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BDBM277939 (S)-2-((3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl)oxy)-5-(4-((4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)amino)-1,3,5-triazin-2-yl)benzonitrile::US10040781, Example 161::US10253019, Example 161

SMILES: OCCC(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CC3)C3COC3)n2)C(F)(F)C1

InChI Key: InChIKey=WIMFNFKGCVHWNT-XUESUEPENA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 277939   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM277939
PNG
((S)-2-((3,3-difluoro-1-(3-hydroxypropanoyl)piperid...)
Show SMILES OCCC(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CC3)C3COC3)n2)C(F)(F)C1
Show InChI InChI=1/C31H34F2N8O4/c32-31(33)19-41(28(43)8-14-42)9-7-27(31)45-26-6-1-21(15-22(26)16-34)29-35-20-36-30(38-29)37-23-2-4-24(5-3-23)39-10-12-40(13-11-39)25-17-44-18-25/h1-6,15,20,25,27,42H,7-14,17-19H2,(H,35,36,37,38)/t27-/s2
PDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 2.00E+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)


Article DOI: 10.1021/jm970366v
BindingDB Entry DOI: 10.7270/Q22V2J41
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM277939
PNG
((S)-2-((3,3-difluoro-1-(3-hydroxypropanoyl)piperid...)
Show SMILES OCCC(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CC3)C3COC3)n2)C(F)(F)C1
Show InChI InChI=1/C31H34F2N8O4/c32-31(33)19-41(28(43)8-14-42)9-7-27(31)45-26-6-1-21(15-22(26)16-34)29-35-20-36-30(38-29)37-23-2-4-24(5-3-23)39-10-12-40(13-11-39)25-17-44-18-25/h1-6,15,20,25,27,42H,7-14,17-19H2,(H,35,36,37,38)/t27-/s2
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GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 2.00E+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)


Article DOI: 10.1021/jm970366v
BindingDB Entry DOI: 10.7270/Q22V2J41
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277939
PNG
((S)-2-((3,3-difluoro-1-(3-hydroxypropanoyl)piperid...)
Show SMILES OCCC(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CC3)C3COC3)n2)C(F)(F)C1
Show InChI InChI=1/C31H34F2N8O4/c32-31(33)19-41(28(43)8-14-42)9-7-27(31)45-26-6-1-21(15-22(26)16-34)29-35-20-36-30(38-29)37-23-2-4-24(5-3-23)39-10-12-40(13-11-39)25-17-44-18-25/h1-6,15,20,25,27,42H,7-14,17-19H2,(H,35,36,37,38)/t27-/s2
PDB

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 173n/an/an/an/an/an/a



Gilead Sciences Inc

US Patent


Assay Description
Enzymatic activity of hJAK2 was measured using a LANCE homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that monitors...


US Patent US10253019 (2019)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM277939
PNG
((S)-2-((3,3-difluoro-1-(3-hydroxypropanoyl)piperid...)
Show SMILES OCCC(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CC3)C3COC3)n2)C(F)(F)C1
Show InChI InChI=1/C31H34F2N8O4/c32-31(33)19-41(28(43)8-14-42)9-7-27(31)45-26-6-1-21(15-22(26)16-34)29-35-20-36-30(38-29)37-23-2-4-24(5-3-23)39-10-12-40(13-11-39)25-17-44-18-25/h1-6,15,20,25,27,42H,7-14,17-19H2,(H,35,36,37,38)/t27-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/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 US10253019 (2019)

More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM277939
PNG
((S)-2-((3,3-difluoro-1-(3-hydroxypropanoyl)piperid...)
Show SMILES OCCC(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CC3)C3COC3)n2)C(F)(F)C1
Show InChI InChI=1/C31H34F2N8O4/c32-31(33)19-41(28(43)8-14-42)9-7-27(31)45-26-6-1-21(15-22(26)16-34)29-35-20-36-30(38-29)37-23-2-4-24(5-3-23)39-10-12-40(13-11-39)25-17-44-18-25/h1-6,15,20,25,27,42H,7-14,17-19H2,(H,35,36,37,38)/t27-/s2
Reactome pathway
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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/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 US10253019 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277939
PNG
((S)-2-((3,3-difluoro-1-(3-hydroxypropanoyl)piperid...)
Show SMILES OCCC(=O)N1CC[C@H](Oc2ccc(cc2C#N)-c2ncnc(Nc3ccc(cc3)N3CCN(CC3)C3COC3)n2)C(F)(F)C1
Show InChI InChI=1/C31H34F2N8O4/c32-31(33)19-41(28(43)8-14-42)9-7-27(31)45-26-6-1-21(15-22(26)16-34)29-35-20-36-30(38-29)37-23-2-4-24(5-3-23)39-10-12-40(13-11-39)25-17-44-18-25/h1-6,15,20,25,27,42H,7-14,17-19H2,(H,35,36,37,38)/t27-/s2
PDB

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GoogleScholar
PC cid
PC sid
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Article
US Patent
n/an/a 1.73E+5n/an/an/an/a7.5n/a



Gilead Sciences Inc

US Patent


Assay Description
Enzymatic activity of hJAK2 was measured using a LANCE homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that monitors...


US Patent US10040781 (2018)


Article DOI: 10.1021/jm970366v
BindingDB Entry DOI: 10.7270/Q22V2J41
More data for this
Ligand-Target Pair