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PubMed code 15911271

Compile data set for download or QSAR
Found 22 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 beta


(Homo sapiens (Human))
BDBM26078
PNG
(2-(carbamoylamino)-5-{2-[5-(hydroxymethyl)thiophen...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1csc(CO)c1
Show InChI InChI=1S/C13H11N3O3S2/c14-11(18)10-4-8(21-12(10)16-13(15)19)2-1-7-3-9(5-17)20-6-7/h3-4,6,17H,5H2,(H2,14,18)(H3,15,16,19)
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n/an/a 195n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26087
PNG
(2-(carbamoylamino)-5-(2-cyclopropylethynyl)thiophe...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#CC1CC1
Show InChI InChI=1S/C11H11N3O2S/c12-9(15)8-5-7(4-3-6-1-2-6)17-10(8)14-11(13)16/h5-6H,1-2H2,(H2,12,15)(H3,13,14,16)
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n/an/a 273n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26086
PNG
(2-(carbamoylamino)-5-[2-(3-hydroxyphenyl)ethynyl]t...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1cccc(O)c1
Show InChI InChI=1S/C14H11N3O3S/c15-12(19)11-7-10(21-13(11)17-14(16)20)5-4-8-2-1-3-9(18)6-8/h1-3,6-7,18H,(H2,15,19)(H3,16,17,20)
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n/an/a 303n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26082
PNG
(2-(carbamoylamino)-5-[2-(3-fluorophenyl)ethynyl]th...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1cccc(F)c1
Show InChI InChI=1S/C14H10FN3O2S/c15-9-3-1-2-8(6-9)4-5-10-7-11(12(16)19)13(21-10)18-14(17)20/h1-3,6-7H,(H2,16,19)(H3,17,18,20)
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n/an/a 331n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26081
PNG
(2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethy...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1csc(c1)C#N
Show InChI InChI=1S/C13H8N4O2S2/c14-5-9-3-7(6-20-9)1-2-8-4-10(11(15)18)12(21-8)17-13(16)19/h3-4,6H,(H2,15,18)(H3,16,17,19)
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n/an/a 333n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26077
PNG
(2-(carbamoylamino)-5-[2-(thiophen-3-yl)ethynyl]thi...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1ccsc1
Show InChI InChI=1S/C12H9N3O2S2/c13-10(16)9-5-8(19-11(9)15-12(14)17)2-1-7-3-4-18-6-7/h3-6H,(H2,13,16)(H3,14,15,17)
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n/an/a 420n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26097
PNG
(2-(carbamoylamino)-5-[2-(3-methanesulfonamidopheny...)
Show SMILES CS(=O)(=O)Nc1cccc(c1)C#Cc1cc(C(N)=O)c(NC(N)=O)s1
Show InChI InChI=1S/C15H14N4O4S2/c1-25(22,23)19-10-4-2-3-9(7-10)5-6-11-8-12(13(16)20)14(24-11)18-15(17)21/h2-4,7-8,19H,1H3,(H2,16,20)(H3,17,18,21)
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n/an/a 454n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26079
PNG
(2-(carbamoylamino)-5-{2-[5-(1-hydroxypropyl)thioph...)
Show SMILES CCC(O)c1cc(cs1)C#Cc1cc(C(N)=O)c(NC(N)=O)s1
Show InChI InChI=1S/C15H15N3O3S2/c1-2-11(19)12-5-8(7-22-12)3-4-9-6-10(13(16)20)14(23-9)18-15(17)21/h5-7,11,19H,2H2,1H3,(H2,16,20)(H3,17,18,21)
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n/an/a 465n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26090
PNG
(5-acetylenyl-3-thiophenecarboxamide, 1n | N-(3-{2-...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1cccc(NC(=O)c2cccnc2)c1
Show InChI InChI=1S/C20H15N5O3S/c21-17(26)16-10-15(29-19(16)25-20(22)28)7-6-12-3-1-5-14(9-12)24-18(27)13-4-2-8-23-11-13/h1-5,8-11H,(H2,21,26)(H,24,27)(H3,22,25,28)
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n/an/a 557n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26080
PNG
(2-(carbamoylamino)-5-{2-[5-(1-hydroxy-2-methylprop...)
Show SMILES CC(C)C(O)c1cc(cs1)C#Cc1cc(C(N)=O)c(NC(N)=O)s1
Show InChI InChI=1S/C16H17N3O3S2/c1-8(2)13(20)12-5-9(7-23-12)3-4-10-6-11(14(17)21)15(24-10)19-16(18)22/h5-8,13,20H,1-2H3,(H2,17,21)(H3,18,19,22)
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n/an/a 563n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26083
PNG
(2-(carbamoylamino)-5-[2-(2-fluorophenyl)ethynyl]th...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1ccccc1F
Show InChI InChI=1S/C14H10FN3O2S/c15-11-4-2-1-3-8(11)5-6-9-7-10(12(16)19)13(21-9)18-14(17)20/h1-4,7H,(H2,16,19)(H3,17,18,20)
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n/an/a 620n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26092
PNG
(5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1cccc(NC(=O)c2ccccc2)c1
Show InChI InChI=1S/C21H16N4O3S/c22-18(26)17-12-16(29-20(17)25-21(23)28)10-9-13-5-4-8-15(11-13)24-19(27)14-6-2-1-3-7-14/h1-8,11-12H,(H2,22,26)(H,24,27)(H3,23,25,28)
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n/an/a 704n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26088
PNG
(5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thi...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1cccc(N)c1
Show InChI InChI=1S/C14H12N4O2S/c15-9-3-1-2-8(6-9)4-5-10-7-11(12(16)19)13(21-10)18-14(17)20/h1-3,6-7H,15H2,(H2,16,19)(H3,17,18,20)
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n/an/a 709n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26085
PNG
(2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]th...)
Show SMILES Cc1ccccc1C#Cc1cc(C(N)=O)c(NC(N)=O)s1
Show InChI InChI=1S/C15H13N3O2S/c1-9-4-2-3-5-10(9)6-7-11-8-12(13(16)19)14(21-11)18-15(17)20/h2-5,8H,1H3,(H2,16,19)(H3,17,18,20)
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n/an/a 716n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26093
PNG
(2-(carbamoylamino)-5-[2-(3-acetamidophenyl)ethynyl...)
Show SMILES CC(=O)Nc1cccc(c1)C#Cc1cc(C(N)=O)c(NC(N)=O)s1
Show InChI InChI=1S/C16H14N4O3S/c1-9(21)19-11-4-2-3-10(7-11)5-6-12-8-13(14(17)22)15(24-12)20-16(18)23/h2-4,7-8H,1H3,(H2,17,22)(H,19,21)(H3,18,20,23)
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n/an/a 964n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26094
PNG
(2-(carbamoylamino)-5-{2-[3-(2,2,2-trifluoroacetami...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1cccc(NC(=O)C(F)(F)F)c1
Show InChI InChI=1S/C16H11F3N4O3S/c17-16(18,19)14(25)22-9-3-1-2-8(6-9)4-5-10-7-11(12(20)24)13(27-10)23-15(21)26/h1-3,6-7H,(H2,20,24)(H,22,25)(H3,21,23,26)
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n/an/a 980n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26084
PNG
(2-(carbamoylamino)-5-[2-(2-chlorophenyl)ethynyl]th...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1ccccc1Cl
Show InChI InChI=1S/C14H10ClN3O2S/c15-11-4-2-1-3-8(11)5-6-9-7-10(12(16)19)13(21-9)18-14(17)20/h1-4,7H,(H2,16,19)(H3,17,18,20)
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n/an/a 1.01E+3n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26091
PNG
(5-acetylenyl-3-thiophenecarboxamide, 1o | N-(3-{2-...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1cccc(NC(=O)c2ccncc2)c1
Show InChI InChI=1S/C20H15N5O3S/c21-17(26)16-11-15(29-19(16)25-20(22)28)5-4-12-2-1-3-14(10-12)24-18(27)13-6-8-23-9-7-13/h1-3,6-11H,(H2,21,26)(H,24,27)(H3,22,25,28)
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n/an/a 1.85E+3n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26095
PNG
(2-(carbamoylamino)-5-(2-{3-[2-(dimethylamino)aceta...)
Show SMILES CN(C)CC(=O)Nc1cccc(c1)C#Cc1cc(C(N)=O)c(NC(N)=O)s1
Show InChI InChI=1S/C18H19N5O3S/c1-23(2)10-15(24)21-12-5-3-4-11(8-12)6-7-13-9-14(16(19)25)17(27-13)22-18(20)26/h3-5,8-9H,10H2,1-2H3,(H2,19,25)(H,21,24)(H3,20,22,26)
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n/an/a 1.88E+3n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26096
PNG
(5-acetylenyl-3-thiophenecarboxamide, 1t | methyl N...)
Show SMILES COC(=O)NCCC(=O)Nc1cccc(c1)C#Cc1cc(C(N)=O)c(NC(N)=O)s1
Show InChI InChI=1S/C19H19N5O5S/c1-29-19(28)22-8-7-15(25)23-12-4-2-3-11(9-12)5-6-13-10-14(16(20)26)17(30-13)24-18(21)27/h2-4,9-10H,7-8H2,1H3,(H2,20,26)(H,22,28)(H,23,25)(H3,21,24,27)
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n/an/a 4.40E+3n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26098
PNG
(3-amino-5-(thiophen-3-yl)thiophene-2-carboxamide |...)
Show SMILES NC(=O)c1sc(cc1N)-c1ccsc1
Show InChI InChI=1S/C9H8N2OS2/c10-6-3-7(5-1-2-13-4-5)14-8(6)9(11)12/h1-4H,10H2,(H2,11,12)
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n/an/a 1.12E+4n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM26089
PNG
(5-acetylenyl-3-thiophenecarboxamide, 1m | N-(3-{2-...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)C#Cc1cccc(NC(=O)c2ccccn2)c1
Show InChI InChI=1S/C20H15N5O3S/c21-17(26)15-11-14(29-19(15)25-20(22)28)8-7-12-4-3-5-13(10-12)24-18(27)16-6-1-2-9-23-16/h1-6,9-11H,(H2,21,26)(H,24,27)(H3,22,25,28)
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n/an/a>2.00E+4n/an/an/an/a7.625



Pfizer



Assay Description
The inhibitory effect of test compounds on kinase activity was measured using a biotinylated I-Kappa-B-alpha peptide and increasing doses of inhibito...


Bioorg Med Chem Lett 15: 2870-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.090
BindingDB Entry DOI: 10.7270/Q2T72FRG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%