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PubMed code 25027934

Compile data set for download or QSAR
Found 4 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))		BDBM50051115
PNG
(CHEMBL3318173)
Show SMILES [H][C@@]12[#6]C([#6])([#6])[#6]-[#6@@H](-[#8]-[#6](=O)\[#6]=[#6](/[#6])-[#6])[C@@]1([#6]-[#6][C@]1([#6])[#6]2=[#6]-[#6][C@]2([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8]-[#6](=O)-c4cccc(-[#8]-[#6])c4)C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]12[#6])[#6](-[#8])=O |r,t:22|
Show InChI InChI=1S/C43H60O7/c1-26(2)22-35(44)49-34-25-38(3,4)24-30-29-14-15-32-40(7)18-17-33(50-36(45)27-12-11-13-28(23-27)48-10)39(5,6)31(40)16-19-42(32,9)41(29,8)20-21-43(30,34)37(46)47/h11-14,22-23,30-34H,15-21,24-25H2,1-10H3,(H,46,47)/t30-,31-,32+,33-,34+,40-,41+,42+,43-/m0/s1
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n/an/a 1.36E+3n/an/an/an/an/an/a



Jaypee University of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay

Bioorg Med Chem Lett 24: 3814-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.068
BindingDB Entry DOI: 10.7270/Q2P270SG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50051114
PNG
(CHEMBL3318175)
Show SMILES [H][C@@]12[#6]C([#6])([#6])[#6]-[#6@@H](-[#8]-[#6](=O)\[#6]=[#6](/[#6])-[#6])[C@@]1([#6]-[#6][C@]1([#6])[#6]2=[#6]-[#6][C@]2([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8]-[#6](=O)-c4ccc(Cl)cc4)C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]12[#6])[#6](-[#8])=O |r,t:22|
Show InChI InChI=1S/C42H57ClO6/c1-25(2)22-34(44)48-33-24-37(3,4)23-29-28-14-15-31-39(7)18-17-32(49-35(45)26-10-12-27(43)13-11-26)38(5,6)30(39)16-19-41(31,9)40(28,8)20-21-42(29,33)36(46)47/h10-14,22,29-33H,15-21,23-24H2,1-9H3,(H,46,47)/t29-,30-,31+,32-,33+,39-,40+,41+,42-/m0/s1
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n/an/a 1.54E+3n/an/an/an/an/an/a



Jaypee University of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay

Bioorg Med Chem Lett 24: 3814-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.068
BindingDB Entry DOI: 10.7270/Q2P270SG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50447844
PNG
(CHEMBL3114511)
Show SMILES C\C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(O)=O |r,t:14|
Show InChI InChI=1S/C35H54O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-27,36H,12-20H2,1-9H3,(H,38,39)/b21-10+/t23-,24-,25+,26-,27+,32-,33+,34+,35-/m0/s1
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n/an/a 2.62E+3n/an/an/an/an/an/a



Jaypee University of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay

Bioorg Med Chem Lett 24: 3814-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.068
BindingDB Entry DOI: 10.7270/Q2P270SG
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50447843
PNG
(Reduced Lantadene B)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6](=O)-[#8]-[#6@@H]1-[#6]C([#6])([#6])[#6]-[#6@H]2-[#6]3=[#6]-[#6]-[#6@@H]4[C@@]5([#6])[#6]-[#6]-[#6@H](-[#8])C([#6])([#6])[#6@@H]5-[#6]-[#6][C@@]4([#6])[C@]3([#6])[#6]-[#6][C@@]12[#6](-[#8])=O |r,t:14|
Show InChI InChI=1S/C35H54O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-27,36H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,26-,27+,32-,33+,34+,35-/m0/s1
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n/an/a 4.24E+3n/an/an/an/an/an/a



Jaypee University of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay

Bioorg Med Chem Lett 24: 3814-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.068
BindingDB Entry DOI: 10.7270/Q2P270SG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%