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PubMed code 18630890

Compile data set for download or QSAR
Found 24 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))
BDBM24722
PNG
(7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10....)
Show SMILES Cc1[nH]nc-2c1CCCc1c-2[nH]c2cc3c(NC(=O)C3(C)C)cc12
Show InChI InChI=1S/C19H20N4O/c1-9-10-5-4-6-11-12-7-15-13(19(2,3)18(24)21-15)8-14(12)20-16(11)17(10)23-22-9/h7-8,20H,4-6H2,1-3H3,(H,21,24)(H,22,23)
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n/an/a 2n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM24722
PNG
(7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10....)
Show SMILES Cc1[nH]nc-2c1CCCc1c-2[nH]c2cc3c(NC(=O)C3(C)C)cc12
Show InChI InChI=1S/C19H20N4O/c1-9-10-5-4-6-11-12-7-15-13(19(2,3)18(24)21-15)8-14(12)20-16(11)17(10)23-22-9/h7-8,20H,4-6H2,1-3H3,(H,21,24)(H,22,23)
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n/an/a<2n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM24721
PNG
(5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentac...)
Show SMILES CCN1C(=O)C(C)(C)c2cc3[nH]c4-c5n[nH]c(C)c5CCCc4c3cc12
Show InChI InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
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n/an/a 4n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM24721
PNG
(5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentac...)
Show SMILES CCN1C(=O)C(C)(C)c2cc3[nH]c4-c5n[nH]c(C)c5CCCc4c3cc12
Show InChI InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
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n/an/a 5n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
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 6n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM24720
PNG
(5-methyl-3,4,17-triazatetracyclo[8.7.0.0^{2,6}.0^{...)
Show SMILES Cc1[nH]nc-2c1CCCc1c-2[nH]c2ccccc12
Show InChI InChI=1S/C15H15N3/c1-9-10-6-4-7-12-11-5-2-3-8-13(11)16-14(12)15(10)18-17-9/h2-3,5,8,16H,4,6-7H2,1H3,(H,17,18)
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n/an/a 22n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase B


(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 30n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM24720
PNG
(5-methyl-3,4,17-triazatetracyclo[8.7.0.0^{2,6}.0^{...)
Show SMILES Cc1[nH]nc-2c1CCCc1c-2[nH]c2ccccc12
Show InChI InChI=1S/C15H15N3/c1-9-10-6-4-7-12-11-5-2-3-8-13(11)16-14(12)15(10)18-17-9/h2-3,5,8,16H,4,6-7H2,1H3,(H,17,18)
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n/an/a 42n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM24714
PNG
(5-methyl-3,4,16-triazatetracyclo[7.7.0.0^{2,6}.0^{...)
Show SMILES Cc1[nH]nc-2c1CCc1c-2[nH]c2ccccc12
Show InChI InChI=1S/C14H13N3/c1-8-9-6-7-11-10-4-2-3-5-12(10)15-13(11)14(9)17-16-8/h2-5,15H,6-7H2,1H3,(H,16,17)
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n/an/a 51n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM24712
PNG
(5-ethyl-7,7-dimethyl-2-(5-methyl-1H-pyrazol-3-yl)-...)
Show SMILES CCN1C(=O)C(C)(C)c2cc3nc([nH]c3cc12)-c1cc(C)[nH]n1
Show InChI InChI=1S/C17H19N5O/c1-5-22-14-8-12-11(7-10(14)17(3,4)16(22)23)18-15(19-12)13-6-9(2)20-21-13/h6-8H,5H2,1-4H3,(H,18,19)(H,20,21)
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n/an/a 69n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM24723
PNG
(5,5,16-trimethyl-7,11,14,15-tetraazapentacyclo[10....)
Show SMILES Cc1[nH]nc-2c1CCCc1c-2[nH]c2cc3NC(=O)C(C)(C)c3cc12
Show InChI InChI=1S/C19H20N4O/c1-9-10-5-4-6-11-12-7-13-15(21-18(24)19(13,2)3)8-14(12)20-16(11)17(10)23-22-9/h7-8,20H,4-6H2,1-3H3,(H,21,24)(H,22,23)
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n/an/a 72n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM24723
PNG
(5,5,16-trimethyl-7,11,14,15-tetraazapentacyclo[10....)
Show SMILES Cc1[nH]nc-2c1CCCc1c-2[nH]c2cc3NC(=O)C(C)(C)c3cc12
Show InChI InChI=1S/C19H20N4O/c1-9-10-5-4-6-11-12-7-13-15(21-18(24)19(13,2)3)8-14(12)20-16(11)17(10)23-22-9/h7-8,20H,4-6H2,1-3H3,(H,21,24)(H,22,23)
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n/an/a 86n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM24715
PNG
(5-cyclopropyl-3,4,16-triazatetracyclo[7.7.0.0^{2,6...)
Show SMILES C1CC1c1[nH]nc-2c1CCc1c-2[nH]c2ccccc12
Show InChI InChI=1S/C16H15N3/c1-2-4-13-10(3-1)11-7-8-12-14(9-5-6-9)18-19-16(12)15(11)17-13/h1-4,9,17H,5-8H2,(H,18,19)
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n/an/a 110n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM24712
PNG
(5-ethyl-7,7-dimethyl-2-(5-methyl-1H-pyrazol-3-yl)-...)
Show SMILES CCN1C(=O)C(C)(C)c2cc3nc([nH]c3cc12)-c1cc(C)[nH]n1
Show InChI InChI=1S/C17H19N5O/c1-5-22-14-8-12-11(7-10(14)17(3,4)16(22)23)18-15(19-12)13-6-9(2)20-21-13/h6-8H,5H2,1-4H3,(H,18,19)(H,20,21)
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Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM24711
PNG
(7,7-dimethyl-2-(5-methyl-1H-pyrazol-3-yl)-1H,5H,6H...)
Show SMILES Cc1cc(n[nH]1)-c1nc2cc3c(NC(=O)C3(C)C)cc2[nH]1
Show InChI InChI=1S/C15H15N5O/c1-7-4-12(20-19-7)13-16-10-5-8-9(6-11(10)17-13)18-14(21)15(8,2)3/h4-6H,1-3H3,(H,16,17)(H,18,21)(H,19,20)
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Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM24711
PNG
(7,7-dimethyl-2-(5-methyl-1H-pyrazol-3-yl)-1H,5H,6H...)
Show SMILES Cc1cc(n[nH]1)-c1nc2cc3c(NC(=O)C3(C)C)cc2[nH]1
Show InChI InChI=1S/C15H15N5O/c1-7-4-12(20-19-7)13-16-10-5-8-9(6-11(10)17-13)18-14(21)15(8,2)3/h4-6H,1-3H3,(H,16,17)(H,18,21)(H,19,20)
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Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM24714
PNG
(5-methyl-3,4,16-triazatetracyclo[7.7.0.0^{2,6}.0^{...)
Show SMILES Cc1[nH]nc-2c1CCc1c-2[nH]c2ccccc12
Show InChI InChI=1S/C14H13N3/c1-8-9-6-7-11-10-4-2-3-5-12(10)15-13(11)14(9)17-16-8/h2-5,15H,6-7H2,1H3,(H,16,17)
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Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM24713
PNG
(1,2,4,5-tetrahydropyrazolo[3,4-a]carbazole | 3,4,1...)
Show SMILES C1Cc2c([nH]c3ccccc23)-c2n[nH]cc12
Show InChI InChI=1S/C13H11N3/c1-2-4-11-9(3-1)10-6-5-8-7-14-16-12(8)13(10)15-11/h1-4,7,15H,5-6H2,(H,14,16)
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n/an/a 300n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM24717
PNG
(3,4,16-triazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]he...)
Show SMILES OCc1[nH]nc-2c1CCc1c-2[nH]c2ccccc12
Show InChI InChI=1S/C14H13N3O/c18-7-12-10-6-5-9-8-3-1-2-4-11(8)15-13(9)14(10)17-16-12/h1-4,15,18H,5-7H2,(H,16,17)
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Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM24718
PNG
(2-(5-Methyl-1H-pyrazol-3-yl)-1H-indole | pyrazole-...)
Show SMILES Cc1cc(n[nH]1)-c1cc2ccccc2[nH]1
Show InChI InChI=1S/C12H11N3/c1-8-6-12(15-14-8)11-7-9-4-2-3-5-10(9)13-11/h2-7,13H,1H3,(H,14,15)
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Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM24719
PNG
(13-methyl-8,11,12-triazatetracyclo[7.6.0.0^{2,7}.0...)
Show SMILES Cc1[nH]nc-2c1Cc1c-2[nH]c2ccccc12
Show InChI InChI=1S/C13H11N3/c1-7-9-6-10-8-4-2-3-5-11(8)14-12(10)13(9)16-15-7/h2-5,14H,6H2,1H3,(H,15,16)
PDB
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UniChem
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n/an/a 870n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM24719
PNG
(13-methyl-8,11,12-triazatetracyclo[7.6.0.0^{2,7}.0...)
Show SMILES Cc1[nH]nc-2c1Cc1c-2[nH]c2ccccc12
Show InChI InChI=1S/C13H11N3/c1-7-9-6-10-8-4-2-3-5-11(8)14-12(10)13(9)16-15-7/h2-5,14H,6H2,1H3,(H,15,16)
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n/an/a 880n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM24718
PNG
(2-(5-Methyl-1H-pyrazol-3-yl)-1H-indole | pyrazole-...)
Show SMILES Cc1cc(n[nH]1)-c1cc2ccccc2[nH]1
Show InChI InChI=1S/C12H11N3/c1-8-6-12(15-14-8)11-7-9-4-2-3-5-10(9)13-11/h2-7,13H,1H3,(H,14,15)
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n/an/a 1.10E+3n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM24716
PNG
(Tetrahydropyrazolo[3,4-a]carbazole, 25 | ethyl 3,4...)
Show SMILES CCOC(=O)c1[nH]nc-2c1CCc1c-2[nH]c2ccccc12
Show InChI InChI=1S/C16H15N3O2/c1-2-21-16(20)15-11-8-7-10-9-5-3-4-6-12(9)17-13(10)14(11)18-19-15/h3-6,17H,2,7-8H2,1H3,(H,18,19)
PDB
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n/an/a 5.70E+3n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%