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BDBM50379499 CHEMBL2012411

SMILES: COC[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cn1C

InChI Key: InChIKey=CPGPEVNIOCXOPN-QXGSTGNESA-N

Data: 3 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50379499   
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
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50379499
PNG
(CHEMBL2012411)
Show SMILES COC[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cn1C |r|
Show InChI InChI=1S/C23H29N7O2/c1-28-12-17(9-20(28)22(31)29-5-3-4-18(29)13-32-2)26-23-24-10-16-11-25-30(21(16)27-23)19-7-14-6-15(14)8-19/h9-12,14-15,18-19H,3-8,13H2,1-2H3,(H,24,26,27)/t14-,15+,18-,19-/m0/s1
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PC sid
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n/an/a 22n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 22: 2070-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.019
BindingDB Entry DOI: 10.7270/Q2833T1N
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50379499
PNG
(CHEMBL2012411)
Show SMILES COC[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cn1C |r|
Show InChI InChI=1S/C23H29N7O2/c1-28-12-17(9-20(28)22(31)29-5-3-4-18(29)13-32-2)26-23-24-10-16-11-25-30(21(16)27-23)19-7-14-6-15(14)8-19/h9-12,14-15,18-19H,3-8,13H2,1-2H3,(H,24,26,27)/t14-,15+,18-,19-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


Bioorg Med Chem Lett 22: 2070-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.019
BindingDB Entry DOI: 10.7270/Q2833T1N
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50379499
PNG
(CHEMBL2012411)
Show SMILES COC[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cn1C |r|
Show InChI InChI=1S/C23H29N7O2/c1-28-12-17(9-20(28)22(31)29-5-3-4-18(29)13-32-2)26-23-24-10-16-11-25-30(21(16)27-23)19-7-14-6-15(14)8-19/h9-12,14-15,18-19H,3-8,13H2,1-2H3,(H,24,26,27)/t14-,15+,18-,19-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora B kinase


Bioorg Med Chem Lett 22: 2070-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.019
BindingDB Entry DOI: 10.7270/Q2833T1N
More data for this
Ligand-Target Pair