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BDBM50379364 CHEMBL2011942

SMILES: NC(=O)c1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1

InChI Key: InChIKey=IUDBEIQBJIEKNX-UHFFFAOYSA-N

Data: 4 IC50  1 EC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50379364   
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
Aurora kinase B


(Homo sapiens (Human))
BDBM50379364
PNG
(CHEMBL2011942)
Show SMILES NC(=O)c1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H37N7O3/c29-25(36)22-18-32-27-24(23(22)30-12-5-13-31-28(37)20-6-4-7-20)33-26(34-27)19-8-10-21(11-9-19)38-17-16-35-14-2-1-3-15-35/h8-11,18,20H,1-7,12-17H2,(H2,29,36)(H,31,37)(H2,30,32,33,34)
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n/an/a 478n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase


Bioorg Med Chem Lett 22: 2063-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50379364
PNG
(CHEMBL2011942)
Show SMILES NC(=O)c1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H37N7O3/c29-25(36)22-18-32-27-24(23(22)30-12-5-13-31-28(37)20-6-4-7-20)33-26(34-27)19-8-10-21(11-9-19)38-17-16-35-14-2-1-3-15-35/h8-11,18,20H,1-7,12-17H2,(H2,29,36)(H,31,37)(H2,30,32,33,34)
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n/an/an/an/a 1.46E+3n/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gen...


Bioorg Med Chem Lett 22: 2063-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50379364
PNG
(CHEMBL2011942)
Show SMILES NC(=O)c1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H37N7O3/c29-25(36)22-18-32-27-24(23(22)30-12-5-13-31-28(37)20-6-4-7-20)33-26(34-27)19-8-10-21(11-9-19)38-17-16-35-14-2-1-3-15-35/h8-11,18,20H,1-7,12-17H2,(H2,29,36)(H,31,37)(H2,30,32,33,34)
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n/an/a 9.41E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 22: 2063-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))
BDBM50379364
PNG
(CHEMBL2011942)
Show SMILES NC(=O)c1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H37N7O3/c29-25(36)22-18-32-27-24(23(22)30-12-5-13-31-28(37)20-6-4-7-20)33-26(34-27)19-8-10-21(11-9-19)38-17-16-35-14-2-1-3-15-35/h8-11,18,20H,1-7,12-17H2,(H2,29,36)(H,31,37)(H2,30,32,33,34)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay


Bioorg Med Chem Lett 22: 2063-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50379364
PNG
(CHEMBL2011942)
Show SMILES NC(=O)c1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H37N7O3/c29-25(36)22-18-32-27-24(23(22)30-12-5-13-31-28(37)20-6-4-7-20)33-26(34-27)19-8-10-21(11-9-19)38-17-16-35-14-2-1-3-15-35/h8-11,18,20H,1-7,12-17H2,(H2,29,36)(H,31,37)(H2,30,32,33,34)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay


Bioorg Med Chem Lett 22: 2063-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74
More data for this
Ligand-Target Pair