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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Inhibitor of NF-kappa-B kinase (IKK)' and Ligand = 'BDBM50138400'   
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))
BDBM50138400
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C21H20N6O2S/c22-15-16-1-5-18(6-2-16)25-21-24-10-9-20(26-21)17-3-7-19(8-4-17)30(28,29)27-13-11-23-12-14-27/h1-10,23H,11-14H2,(H,24,25,26)
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n/an/a 44n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138400
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C21H20N6O2S/c22-15-16-1-5-18(6-2-16)25-21-24-10-9-20(26-21)17-3-7-19(8-4-17)30(28,29)27-13-11-23-12-14-27/h1-10,23H,11-14H2,(H,24,25,26)
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n/an/a 44n/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))
BDBM50138400
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C21H20N6O2S/c22-15-16-1-5-18(6-2-16)25-21-24-10-9-20(26-21)17-3-7-19(8-4-17)30(28,29)27-13-11-23-12-14-27/h1-10,23H,11-14H2,(H,24,25,26)
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n/an/a 44n/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))
BDBM50138400
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C21H20N6O2S/c22-15-16-1-5-18(6-2-16)25-21-24-10-9-20(26-21)17-3-7-19(8-4-17)30(28,29)27-13-11-23-12-14-27/h1-10,23H,11-14H2,(H,24,25,26)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair