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Compile Data Set for Download or QSAR

Found 82 hits with Last Name = 'kendig' and Initial = 'r'   
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
Peptidyl-glycine alpha-amidating monooxygenase


(Rattus norvegicus)
BDBM50273316
PNG
(CHEMBL509495 | N-dansyl-Tyr-Val-D-Ala)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)N[C@H](C)C(O)=O |r|
Show InChI InChI=1S/C29H36N4O7S/c1-17(2)26(28(36)30-18(3)29(37)38)31-27(35)23(16-19-12-14-20(34)15-13-19)32-41(39,40)25-11-7-8-21-22(25)9-6-10-24(21)33(4)5/h6-15,17-18,23,26,32,34H,16H2,1-5H3,(H,30,36)(H,31,35)(H,37,38)/t18-,23+,26+/m1/s1
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4.70E+5n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant peptidylglycine alpha-amidating monooxygenase assessed as inhibition of N-dansyl-Tyr-Val-Gly amidation


Bioorg Med Chem 16: 10061-74 (2008)


Article DOI: 10.1016/j.bmc.2008.10.013
BindingDB Entry DOI: 10.7270/Q22R3RHS
More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Rattus norvegicus)
BDBM50273962
PNG
(CHEMBL445286 | Phenylthioacetylglycine)
Show SMILES OC(=O)CNC(=S)Cc1ccccc1
Show InChI InChI=1S/C10H11NO2S/c12-10(13)7-11-9(14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
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3.80E+6n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant peptidylglycine alpha-amidating monooxygenase assessed as inhibition of N-dansyl-Tyr-Val-Gly amidation


Bioorg Med Chem 16: 10061-74 (2008)


Article DOI: 10.1016/j.bmc.2008.10.013
BindingDB Entry DOI: 10.7270/Q22R3RHS
More data for this
Ligand-Target Pair
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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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))
BDBM92810
PNG
(Bisanilinopyrimidine, 6c | US9249124, 26)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3Cl)n2)cc1
Show InChI InChI=1S/C17H12ClFN4O2/c18-13-9-11(19)3-6-14(13)22-15-7-8-20-17(23-15)21-12-4-1-10(2-5-12)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
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n/an/a 2n/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
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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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))
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 2.5n/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))
BDBM92844
PNG
(Bisanilinopyrimidine, 12b | US9249124, 60)
Show SMILES Fc1cnc(Nc2ccc(cc2)-c2nnn[nH]2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C17H12ClFN8/c18-12-3-1-2-4-14(12)22-16-13(19)9-20-17(23-16)21-11-7-5-10(6-8-11)15-24-26-27-25-15/h1-9H,(H2,20,21,22,23)(H,24,25,26,27)
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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
Aurora kinase A


(Homo sapiens (Human))
BDBM92846
PNG
(Bisanilinopyrimidine, 12d | US9249124, 62)
Show SMILES Clc1ccccc1Nc1nc(Nc2ccc(cc2)-c2nnn[nH]2)ncc1Cl
Show InChI InChI=1S/C17H12Cl2N8/c18-12-3-1-2-4-14(12)22-16-13(19)9-20-17(23-16)21-11-7-5-10(6-8-11)15-24-26-27-25-15/h1-9H,(H2,20,21,22,23)(H,24,25,26,27)
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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
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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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)


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))
BDBM92805
PNG
(Bisanilinopyrimidine, 4d | US9249124, 21)
Show SMILES OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(O)=O)n2)cc1
Show InChI InChI=1S/C18H13ClN4O4/c19-13-9-20-18(21-11-7-5-10(6-8-11)16(24)25)23-15(13)22-14-4-2-1-3-12(14)17(26)27/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23)
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n/an/a 3.17n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92817
PNG
(Bisanilinopyrimidine, 6j | US9249124, 33)
Show SMILES OC(=O)Cc1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C18H15ClN4O2/c19-14-3-1-2-4-15(14)22-16-9-10-20-18(23-16)21-13-7-5-12(6-8-13)11-17(24)25/h1-10H,11H2,(H,24,25)(H2,20,21,22,23)
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n/an/a 3.30n/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
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 3.70n/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))
BDBM92799
PNG
(Bisanilinopyrimidine, 3n | US9249124, 15)
Show SMILES OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3C(O)=O)n2)cc1
Show InChI InChI=1S/C18H13FN4O4/c19-13-9-20-18(21-11-7-5-10(6-8-11)16(24)25)23-15(13)22-14-4-2-1-3-12(14)17(26)27/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23)
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n/an/a 3.90n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92812
PNG
(Bisanilinopyrimidine, 6e | US9249124, 28)
Show SMILES COc1ccccc1Nc1ccnc(Nc2ccc(cc2)C(O)=O)n1
Show InChI InChI=1S/C18H16N4O3/c1-25-15-5-3-2-4-14(15)21-16-10-11-19-18(22-16)20-13-8-6-12(7-9-13)17(23)24/h2-11H,1H3,(H,23,24)(H2,19,20,21,22)
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n/an/a 4n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92827
PNG
(Bisanilinopyrimidine, 6t)
Show SMILES OC(=O)c1ccccc1Nc1nccc(Nc2ccccc2F)n1
Show InChI InChI=1S/C17H13FN4O2/c18-12-6-2-4-8-14(12)20-15-9-10-19-17(22-15)21-13-7-3-1-5-11(13)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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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
Aurora kinase A


(Homo sapiens (Human))
BDBM92803
PNG
(Bisanilinopyrimidine, 3r | US9249124, 19)
Show SMILES OC(=O)c1cccc(Nc2ncc(F)c(Nc3ccccc3C(O)=O)n2)c1
Show InChI InChI=1S/C18H13FN4O4/c19-13-9-20-18(21-11-5-3-4-10(8-11)16(24)25)23-15(13)22-14-7-2-1-6-12(14)17(26)27/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23)
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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
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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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))
BDBM92818
PNG
(Bisanilinopyrimidine, 6k)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)c(O)c1
Show InChI InChI=1S/C17H13ClN4O3/c18-11-3-1-2-4-12(11)20-15-7-8-19-17(22-15)21-13-6-5-10(16(24)25)9-14(13)23/h1-9,23H,(H,24,25)(H2,19,20,21,22)
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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
Aurora kinase A


(Homo sapiens (Human))
BDBM92825
PNG
(Bisanilinopyrimidine, 6r | US9249124, 41)
Show SMILES CN(c1ccnc(Nc2ccc(cc2)C(O)=O)n1)c1ccccc1Cl
Show InChI InChI=1S/C18H15ClN4O2/c1-23(15-5-3-2-4-14(15)19)16-10-11-20-18(22-16)21-13-8-6-12(7-9-13)17(24)25/h2-11H,1H3,(H,24,25)(H,20,21,22)
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n/an/a 8.5n/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
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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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 B


(Homo sapiens (Human))
BDBM92841
PNG
(Bisanilinopyrimidine, 9m | US9249124, 57)
Show SMILES NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H13ClFN5O/c18-12-3-1-2-4-14(12)23-16-13(19)9-21-17(24-16)22-11-7-5-10(6-8-11)15(20)25/h1-9H,(H2,20,25)(H2,21,22,23,24)
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n/an/a 10.7n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM16011
PNG
(2-{[5-fluoro-2-(phenylamino)pyrimidin-4-yl]amino}b...)
Show SMILES OC(=O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F
Show InChI InChI=1S/C17H13FN4O2/c18-13-10-19-17(20-11-6-2-1-3-7-11)22-15(13)21-14-9-5-4-8-12(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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n/an/a 11.3n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92840
PNG
(Bisanilinopyrimidine, 9l | US9249124, 56)
Show SMILES OCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C19H18ClN5O2/c20-15-3-1-2-4-16(15)24-17-9-10-22-19(25-17)23-14-7-5-13(6-8-14)18(27)21-11-12-26/h1-10,26H,11-12H2,(H,21,27)(H2,22,23,24,25)
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n/an/a 12.3n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92841
PNG
(Bisanilinopyrimidine, 9m | US9249124, 57)
Show SMILES NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H13ClFN5O/c18-12-3-1-2-4-14(12)23-16-13(19)9-21-17(24-16)22-11-7-5-10(6-8-11)15(20)25/h1-9H,(H2,20,25)(H2,21,22,23,24)
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n/an/a 14.4n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92845
PNG
(Bisanilinopyrimidine, 12c | US9249124, 61)
Show SMILES Oc1cc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)ccc1-c1nnn[nH]1
Show InChI InChI=1S/C17H12ClFN8O/c18-11-3-1-2-4-13(11)22-16-12(19)8-20-17(23-16)21-9-5-6-10(14(28)7-9)15-24-26-27-25-15/h1-8,28H,(H2,20,21,22,23)(H,24,25,26,27)
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n/an/a 17.3n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92830
PNG
(Bisanilinopyrimidine, 9c | US9249124, 46)
Show SMILES COCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C20H20ClN5O2/c1-28-13-12-22-19(27)14-6-8-15(9-7-14)24-20-23-11-10-18(26-20)25-17-5-3-2-4-16(17)21/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,25,26)
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n/an/a 18n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92802
PNG
(Bisanilinopyrimidine, 3q | US9249124, 18)
Show SMILES OC(=O)c1cccc(Nc2nccc(Nc3ccccc3C(O)=O)n2)c1
Show InChI InChI=1S/C18H14N4O4/c23-16(24)11-4-3-5-12(10-11)20-18-19-9-8-15(22-18)21-14-7-2-1-6-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
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n/an/a 18.3n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92822
PNG
(Bisanilinopyrimidine, 6o)
Show SMILES OC(=O)c1ccccc1Nc1nccc(Nc2ccccc2Cl)n1
Show InChI InChI=1S/C17H13ClN4O2/c18-12-6-2-4-8-14(12)20-15-9-10-19-17(22-15)21-13-7-3-1-5-11(13)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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n/an/a 18.7n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92801
PNG
(Bisanilinopyrimidine, 3p | US9249124, 17)
Show SMILES Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C16H12ClFN4/c17-12-8-4-5-9-14(12)21-15-13(18)10-19-16(22-15)20-11-6-2-1-3-7-11/h1-10H,(H2,19,20,21,22)
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n/an/a 19.9n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92842
PNG
(Bisanilinopyrimidine, 9n | US9249124, 58)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C16H13ClFN5O2S/c17-12-3-1-2-4-14(12)22-15-13(18)9-20-16(23-15)21-10-5-7-11(8-6-10)26(19,24)25/h1-9H,(H2,19,24,25)(H2,20,21,22,23)
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n/an/a 21.2n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92838
PNG
(Bisanilinopyrimidine, 9j | US9249124, 54)
Show SMILES Fc1cnc(Nc2ccc(cc2)N2CCOCC2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C20H19ClFN5O/c21-16-3-1-2-4-18(16)25-19-17(22)13-23-20(26-19)24-14-5-7-15(8-6-14)27-9-11-28-12-10-27/h1-8,13H,9-12H2,(H2,23,24,25,26)
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n/an/a 21.4n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92839
PNG
(Bisanilinopyrimidine, 9k | US9249124, 55)
Show SMILES Fc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C21H21ClFN5O/c22-17-3-1-2-4-19(17)26-20-18(23)13-24-21(27-20)25-16-7-5-15(6-8-16)14-28-9-11-29-12-10-28/h1-8,13H,9-12,14H2,(H2,24,25,26,27)
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n/an/a 23.2n/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
Aurora kinase B


(Homo sapiens (Human))
BDBM92838
PNG
(Bisanilinopyrimidine, 9j | US9249124, 54)
Show SMILES Fc1cnc(Nc2ccc(cc2)N2CCOCC2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C20H19ClFN5O/c21-16-3-1-2-4-18(16)25-19-17(22)13-23-20(26-19)24-14-5-7-15(8-6-14)27-9-11-28-12-10-27/h1-8,13H,9-12H2,(H2,23,24,25,26)
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n/an/a 25.6n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92835
PNG
(Bisanilinopyrimidine, 9h | US9249124, 51)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C20H20ClN5O/c21-17-3-1-2-4-18(17)24-19-9-10-22-20(25-19)23-15-5-7-16(8-6-15)26-11-13-27-14-12-26/h1-10H,11-14H2,(H2,22,23,24,25)
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n/an/a 27n/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
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 28n/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))
BDBM92829
PNG
(Bisanilinopyrimidine, 9b | US9249124, 44)
Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C21H23ClN6O/c1-28(2)14-13-23-20(29)15-7-9-16(10-8-15)25-21-24-12-11-19(27-21)26-18-6-4-3-5-17(18)22/h3-12H,13-14H2,1-2H3,(H,23,29)(H2,24,25,26,27)
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n/an/a 28.1n/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
Aurora kinase B


(Homo sapiens (Human))
BDBM92839
PNG
(Bisanilinopyrimidine, 9k | US9249124, 55)
Show SMILES Fc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C21H21ClFN5O/c22-17-3-1-2-4-19(17)26-20-18(23)13-24-21(27-20)25-16-7-5-15(6-8-16)14-28-9-11-29-12-10-28/h1-8,13H,9-12,14H2,(H2,24,25,26,27)
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n/an/a 30n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92836
PNG
(Bisanilinopyrimidine, 6p | US9249124, 52)
Show SMILES NC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H14ClN5O/c18-13-3-1-2-4-14(13)22-15-9-10-20-17(23-15)21-12-7-5-11(6-8-12)16(19)24/h1-10H,(H2,19,24)(H2,20,21,22,23)
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n/an/a 30.2n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92820
PNG
(Bisanilinopyrimidine, 6m | US9249124, 36)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3I)n2)cc1
Show InChI InChI=1S/C17H13IN4O2/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 35n/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
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 35.1n/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))
BDBM92793
PNG
(Bisanilinopyrimidine, 3g)
Show SMILES NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1
Show InChI InChI=1S/C18H16N6O2/c19-16(25)11-5-7-12(8-6-11)22-18-21-10-9-15(24-18)23-14-4-2-1-3-13(14)17(20)26/h1-10H,(H2,19,25)(H2,20,26)(H2,21,22,23,24)
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n/an/a 38.2n/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 B


(Homo sapiens (Human))
BDBM92840
PNG
(Bisanilinopyrimidine, 9l | US9249124, 56)
Show SMILES OCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C19H18ClN5O2/c20-15-3-1-2-4-16(15)24-17-9-10-22-19(25-17)23-14-7-5-13(6-8-14)18(27)21-11-12-26/h1-10,26H,11-12H2,(H,21,27)(H2,22,23,24,25)
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n/an/a 40.4n/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
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 43n/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 B


(Homo sapiens (Human))
BDBM92837
PNG
(Bisanilinopyrimidine, 9i | US9249124, 53)
Show SMILES NS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C16H14ClN5O2S/c17-13-3-1-2-4-14(13)21-15-9-10-19-16(22-15)20-11-5-7-12(8-6-11)25(18,23)24/h1-10H,(H2,18,23,24)(H2,19,20,21,22)
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n/an/a 43.3n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92831
PNG
(Bisanilinopyrimidine, 9d | US9249124, 47)
Show SMILES CS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H15ClN4O2S/c1-25(23,24)13-8-6-12(7-9-13)20-17-19-11-10-16(22-17)21-15-5-3-2-4-14(15)18/h2-11H,1H3,(H2,19,20,21,22)
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n/an/a 44.9n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92813
PNG
(Bisanilinopyrimidine, 6f | US9249124, 29)
Show SMILES COc1ccccc1Nc1ccnc(Nc2ccccc2)n1
Show InChI InChI=1S/C17H16N4O/c1-22-15-10-6-5-9-14(15)20-16-11-12-18-17(21-16)19-13-7-3-2-4-8-13/h2-12H,1H3,(H2,18,19,20,21)
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n/an/a 46.6n/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
Aurora kinase B


(Homo sapiens (Human))
BDBM92836
PNG
(Bisanilinopyrimidine, 6p | US9249124, 52)
Show SMILES NC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H14ClN5O/c18-13-3-1-2-4-14(13)22-15-9-10-20-17(23-15)21-12-7-5-11(6-8-12)16(19)24/h1-10H,(H2,19,24)(H2,20,21,22,23)
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n/an/a 50.2n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92826
PNG
(Bisanilinopyrimidine, 6s | US9249124, 42)
Show SMILES CCN(c1ccnc(Nc2ccc(cc2)C(O)=O)n1)c1ccccc1Cl
Show InChI InChI=1S/C19H17ClN4O2/c1-2-24(16-6-4-3-5-15(16)20)17-11-12-21-19(23-17)22-14-9-7-13(8-10-14)18(25)26/h3-12H,2H2,1H3,(H,25,26)(H,21,22,23)
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n/an/a 50.2n/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
Aurora kinase B


(Homo sapiens (Human))
BDBM92842
PNG
(Bisanilinopyrimidine, 9n | US9249124, 58)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C16H13ClFN5O2S/c17-12-3-1-2-4-14(12)22-15-13(18)9-20-16(23-15)21-10-5-7-11(8-6-10)26(19,24)25/h1-9H,(H2,19,24,25)(H2,20,21,22,23)
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n/an/a 56.6n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM16005
PNG
(2-[(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4...)
Show SMILES OC(=O)c1ccccc1Nc1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C21H21N5O3/c27-20(28)17-3-1-2-4-18(17)24-19-9-10-22-21(25-19)23-15-5-7-16(8-6-15)26-11-13-29-14-12-26/h1-10H,11-14H2,(H,27,28)(H2,22,23,24,25)
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n/an/a 57.6n/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
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