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2 similar compounds to monomer 116812

Compile data set for download or QSAR
Wt: 486.5
BDBM116829
Wt: 500.5
BDBM116740

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 116829,116740   
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
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM116740
PNG
(US8637532, 450)
Show SMILES CN(C)CCC(Nc1ncnc2c(cccc12)C(N)=O)c1cccc(NC(O)c2cc(n[nH]2)C2CC2)c1
Show InChI InChI=1S/C27H32N8O2/c1-35(2)12-11-21(32-26-20-8-4-7-19(25(28)36)24(20)29-15-30-26)17-5-3-6-18(13-17)31-27(37)23-14-22(33-34-23)16-9-10-16/h3-8,13-16,21,27,31,37H,9-12H2,1-2H3,(H2,28,36)(H,33,34)(H,29,30,32)
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PC sid
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US Patent
n/an/a 43n/an/an/an/a7.525



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compo...


US Patent US8637532 (2014)


BindingDB Entry DOI: 10.7270/Q21G0JZX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM116740
PNG
(US8637532, 450)
Show SMILES CN(C)CCC(Nc1ncnc2c(cccc12)C(N)=O)c1cccc(NC(O)c2cc(n[nH]2)C2CC2)c1
Show InChI InChI=1S/C27H32N8O2/c1-35(2)12-11-21(32-26-20-8-4-7-19(25(28)36)24(20)29-15-30-26)17-5-3-6-18(13-17)31-27(37)23-14-22(33-34-23)16-9-10-16/h3-8,13-16,21,27,31,37H,9-12H2,1-2H3,(H2,28,36)(H,33,34)(H,29,30,32)
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PC cid
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US Patent
n/an/a 1.10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzym...


US Patent US8637532 (2014)


BindingDB Entry DOI: 10.7270/Q21G0JZX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM116829
PNG
(US8637532, 555)
Show SMILES CNCCC(Nc1ncnc2c(cccc12)C(N)=O)c1cccc(NC(O)c2cc(n[nH]2)C2CC2)c1
Show InChI InChI=1S/C26H30N8O2/c1-28-11-10-20(32-25-19-7-3-6-18(24(27)35)23(19)29-14-30-25)16-4-2-5-17(12-16)31-26(36)22-13-21(33-34-22)15-8-9-15/h2-7,12-15,20,26,28,31,36H,8-11H2,1H3,(H2,27,35)(H,33,34)(H,29,30,32)
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PC cid
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US Patent
n/an/a 0.310n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzym...


US Patent US8637532 (2014)


BindingDB Entry DOI: 10.7270/Q21G0JZX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM116740
PNG
(US8637532, 450)
Show SMILES CN(C)CCC(Nc1ncnc2c(cccc12)C(N)=O)c1cccc(NC(O)c2cc(n[nH]2)C2CC2)c1
Show InChI InChI=1S/C27H32N8O2/c1-35(2)12-11-21(32-26-20-8-4-7-19(25(28)36)24(20)29-15-30-26)17-5-3-6-18(13-17)31-27(37)23-14-22(33-34-23)16-9-10-16/h3-8,13-16,21,27,31,37H,9-12H2,1-2H3,(H2,28,36)(H,33,34)(H,29,30,32)
PDB
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PC cid
PC sid
UniChem

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US Patent
n/an/a 0.440n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzym...


US Patent US8637532 (2014)


BindingDB Entry DOI: 10.7270/Q21G0JZX
More data for this
Ligand-Target Pair