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BDBM116770 US8637532, 487

SMILES: COCCC(Nc1ncnc2c(cccc12)C(N)=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1

InChI Key: InChIKey=IHDFFGIONOKCLR-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 116770   
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))
BDBM116770
PNG
(US8637532, 487)
Show SMILES COCCC(Nc1ncnc2c(cccc12)C(N)=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1
Show InChI InChI=1S/C27H27N5O4/c1-35-14-13-23(32-26-22-8-4-7-21(25(28)33)24(22)29-16-30-26)18-5-3-6-19(15-18)31-27(34)17-9-11-20(36-2)12-10-17/h3-12,15-16,23H,13-14H2,1-2H3,(H2,28,33)(H,31,34)(H,29,30,32)
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PC sid
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Similars

US Patent
n/an/a 66n/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
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM116770
PNG
(US8637532, 487)
Show SMILES COCCC(Nc1ncnc2c(cccc12)C(N)=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1
Show InChI InChI=1S/C27H27N5O4/c1-35-14-13-23(32-26-22-8-4-7-21(25(28)33)24(22)29-16-30-26)18-5-3-6-19(15-18)31-27(34)17-9-11-20(36-2)12-10-17/h3-12,15-16,23H,13-14H2,1-2H3,(H2,28,33)(H,31,34)(H,29,30,32)
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US Patent
n/an/a 9.60E+4n/an/an/an/a7.530



Merck Patent GmbH

US Patent


Assay Description
The kinase assay is performed as 384-well Flashplate assay (PerkinElmer LAS Germany GmbH). 3.4 nM His6-PDK1(Delta 1-50) (PDK1 that has a His-tag cons...


US Patent US8637532 (2014)


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


(Homo sapiens (Human))
BDBM116770
PNG
(US8637532, 487)
Show SMILES COCCC(Nc1ncnc2c(cccc12)C(N)=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1
Show InChI InChI=1S/C27H27N5O4/c1-35-14-13-23(32-26-22-8-4-7-21(25(28)33)24(22)29-16-30-26)18-5-3-6-19(15-18)31-27(34)17-9-11-20(36-2)12-10-17/h3-12,15-16,23H,13-14H2,1-2H3,(H2,28,33)(H,31,34)(H,29,30,32)
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PC cid
PC sid
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US Patent
n/an/a 0.940n/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))
BDBM116770
PNG
(US8637532, 487)
Show SMILES COCCC(Nc1ncnc2c(cccc12)C(N)=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1
Show InChI InChI=1S/C27H27N5O4/c1-35-14-13-23(32-26-22-8-4-7-21(25(28)33)24(22)29-16-30-26)18-5-3-6-19(15-18)31-27(34)17-9-11-20(36-2)12-10-17/h3-12,15-16,23H,13-14H2,1-2H3,(H2,28,33)(H,31,34)(H,29,30,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 0.420n/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