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BDBM92800 Bisanilinopyrimidine, 3o::US9249124, 16

SMILES: OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1

InChI Key: InChIKey=BLFRZPJRKJLHGU-UHFFFAOYSA-N

Data: 3 IC50

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 3 hits for monomerid = 92800   
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))
BDBM92800
PNG
(Bisanilinopyrimidine, 3o | US9249124, 16)
Show SMILES OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
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PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 0.800n/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))
BDBM92800
PNG
(Bisanilinopyrimidine, 3o | US9249124, 16)
Show SMILES OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
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PDB
n/an/a 0.800n/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))
BDBM92800
PNG
(Bisanilinopyrimidine, 3o | US9249124, 16)
Show SMILES OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem

Similars

PDB
n/an/a 0.800n/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)