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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Inhibitor of NF-kappa-B kinase (IKK)' and Ligand = 'BDBM50350908'   
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 NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50350908
PNG
(CHEMBL520308)
Show SMILES CN(CCO)S(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(C)cc12
Show InChI InChI=1S/C17H19N3O3S/c1-12-11-16-15(7-8-18-17(16)19-12)13-3-5-14(6-4-13)24(22,23)20(2)9-10-21/h3-8,11,21H,9-10H2,1-2H3,(H,18,19)
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n/an/a 15n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50350908
PNG
(CHEMBL520308)
Show SMILES CN(CCO)S(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(C)cc12
Show InChI InChI=1S/C17H19N3O3S/c1-12-11-16-15(7-8-18-17(16)19-12)13-3-5-14(6-4-13)24(22,23)20(2)9-10-21/h3-8,11,21H,9-10H2,1-2H3,(H,18,19)
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n/an/a 39.8n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK2 in presence of 1 uM ATP


Bioorg Med Chem Lett 22: 5222-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.065
BindingDB Entry DOI: 10.7270/Q29W0GM7
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50350908
PNG
(CHEMBL520308)
Show SMILES CN(CCO)S(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(C)cc12
Show InChI InChI=1S/C17H19N3O3S/c1-12-11-16-15(7-8-18-17(16)19-12)13-3-5-14(6-4-13)24(22,23)20(2)9-10-21/h3-8,11,21H,9-10H2,1-2H3,(H,18,19)
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n/an/a 40n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate


Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50350908
PNG
(CHEMBL520308)
Show SMILES CN(CCO)S(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(C)cc12
Show InChI InChI=1S/C17H19N3O3S/c1-12-11-16-15(7-8-18-17(16)19-12)13-3-5-14(6-4-13)24(22,23)20(2)9-10-21/h3-8,11,21H,9-10H2,1-2H3,(H,18,19)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50350908
PNG
(CHEMBL520308)
Show SMILES CN(CCO)S(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(C)cc12
Show InChI InChI=1S/C17H19N3O3S/c1-12-11-16-15(7-8-18-17(16)19-12)13-3-5-14(6-4-13)24(22,23)20(2)9-10-21/h3-8,11,21H,9-10H2,1-2H3,(H,18,19)
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n/an/a 794n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK2 in human A549 cells assessed as inhibition of TNFalpha-induced NFKB activation


Bioorg Med Chem Lett 22: 5222-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.065
BindingDB Entry DOI: 10.7270/Q29W0GM7
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50350908
PNG
(CHEMBL520308)
Show SMILES CN(CCO)S(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(C)cc12
Show InChI InChI=1S/C17H19N3O3S/c1-12-11-16-15(7-8-18-17(16)19-12)13-3-5-14(6-4-13)24(22,23)20(2)9-10-21/h3-8,11,21H,9-10H2,1-2H3,(H,18,19)
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n/an/a 3.16E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK1


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50350908
PNG
(CHEMBL520308)
Show SMILES CN(CCO)S(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(C)cc12
Show InChI InChI=1S/C17H19N3O3S/c1-12-11-16-15(7-8-18-17(16)19-12)13-3-5-14(6-4-13)24(22,23)20(2)9-10-21/h3-8,11,21H,9-10H2,1-2H3,(H,18,19)
PDB

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PubMed
n/an/a 3.16E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK1 in presence of 1 uM ATP


Bioorg Med Chem Lett 22: 5222-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.065
BindingDB Entry DOI: 10.7270/Q29W0GM7
More data for this
Ligand-Target Pair