-40)23-16-45-17-23)37-30-36-19-35-29(38-30)20-2-5-25(21(12-20)14-34)46-27-6-7-41(28(43)15-42)18-31(27,32)33/h2-5,12-13,19,23,27,42H,6-11,15-18H2,1H3,(H,35,36,37,38)/t27-/m0/s1
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Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM277785
PNG
(5-(4-((4-(4-(2,2-difluoroethyl)piperazin-1-yl)-3-m...)
Show SMILES COc1cc(Nc2ncnc(n2)-c2ccc(OC3CCOCC3)c(c2)C#N)ccc1N1CCN(CC(F)F)CC1
Show InChI InChI=1S/C28H31F2N7O3/c1-38-25-15-21(3-4-23(25)37-10-8-36(9-11-37)17-26(29)30)34-28-33-18-32-27(35-28)19-2-5-24(20(14-19)16-31)40-22-6-12-39-13-7-22/h2-5,14-15,18,22,26H,6-13,17H2,1H3,(H,32,33,34,35)
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Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM277796
PNG
(5-(4-((4-(piperazin-1-yl)phenyl)amino)-1,3,5-triaz...)
Show SMILES N#Cc1cc(ccc1OC1CCOCC1)-c1ncnc(Nc2ccc(cc2)N2CCNCC2)n1
Show InChI InChI=1S/C25H27N7O2/c26-16-19-15-18(1-6-23(19)34-22-7-13-33-14-8-22)24-28-17-29-25(31-24)30-20-2-4-21(5-3-20)32-11-9-27-10-12-32/h1-6,15,17,22,27H,7-14H2,(H,28,29,30,31)
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM277894
PNG
(2-(((S)-3,3-difluoro-1-((S)-5-oxopyrrolidine-2-car...)
Show SMILES FC1(F)CN(CC[C@@H]1Oc1ccc(cc1C#N)-c1ncnc(Nc2ccc(cc2)N2CCN(CC2)C2COC2)n1)C(=O)C1CCC(=O)N1 |r|
Show InChI InChI=1S/C33H35F2N9O4/c34-33(35)19-44(31(46)26-6-8-29(45)40-26)10-9-28(33)48-27-7-1-21(15-22(27)16-36)30-37-20-38-32(41-30)39-23-2-4-24(5-3-23)42-11-13-43(14-12-42)25-17-47-18-25/h1-5,7,15,20,25-26,28H,6,8-14,17-19H2,(H,40,45)(H,37,38,39,41)/t26?,28-/m0/s1
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Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM277925
PNG
(2-(((3R,4S)-3-fluoro-1-(1-methyl-1H-1,2,3-triazole...)
Show SMILES Cn1cc(nn1)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CC3)C3COC3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C32H34FN11O3/c1-41-17-27(39-40-41)31(45)44-9-8-29(26(33)16-44)47-28-7-2-21(14-22(28)15-34)30-35-20-36-32(38-30)37-23-3-5-24(6-4-23)42-10-12-43(13-11-42)25-18-46-19-25/h2-7,14,17,20,25-26,29H,8-13,16,18-19H2,1H3,(H,35,36,37,38)/t26-,29+/m1/s1
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Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM277943
PNG
((S)-2-((3,3-difluoro-1-(1H-1,2,3-triazole-5-carbon...)
Show SMILES FC1(F)CN(CC[C@@H]1Oc1ccc(cc1C#N)-c1ncnc(Nc2ccc(cc2)N2CCN(CC2)C2COC2)n1)C(=O)c1cnn[nH]1 |r|
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM277956
PNG
(2-(((4R,5S)-5-fluoro-1-(2- hydroxyacetyl)-3,3- dim...)
Show SMILES CC1(C)CN(C[C@H](F)[C@@H]1Oc1ccc(cc1C#N)-c1ncnc(Nc2ccc(cc2)N2CCN(CC2)C2COC2)n1)C(=O)CO |r|
Show InChI InChI=1S/C32H37FN8O4/c1-32(2)19-41(28(43)16-42)15-26(33)29(32)45-27-8-3-21(13-22(27)14-34)30-35-20-36-31(38-30)37-23-4-6-24(7-5-23)39-9-11-40(12-10-39)25-17-44-18-25/h3-8,13,20,25-26,29,42H,9-12,15-19H2,1-2H3,(H,35,36,37,38)/t26-,29-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM277983
PNG
(2-((2S,4R)-4-hydroxy-2-methylpyrrolidin-1-yl)-5-(4...)
Show SMILES C[C@H]1C[C@@H](O)CN1c1ccc(cc1C#N)-c1ncnc(Nc2ccc(cc2)N2CCN(CC2)C2COC2)n1 |r|
Show InChI InChI=1S/C28H32N8O2/c1-19-12-25(37)15-36(19)26-7-2-20(13-21(26)14-29)27-30-18-31-28(33-27)32-22-3-5-23(6-4-22)34-8-10-35(11-9-34)24-16-38-17-24/h2-7,13,18-19,24-25,37H,8-12,15-17H2,1H3,(H,30,31,32,33)/t19-,25+/m0/s1
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Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278011
PNG
(2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCO[C@H](CO)C3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C29H32FN7O5/c1-18(39)28(40)37-9-8-26(24(30)15-37)42-25-7-2-19(12-20(25)13-31)27-32-17-33-29(35-27)34-21-3-5-22(6-4-21)36-10-11-41-23(14-36)16-38/h2-7,12,17-18,23-24,26,38-39H,8-11,14-16H2,1H3,(H,32,33,34,35)/t18-,23-,24+,26-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278039
PNG
(2-(((S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-...)
Show SMILES C[C@H]1CN(CCN1C1COC1)c1ccc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(CC3(F)F)C(=O)CO)c(c2)C#N)cc1 |r|
Show InChI InChI=1S/C31H34F2N8O4/c1-20-14-39(10-11-41(20)25-16-44-17-25)24-5-3-23(4-6-24)37-30-36-19-35-29(38-30)21-2-7-26(22(12-21)13-34)45-27-8-9-40(28(43)15-42)18-31(27,32)33/h2-7,12,19-20,25,27,42H,8-11,14-18H2,1H3,(H,35,36,37,38)/t20-,27-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278080
PNG
((S)-2-((1-acetyl-3,3-difluoropiperidin-4-yl)oxy)-5...)
Show SMILES CN1CCC(CC1)c1ccc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(CC3(F)F)C(C)=O)c(c2)C#N)cc1 |r|
Show InChI InChI=1S/C29H31F2N7O2/c1-19(39)38-14-11-26(29(30,31)17-38)40-25-8-5-22(15-23(25)16-32)27-33-18-34-28(36-27)35-24-6-3-20(4-7-24)21-9-12-37(2)13-10-21/h3-8,15,18,21,26H,9-14,17H2,1-2H3,(H,33,34,35,36)/t26-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278104
PNG
(2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES COc1cc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(C[C@H]3F)C(=O)[C@H](C)O)c(c2)C#N)ccc1N1CCC(CC1)N1CCOCC1 |r|
Show InChI InChI=1S/C34H41FN8O5/c1-22(44)33(45)43-12-9-30(27(35)20-43)48-29-6-3-23(17-24(29)19-36)32-37-21-38-34(40-32)39-25-4-5-28(31(18-25)46-2)42-10-7-26(8-11-42)41-13-15-47-16-14-41/h3-6,17-18,21-22,26-27,30,44H,7-16,20H2,1-2H3,(H,37,38,39,40)/t22-,27+,30-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278170
PNG
(2-(((3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-...)
Show SMILES COc1cc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(C[C@H]3F)C(=O)CO)c(c2)C#N)ccc1N1CCN(CC1)C1COC1 |r|
Show InChI InChI=1S/C31H35FN8O5/c1-43-28-13-22(3-4-25(28)39-10-8-38(9-11-39)23-17-44-18-23)36-31-35-19-34-30(37-31)20-2-5-26(21(12-20)14-33)45-27-6-7-40(15-24(27)32)29(42)16-41/h2-5,12-13,19,23-24,27,41H,6-11,15-18H2,1H3,(H,34,35,36,37)/t24-,27+/m1/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278230
PNG
((S)-2-((3,3-difluoro-1-(3-methyl-1H-1,2,4-triazole...)
Show SMILES Cc1n[nH]c(n1)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CC3)C3COC3)n2)C(F)(F)C1 |r|
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278238
PNG
(2-(((S)-3,3-difluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCO[C@@H](CO)C3)n2)C(F)(F)C1 |r|
Show InChI InChI=1S/C29H31F2N7O5/c1-18(40)27(41)38-9-8-25(29(30,31)16-38)43-24-7-2-19(12-20(24)13-32)26-33-17-34-28(36-26)35-21-3-5-22(6-4-21)37-10-11-42-23(14-37)15-39/h2-7,12,17-18,23,25,39-40H,8-11,14-16H2,1H3,(H,33,34,35,36)/t18-,23+,25-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278257
PNG
(2-(((S)-1-((S)-2,3-dihydroxypropanoyl)-3,3-difluor...)
Show SMILES COc1cc(Nc2ncnc(n2)-c2ccc(O[C@H]3CCN(CC3(F)F)C(=O)[C@@H](O)CO)c(c2)C#N)ccn1 |r|
Show InChI InChI=1S/C24H23F2N7O5/c1-37-20-9-16(4-6-28-20)31-23-30-13-29-21(32-23)14-2-3-18(15(8-14)10-27)38-19-5-7-33(12-24(19,25)26)22(36)17(35)11-34/h2-4,6,8-9,13,17,19,34-35H,5,7,11-12H2,1H3,(H,28,29,30,31,32)/t17-,19-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278270
PNG
(2-(((3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-...)
Show SMILES COCC(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(C4CCN(CC4)C=O)c(C)c3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C31H34FN7O4/c1-20-13-24(4-5-25(20)21-7-10-38(19-40)11-8-21)36-31-35-18-34-30(37-31)22-3-6-27(23(14-22)15-33)43-28-9-12-39(16-26(28)32)29(41)17-42-2/h3-6,13-14,18-19,21,26,28H,7-12,16-17H2,1-2H3,(H,34,35,36,37)/t26-,28+/m1/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM278271
PNG
(2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)pip...)
Show SMILES C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(C4CCN(CC4)C=O)c(C)c3)n2)[C@H](F)C1 |r|
Show InChI InChI=1S/C31H34FN7O4/c1-19-13-24(4-5-25(19)21-7-10-38(18-40)11-8-21)36-31-35-17-34-29(37-31)22-3-6-27(23(14-22)15-33)43-28-9-12-39(16-26(28)32)30(42)20(2)41/h3-6,13-14,17-18,20-21,26,28,41H,7-12,16H2,1-2H3,(H,34,35,36,37)/t20-,26+,28-/m0/s1
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University of Rome La Sapienza



Assay Description
Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that m...


J Med Chem 50: 6554-69 (2007)


BindingDB Entry DOI: 10.7270/Q2Q52RXT
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1854 total )  |  Next  |  Last  >>
* indicates data uncertainty>20%