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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Inhibitor of nuclear factor kappa-B kinase subunit epsilon' and Ligand = 'BDBM278257'   
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))
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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UniProtKB/SwissProt

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GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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))
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
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.00E+3n/an/an/an/a7.0n/a



Gilead Sciences, Inc.

US Patent


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


US Patent US10040781 (2018)


BindingDB Entry DOI: 10.7270/Q22V2J41
More data for this
Ligand-Target Pair