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BDBM87052 Bisanilinopyrimidine inhibitor, 6::Bisanilinopyrimidine, 6a::US9249124, 24

SMILES: OC(=O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1

InChI Key: InChIKey=DSRXYFSONVBAKS-UHFFFAOYSA-N

Data: 5 IC50  2 Kd  1 ITC

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 5 hits for monomerid = 87052   
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
Aurora kinase A


(Homo sapiens (human))
BDBM87052
PNG
(Bisanilinopyrimidine inhibitor, 6 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1
Show InChI InChI=1S/C17H13FN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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Article
PubMed
n/an/a 3.70 16n/an/an/a7.425



Moffitt Cancer Center and Research Institute



Assay Description
The formation of ADP from ATP was quantified using a coupled enzyme assay (DiscoverX) in with a fluorescent resorufin dye is generated from the inter...


ACS Chem Biol 7: 698-706 (2012)


Article DOI: 10.1021/cb200508b
BindingDB Entry DOI: 10.7270/Q2PK0DRH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (human))
BDBM87052
PNG
(Bisanilinopyrimidine inhibitor, 6 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1
Show InChI InChI=1S/C17H13FN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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Article
PubMed
n/an/a 3.70n/an/an/an/an/an/a



Moffitt Cancer Center



Assay Description
In vitro enzyme activity assay using Aurora Kinase A.


J Med Chem 55: 7392-416 (2012)


Article DOI: 10.1021/jm300334d
BindingDB Entry DOI: 10.7270/Q2V986NH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (human))
BDBM87052
PNG
(Bisanilinopyrimidine inhibitor, 6 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1
Show InChI InChI=1S/C17H13FN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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US Patent
n/an/a 3.70 16n/an/an/a7.4n/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
The binding of inhibitors to Aurora A kinase was analyzed with a MicroCal iTC200 titration calorimeter (GE Healthcare, Piscataway, N.J.). The protein...


US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (human))
BDBM87052
PNG
(Bisanilinopyrimidine inhibitor, 6 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1
Show InChI InChI=1S/C17H13FN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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US Patent
n/an/a 3.70n/an/an/an/a7.418



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Aurora A was exchanged into 50 mM phosphate buffer (pH 7.4) including 1 mM DTT via PD-10 columns and was concentrated to 20 mg mL-1 using Amicon Ultr...


US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (human))
BDBM87052
PNG
(Bisanilinopyrimidine inhibitor, 6 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1
Show InChI InChI=1S/C17H13FN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PC sid
PDB
UniChem

Patents


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PDB
US Patent
n/an/a 3.70n/an/an/an/a7.425



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Reactions were carried out at room temperature in 15 mM HEPES buffer (pH 7.4) containing 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 5% (v/v)...


US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 87052
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Serine/threonine-protein kinase Aurora-A

(Homo sapiens (human))
BDBM87052
JPEG
(Bisanilinopyrimidine inhibitor, 6 | Bisanilinopyri...)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/a-6.20-17.0n/a7.4025



Moffitt Cancer Center and Research Institute





ACS Chem Biol 7: 698-706 (2012)