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BDBM92843 Bisanilinopyrimidine, 12a::US9249124, 59

SMILES: Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)-c2nnn[nH]2)n1

InChI Key: InChIKey=GADYBZMYJCZJLX-UHFFFAOYSA-N

Data: 6 IC50  1 Kd

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 6 hits for monomerid = 92843   
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
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM92843
PNG
(Bisanilinopyrimidine, 12a | US9249124, 59)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)-c2nnn[nH]2)n1
Show InChI InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
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Article
PubMed
n/an/a 3.10n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM92843
PNG
(Bisanilinopyrimidine, 12a | US9249124, 59)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)-c2nnn[nH]2)n1
Show InChI InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
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PubMed
n/an/a 226n/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)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM92843
PNG
(Bisanilinopyrimidine, 12a | US9249124, 59)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)-c2nnn[nH]2)n1
Show InChI InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
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US Patent
n/an/a30.100 18n/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM92843
PNG
(Bisanilinopyrimidine, 12a | US9249124, 59)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)-c2nnn[nH]2)n1
Show InChI InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
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US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



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

US Patent


Assay Description
Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM92843
PNG
(Bisanilinopyrimidine, 12a | US9249124, 59)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)-c2nnn[nH]2)n1
Show InChI InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
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US Patent
n/an/a 3.10n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM92843
PNG
(Bisanilinopyrimidine, 12a | US9249124, 59)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)-c2nnn[nH]2)n1
Show InChI InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
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US Patent
n/an/a 3.10n/an/an/an/an/an/a



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)...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)