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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase Aurora' and Ligand = 'BDBM158154'   
Target
(Institution)
LigandTarget
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
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM158154
PNG
(US9029356, 11 | US9255087, 11)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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PubMed
n/an/a 215n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of AUR2 (unknown origin) in presence of gamma33-ATP


J Med Chem 59: 3392-408 (2016)

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


(Homo sapiens (human))
BDBM158154
PNG
(US9029356, 11 | US9255087, 11)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
PDB
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KEGG

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PC sid
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US Patent
n/an/a 338n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
The kinase buffer was composed of 50 mM HEPES, pH 7.0, 10 mM MnCl2, 1 mM DTT, 3 microM Na3VO4, and 0.2 mg/mL BSA. The kinase assay was run with an en...


US Patent US9255087 (2016)

More data for this
Ligand-Target Pair