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BDBM50059435 CHEMBL3393498

SMILES: CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1

InChI Key:

Data: 1 KI  6 IC50  2 EC50

PDB links: 1 PDB ID matches this monomer.

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 9 hits for monomerid = 50059435   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
PDB
MMDB

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PC sid
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Article
PubMed
990n/an/an/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 in liver microsomes by mechanism based inhibition assay


J Med Chem 58: 362-75 (2015)


Article DOI: 10.1021/jm501326k
BindingDB Entry DOI: 10.7270/Q2T1559D
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
PDB

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n/an/a 1n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scin...


J Med Chem 58: 362-75 (2015)


Article DOI: 10.1021/jm501326k
BindingDB Entry DOI: 10.7270/Q2T1559D
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
PDB
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n/an/a 0.600n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scin...


J Med Chem 58: 362-75 (2015)


Article DOI: 10.1021/jm501326k
BindingDB Entry DOI: 10.7270/Q2T1559D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
PDB

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antibodypedia
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n/an/a 91n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length GST-tagged human Aurora C expressed in baculovirus expression system by Z'LYTE assay


Bioorg Med Chem Lett 27: 4405-4408 (2017)


BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
PDB

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n/an/an/an/a 27n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Aurora B in human HCT116 cells assessed as reduction in histone H3 phosphorylation at S10 residues after 4 hrs by Western blot analysis


Bioorg Med Chem Lett 27: 4405-4408 (2017)


BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
PDB
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n/an/an/an/a 106n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Aurora A auto-phosphorylation in human HCT116 cells after 4 hrs by Western blot analysis


Bioorg Med Chem Lett 27: 4405-4408 (2017)


BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
PDB

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UniProtKB/SwissProt

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PC sid
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UniChem

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PubMed
n/an/a 34n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length His-tagged human Aurora B expressed in baculovirus expression system by Z'LYTE assay


Bioorg Med Chem Lett 27: 4405-4408 (2017)


BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of poly-histidine tagged full length recombinant aurora C (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scin...


J Med Chem 58: 362-75 (2015)


Article DOI: 10.1021/jm501326k
BindingDB Entry DOI: 10.7270/Q2T1559D
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM50059435
PNG
(CHEMBL3393498)
Show SMILES CCOC(=O)c1[nH]cc2[C@@H](C3=C(CCCC3=O)Nc12)c1cccc(Oc2nc3ccccc3[nH]2)c1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem

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PDB
PubMed
n/an/a 75n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length His-tagged human Aurora A expressed in baculovirus expression system by Z'LYTE assay


Bioorg Med Chem Lett 27: 4405-4408 (2017)


BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)