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PubMed code 22248356

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aurora kinase A


(Homo sapiens (human))
BDBM87054
PNG
(Bisanilinopyrimidine inhibitor, 8 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
Show InChI InChI=1S/C17H13BrN4O2/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 2.10 13n/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))
BDBM87053
PNG
(Bisanilinopyrimidine inhibitor, 7 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H13ClN4O2/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 2.5 15n/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))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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Article
PubMed
n/an/a 2.80 17n/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 3.70 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))
BDBM87048
PNG
(Bisanilinopyrimidine inhibitor, 2 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(O)=O)n2)cc1
Show InChI InChI=1S/C18H14N4O4/c23-16(24)11-5-7-12(8-6-11)20-18-19-10-9-15(22-18)21-14-4-2-1-3-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
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Article
PubMed
n/an/a 6.10 34n/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))
BDBM87047
PNG
(Bisanilinopyrimidine inhibitor, 1 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
Show InChI InChI=1S/C17H14N4O2/c22-16(23)12-6-8-14(9-7-12)20-17-18-11-10-15(21-17)19-13-4-2-1-3-5-13/h1-11H,(H,22,23)(H2,18,19,20,21)
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Article
PubMed
n/an/a 10 39n/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))
BDBM87051
PNG
(Bisanilinopyrimidine inhibitor, 5 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(F)(F)F)n2)cc1
Show InChI InChI=1S/C18H13F3N4O3/c19-18(20,21)28-14-4-2-1-3-13(14)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)
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Article
PubMed
n/an/a 28 40n/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))
BDBM87050
PNG
(Bisanilinopyrimidine inhibitor, 4 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1
Show InChI InChI=1S/C18H13F3N4O2/c19-18(20,21)13-3-1-2-4-14(13)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)
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Article
PubMed
n/an/a 35 49n/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))
BDBM87055
PNG
(Bisanilinopyrimidine inhibitor, 9 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1
Show InChI InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)
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Article
PubMed
n/an/a 43 51n/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))
BDBM87049
PNG
(Bisanilinopyrimidine inhibitor, 3)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cc3ccccc3)n2)cc1
Show InChI InChI=1S/C24H20N4O2/c29-23(30)18-10-12-20(13-11-18)26-24-25-15-14-22(28-24)27-21-9-5-4-8-19(21)16-17-6-2-1-3-7-17/h1-15H,16H2,(H,29,30)(H2,25,26,27,28)
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UniChem

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Article
PubMed
n/an/a 149 299n/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
Found 10 hits of Isothermal Titration Calorimetry Data.
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Serine/threonine-protein kinase Aurora-A

(Homo sapiens (human))
BDBM87047
JPEG
(Bisanilinopyrimidine inhibitor, 1 | Bisanilinopyri...)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/a-16.1-59n/a7.4025



Moffitt Cancer Center and Research Institute





ACS Chem Biol 7: 698-706 (2012)

Serine/threonine-protein kinase Aurora-A

(Homo sapiens (human))
BDBM87048
JPEG
(Bisanilinopyrimidine inhibitor, 2 | Bisanilinopyri...)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/a-14.0-59n/a7.4025



Moffitt Cancer Center and Research Institute





ACS Chem Biol 7: 698-706 (2012)

Serine/threonine-protein kinase Aurora-A

(Homo sapiens (human))
BDBM87049
JPEG
(Bisanilinopyrimidine inhibitor, 3)
GoogleScholar
PDB
PC cid
PC sid
n/a23.0-13n/a7.4025



Moffitt Cancer Center and Research Institute





ACS Chem Biol 7: 698-706 (2012)

Serine/threonine-protein kinase Aurora-A

(Homo sapiens (human))
BDBM87050
JPEG
(Bisanilinopyrimidine inhibitor, 4 | Bisanilinopyri...)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/a-17.9-59n/a7.4025



Moffitt Cancer Center and Research Institute





ACS Chem Biol 7: 698-706 (2012)

Serine/threonine-protein kinase Aurora-A

(Homo sapiens (human))
BDBM87056
JPEG
(VX680)
GoogleScholar
PDB
PC cid
PC sid
n/a-8.94-50n/a7.4025



Moffitt Cancer Center and Research Institute





ACS Chem Biol 7: 698-706 (2012)

Serine/threonine-protein kinase Aurora-A

(Homo sapiens (human))
BDBM87052
JPEG
(Bisanilinopyrimidine inhibitor, 6 | Bisanilinopyri...)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/a-25.9-71n/a7.4025



Moffitt Cancer Center and Research Institute





ACS Chem Biol 7: 698-706 (2012)

Serine/threonine-protein kinase Aurora-A

(Homo sapiens (human))
BDBM87053
JPEG
(Bisanilinopyrimidine inhibitor, 7 | Bisanilinopyri...)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/a-25.9-71n/a7.4025



Moffitt Cancer Center and Research Institute





ACS Chem Biol 7: 698-706 (2012)

Serine/threonine-protein kinase Aurora-A

(Homo sapiens (human))
BDBM87054
JPEG
(Bisanilinopyrimidine inhibitor, 8 | Bisanilinopyri...)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/a-17.0-63n/a7.4025



Moffitt Cancer Center and Research Institute





ACS Chem Biol 7: 698-706 (2012)

Serine/threonine-protein kinase Aurora-A

(Homo sapiens (human))
BDBM87055
JPEG
(Bisanilinopyrimidine inhibitor, 9 | Bisanilinopyri...)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/a-25.9-67n/a7.4025



Moffitt Cancer Center and Research Institute





ACS Chem Biol 7: 698-706 (2012)

Serine/threonine-protein kinase Aurora-A

(Homo sapiens (human))
BDBM87051
JPEG
(Bisanilinopyrimidine inhibitor, 5 | Bisanilinopyri...)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/a-5.07-46n/a7.4025



Moffitt Cancer Center and Research Institute





ACS Chem Biol 7: 698-706 (2012)

* indicates data uncertainty>20%