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Compile Data Set for Download or QSAR

Found 239 hits of kd for UniProtKB: O14965   
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))
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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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))
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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US Patent
n/an/a 2.10 13n/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))
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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US Patent
n/an/a 2.5 15n/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))
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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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))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)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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n/an/a 2.80 17n/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
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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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))
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 3.10 18n/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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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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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))
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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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))
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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US Patent
n/an/a 6.10 34n/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))
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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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))
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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US Patent
n/an/a 10 39n/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))
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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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))
BDBM209945
PNG
(US9249124, 27)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3OC(F)(F)F)n2)cc1
Show InChI InChI=1S/C18H12F4N4O3/c19-11-3-6-13(14(9-11)29-18(20,21)22)25-15-7-8-23-17(26-15)24-12-4-1-10(2-5-12)16(27)28/h1-9H,(H,27,28)(H2,23,24,25,26)
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n/an/a 28 40n/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
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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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))
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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n/an/a 35 49n/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))
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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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))
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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n/an/a 43 51n/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))
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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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
Aurora kinase A


(Homo sapiens (Human))
BDBM92824
PNG
(Bisanilinopyrimidine, 6q | US9249124, 40)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3-c3ccccc3)n2)cc1
Show InChI InChI=1S/C23H18N4O2/c28-22(29)17-10-12-18(13-11-17)25-23-24-15-14-21(27-23)26-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-15H,(H,28,29)(H2,24,25,26,27)
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US Patent
n/an/a 149 299n/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))
BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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n/an/an/a 1.60E+3n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM26300
PNG
(2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}qu...)
Show SMILES CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1
Show InChI InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)
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n/an/an/a 590n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM5931
PNG
(BMS-387072 | CHEMBL296468 | N-(5-{[(5-tert-butyl-1...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
Show InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
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n/an/an/a 7.40E+3n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/an/a 2.20E+3n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM26474
PNG
(5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino...)
Show SMILES CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)
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n/an/an/a 7.10E+3n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM6866
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
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n/an/an/a 250n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/an/a 6.5n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM31094
PNG
(PKC-412 | cid_24202429)
Show SMILES CO[C@H]1[C@H](C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m0/s1
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n/an/an/a 120n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31096
PNG
(CHEMBL290084 | Staurosporine | cid_451705)
Show SMILES CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m0/s1
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n/an/an/a 110n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/an/a 1.70E+3n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
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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n/an/an/a 4.10n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM109206
PNG
(2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-[(4- ...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1/C65H69ClFN9O11S2/c1-8-75-51-29-25-42(88(80,81)82)35-47(51)64(3,4)55(75)20-11-10-12-21-56-65(5,48-36-43(89(83,84)85)26-30-52(48)76(56)9-2)31-16-22-57(77)69-32-14-13-18-50(61(68)78)73-62(79)45-28-24-41(34-54(45)87-7)72-63-71-38-39-37-70-60(58-49(67)17-15-19-53(58)86-6)46-33-40(66)23-27-44(46)59(39)74-63/h10-12,15,17,19-21,23-30,33-36,38,50H,8-9,13-14,16,18,22,31-32,37H2,1-7H3,(H6-,68,69,71,72,73,74,77,78,79,80,81,82,83,84,85)/t50-,65?/s2
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n/an/an/a 0.273n/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM109207
PNG
(Compound II: Ac-D-Arg6-D-Lys(PromoFluor 647)-D-Lys...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCCC(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(C)=O)C(=O)NC(CCCCNC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S([O-])(=O)=O
Show InChI InChI=1/C109H155ClFN35O19S2/c1-9-145-82-45-41-66(166(158,159)160)58-71(82)108(4,5)86(145)36-12-11-13-37-87-109(6,72-59-67(167(161,162)163)42-46-83(72)146(87)10-2)47-19-38-88(148)125-48-16-15-28-76(95(152)137-74(92(112)149)27-14-17-49-126-93(150)69-44-40-65(57-85(69)165-8)136-107-134-61-63-60-133-91(89-73(111)26-18-35-84(89)164-7)70-56-64(110)39-43-68(70)90(63)144-107)138-96(153)78(31-22-52-129-103(117)118)140-98(155)80(33-24-54-131-105(121)122)142-100(157)81(34-25-55-132-106(123)124)143-99(156)79(32-23-53-130-104(119)120)141-97(154)77(30-21-51-128-102(115)116)139-94(151)75(135-62(3)147)29-20-50-127-101(113)114/h11-13,18,26,35-37,39-46,56-59,61,74-81H,9-10,14-17,19-25,27-34,38,47-55,60H2,1-8H3,(H38-,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,134,135,136,137,138,139,140,141,142,143,144,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/p+5
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n/an/an/a 5.20n/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM109208
PNG
(2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-{[4- ...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CCC(CC2)Oc2cccc(Cl)c2F)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1/C60H70ClFN8O10S3/c1-6-69-47-26-24-41(82(74,75)76)36-43(47)58(3,4)50(69)20-9-8-10-21-51-59(5,44-37-42(83(77,78)79)25-27-48(44)70(51)7-2)30-15-23-53(71)64-33-12-11-18-46(55(63)72)67-56(73)60(38-39-16-13-22-52(66-39)68-57-65-34-35-81-57)31-28-40(29-32-60)80-49-19-14-17-45(61)54(49)62/h8-10,13-14,16-17,19-22,24-27,34-37,40,46H,6-7,11-12,15,18,23,28-33,38H2,1-5H3,(H6-,63,64,65,66,67,68,71,72,73,74,75,76,77,78,79)/t40?,46-,59?,60-/s2
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n/an/an/a 0.200n/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora A/TPX2 (1-43)


(Homo sapiens (Human))
BDBM109206
PNG
(2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-[(4- ...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1/C65H69ClFN9O11S2/c1-8-75-51-29-25-42(88(80,81)82)35-47(51)64(3,4)55(75)20-11-10-12-21-56-65(5,48-36-43(89(83,84)85)26-30-52(48)76(56)9-2)31-16-22-57(77)69-32-14-13-18-50(61(68)78)73-62(79)45-28-24-41(34-54(45)87-7)72-63-71-38-39-37-70-60(58-49(67)17-15-19-53(58)86-6)46-33-40(66)23-27-44(46)59(39)74-63/h10-12,15,17,19-21,23-30,33-36,38,50H,8-9,13-14,16,18,22,31-32,37H2,1-7H3,(H6-,68,69,71,72,73,74,77,78,79,80,81,82,83,84,85)/t50-,65?/s2
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n/an/an/a 0.527n/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora A/TPX2 (1-43)


(Homo sapiens (Human))
BDBM109207
PNG
(Compound II: Ac-D-Arg6-D-Lys(PromoFluor 647)-D-Lys...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCCC(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(C)=O)C(=O)NC(CCCCNC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S([O-])(=O)=O
Show InChI InChI=1/C109H155ClFN35O19S2/c1-9-145-82-45-41-66(166(158,159)160)58-71(82)108(4,5)86(145)36-12-11-13-37-87-109(6,72-59-67(167(161,162)163)42-46-83(72)146(87)10-2)47-19-38-88(148)125-48-16-15-28-76(95(152)137-74(92(112)149)27-14-17-49-126-93(150)69-44-40-65(57-85(69)165-8)136-107-134-61-63-60-133-91(89-73(111)26-18-35-84(89)164-7)70-56-64(110)39-43-68(70)90(63)144-107)138-96(153)78(31-22-52-129-103(117)118)140-98(155)80(33-24-54-131-105(121)122)142-100(157)81(34-25-55-132-106(123)124)143-99(156)79(32-23-53-130-104(119)120)141-97(154)77(30-21-51-128-102(115)116)139-94(151)75(135-62(3)147)29-20-50-127-101(113)114/h11-13,18,26,35-37,39-46,56-59,61,74-81H,9-10,14-17,19-25,27-34,38,47-55,60H2,1-8H3,(H38-,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,134,135,136,137,138,139,140,141,142,143,144,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/p+5
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n/an/an/a 4.34n/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora A/TPX2 (1-43)


(Homo sapiens (Human))
BDBM109208
PNG
(2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-{[4- ...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CCC(CC2)Oc2cccc(Cl)c2F)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1/C60H70ClFN8O10S3/c1-6-69-47-26-24-41(82(74,75)76)36-43(47)58(3,4)50(69)20-9-8-10-21-51-59(5,44-37-42(83(77,78)79)25-27-48(44)70(51)7-2)30-15-23-53(71)64-33-12-11-18-46(55(63)72)67-56(73)60(38-39-16-13-22-52(66-39)68-57-65-34-35-81-57)31-28-40(29-32-60)80-49-19-14-17-45(61)54(49)62/h8-10,13-14,16-17,19-22,24-27,34-37,40,46H,6-7,11-12,15,18,23,28-33,38H2,1-5H3,(H6-,63,64,65,66,67,68,71,72,73,74,75,76,77,78,79)/t40?,46-,59?,60-/s2
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n/an/an/a 0.544n/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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US Patent
n/an/an/a 7.5n/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
The kinase selectivity was assessed by profiling Example 1 in a 442-kinase panel (386 non-mutant kinases) at a concentration of 1 μM using the K...


US Patent US9447092 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J9C
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/s2
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n/an/an/a 16n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for Aurora2; NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50024294
PNG
(SP-600125)
Show SMILES Oc1c2cccc3N=Nc(c23)c2ccccc12
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,17H
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n/an/an/a 980n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for Aurora2; NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/s2
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n/an/an/a 120n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to AURKA


Blood 114: 2984-92 (2009)


Article DOI: 10.1182/blood-2009-05-222034
BindingDB Entry DOI: 10.7270/Q2PN95V2
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/s2
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n/an/an/a 16n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to AURKA


Blood 114: 2984-92 (2009)


Article DOI: 10.1182/blood-2009-05-222034
BindingDB Entry DOI: 10.7270/Q2PN95V2
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/s2
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n/an/an/a 17n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for AURKA kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50026612
PNG
(BIBF-1120 | NINTEDANIB | Nintedanib | Vargatef)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for AURKA kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/s2
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n/an/an/a 16n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for AURKA kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/s2
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n/an/an/a 120n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for AURKA kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401421
PNG
(CHEMBL2207503)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/an/a 7.5n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50394785
PNG
(CHEMBL2163404)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCC(F)(F)C4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1/C27H29F2N9O2S/c1-17-13-22(34-33-17)31-24-21-3-2-10-38(21)35-26(32-24)41-20-6-4-19(5-7-20)30-23(39)15-36-11-8-18(14-36)25(40)37-12-9-27(28,29)16-37/h2-7,10,13,18H,8-9,11-12,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t18-/s2
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n/an/an/a 5.80n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora kinase A catalytic domain by competition binding assay


J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50394786
PNG
(CHEMBL2163403)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCCC4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1/C27H31N9O2S/c1-18-15-23(32-31-18)29-25-22-5-4-13-36(22)33-27(30-25)39-21-8-6-20(7-9-21)28-24(37)17-34-14-10-19(16-34)26(38)35-11-2-3-12-35/h4-9,13,15,19H,2-3,10-12,14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 8.80n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora kinase A catalytic domain by competition binding assay


J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
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