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Compile Data Set for Download or QSAR

Found 2519 hits with Last Name = 'kay' and Initial = 'd'   
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
Caspase-3


(Homo sapiens (Human))
BDBM50160957
PNG
(CHEMBL179503 | [3-(2-{5-tert-Butyl-3-[(4-methyl-fu...)
Show SMILES CCCCC[NH+](C)CC(=O)C(CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C27H43N7O6/c1-8-10-11-12-33(7)15-21(35)18(13-23(36)37)29-25(38)20(9-2)34-16-22(27(4,5)6)30-24(26(34)39)28-14-19-17(3)31-40-32-19/h16,18,20H,8-15H2,1-7H3,(H,28,30)(H,29,38)(H,36,37)/p+1
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0.00140n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells


Bioorg Med Chem Lett 15: 1173-80 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.006
BindingDB Entry DOI: 10.7270/Q2D50MGS
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50160974
PNG
(CHEMBL366927 | [3-(2-{5-tert-Butyl-3-[(4-methyl-fu...)
Show SMILES CCCCCC[NH+](C)CC(=O)C(CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)/p+1
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0.00500n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells


Bioorg Med Chem Lett 15: 1173-80 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.006
BindingDB Entry DOI: 10.7270/Q2D50MGS
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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0.600n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50277679
PNG
(CHEMBL484006 | N-(4-(4-(4-tert-butylpiperazin-1-yl...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCN(CC2)C(C)(C)C)cc1
Show InChI InChI=1S/C25H34N8OS/c1-6-23(34)26-18-7-9-19(10-8-18)35-24-28-20(27-21-15-17(2)30-31-21)16-22(29-24)32-11-13-33(14-12-32)25(3,4)5/h7-10,15-16H,6,11-14H2,1-5H3,(H,26,34)(H2,27,28,29,30,31)
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0.800n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-B by time dependent kinetic study


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50277640
PNG
(CHEMBL485351 | N-(4-(4-(4-ethylpiperazin-1-yl)-6-(...)
Show SMILES CCN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)CC)cc2)n1
Show InChI InChI=1S/C23H30N8OS/c1-4-22(32)24-17-6-8-18(9-7-17)33-23-26-19(25-20-14-16(3)28-29-20)15-21(27-23)31-12-10-30(5-2)11-13-31/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,24,32)(H2,25,26,27,28,29)
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<1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293690
PNG
(CHEMBL564941 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Show InChI InChI=1S/C21H20N6OS/c1-3-19(28)22-14-8-10-15(11-9-14)29-21-23-17-7-5-4-6-16(17)20(25-21)24-18-12-13(2)26-27-18/h4-12H,3H2,1-2H3,(H,22,28)(H2,23,24,25,26,27)
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1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50293669
PNG
(CHEMBL564449 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc3ccccc23)[nH]n1
Show InChI InChI=1S/C22H20N6OS/c1-13-12-19(28-27-13)25-20-17-4-2-3-5-18(17)24-22(26-20)30-16-10-8-15(9-11-16)23-21(29)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3,(H,23,29)(H2,24,25,26,27,28)
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<1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293699
PNG
(CHEMBL554941 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)-c2ccccc2)cc1
Show InChI InChI=1S/C23H22N6OS/c1-3-22(30)24-17-9-11-18(12-10-17)31-23-25-19(16-7-5-4-6-8-16)14-20(27-23)26-21-13-15(2)28-29-21/h4-14H,3H2,1-2H3,(H,24,30)(H2,25,26,27,28,29)
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<1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293671
PNG
(CHEMBL561421 | N-(4-(4-(5-cyclopropyl-1H-pyrazol-3...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(n[nH]3)C3CC3)c3ccccc3n2)cc1
Show InChI InChI=1S/C22H20N6OS/c1-13(29)23-15-8-10-16(11-9-15)30-22-24-18-5-3-2-4-17(18)21(26-22)25-20-12-19(27-28-20)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3,(H,23,29)(H2,24,25,26,27,28)
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<1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293689
PNG
(CHEMBL549668 | N-methyl-N-(4-(4-(5-methyl-1H-pyraz...)
Show SMILES CN(C(C)=O)c1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Show InChI InChI=1S/C21H20N6OS/c1-13-12-19(26-25-13)23-20-17-6-4-5-7-18(17)22-21(24-20)29-16-10-8-15(9-11-16)27(3)14(2)28/h4-12H,1-3H3,(H2,22,23,24,25,26)
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<1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50277678
PNG
(CHEMBL485186 | N-(4-(4-(4-cyclopropylpiperazin-1-y...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCN(CC2)C2CC2)cc1
Show InChI InChI=1S/C24H30N8OS/c1-3-23(33)25-17-4-8-19(9-5-17)34-24-27-20(26-21-14-16(2)29-30-21)15-22(28-24)32-12-10-31(11-13-32)18-6-7-18/h4-5,8-9,14-15,18H,3,6-7,10-13H2,1-2H3,(H,25,33)(H2,26,27,28,29,30)
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<1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293686
PNG
(CHEMBL559900 | N-(5-methyl-1H-pyrazol-3-yl)-2-(nap...)
Show SMILES Cc1cc(Nc2nc(Sc3ccc4ccccc4c3)nc3ccccc23)[nH]n1
Show InChI InChI=1S/C22H17N5S/c1-14-12-20(27-26-14)24-21-18-8-4-5-9-19(18)23-22(25-21)28-17-11-10-15-6-2-3-7-16(15)13-17/h2-13H,1H3,(H2,23,24,25,26,27)
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1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50277679
PNG
(CHEMBL484006 | N-(4-(4-(4-tert-butylpiperazin-1-yl...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCN(CC2)C(C)(C)C)cc1
Show InChI InChI=1S/C25H34N8OS/c1-6-23(34)26-18-7-9-19(10-8-18)35-24-28-20(27-21-15-17(2)30-31-21)16-22(29-24)32-11-13-33(14-12-32)25(3,4)5/h7-10,15-16H,6,11-14H2,1-5H3,(H,26,34)(H2,27,28,29,30,31)
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1.30n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50277639
PNG
(CHEMBL484609 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCN(C)CC2)cc1
Show InChI InChI=1S/C22H28N8OS/c1-4-21(31)23-16-5-7-17(8-6-16)32-22-25-18(24-19-13-15(2)27-28-19)14-20(26-22)30-11-9-29(3)10-12-30/h5-8,13-14H,4,9-12H2,1-3H3,(H,23,31)(H2,24,25,26,27,28)
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1.60n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50277586
PNG
(CHEMBL484951 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCCCC2)cc1
Show InChI InChI=1S/C22H27N7OS/c1-3-21(30)23-16-7-9-17(10-8-16)31-22-25-18(24-19-13-15(2)27-28-19)14-20(26-22)29-11-5-4-6-12-29/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)
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1.60n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50277637
PNG
(CHEMBL482778 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCOCC2)cc1
Show InChI InChI=1S/C21H25N7O2S/c1-3-20(29)22-15-4-6-16(7-5-15)31-21-24-17(23-18-12-14(2)26-27-18)13-19(25-21)28-8-10-30-11-9-28/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,29)(H2,23,24,25,26,27)
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1.70n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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1.80n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-B by time dependent kinetic study


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293682
PNG
(2-(3,4-dichlorophenylthio)-N-(5-methyl-1H-pyrazol-...)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(Cl)c(Cl)c3)nc3ccccc23)[nH]n1
Show InChI InChI=1S/C18H13Cl2N5S/c1-10-8-16(25-24-10)22-17-12-4-2-3-5-15(12)21-18(23-17)26-11-6-7-13(19)14(20)9-11/h2-9H,1H3,(H2,21,22,23,24,25)
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2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293680
PNG
(2-(2,4-dichlorophenylthio)-N-(5-methyl-1H-pyrazol-...)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(Cl)cc3Cl)nc3ccccc23)[nH]n1
Show InChI InChI=1S/C18H13Cl2N5S/c1-10-8-16(25-24-10)22-17-12-4-2-3-5-14(12)21-18(23-17)26-15-7-6-11(19)9-13(15)20/h2-9H,1H3,(H2,21,22,23,24,25)
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2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293687
PNG
(CHEMBL552033 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NS(C)(=O)=O)cc3)nc3ccccc23)[nH]n1
Show InChI InChI=1S/C19H18N6O2S2/c1-12-11-17(24-23-12)21-18-15-5-3-4-6-16(15)20-19(22-18)28-14-9-7-13(8-10-14)25-29(2,26)27/h3-11,25H,1-2H3,(H2,20,21,22,23,24)
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2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293698
PNG
(CHEMBL563682 | N-(4-(4-(azetidin-1-yl)-6-(5-methyl...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCC2)cc1
Show InChI InChI=1S/C20H23N7OS/c1-3-19(28)21-14-5-7-15(8-6-14)29-20-23-16(22-17-11-13(2)25-26-17)12-18(24-20)27-9-4-10-27/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,28)(H2,22,23,24,25,26)
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2.40n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293693
PNG
(CHEMBL557279 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)-c2ccccc2)cc1
Show InChI InChI=1S/C22H20N6OS/c1-14-12-21(28-27-14)25-20-13-19(16-6-4-3-5-7-16)24-22(26-20)30-18-10-8-17(9-11-18)23-15(2)29/h3-13H,1-2H3,(H,23,29)(H2,24,25,26,27,28)
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2.40n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293679
PNG
(2-(2,3-dichlorophenylthio)-N-(5-methyl-1H-pyrazol-...)
Show SMILES Cc1cc(Nc2nc(Sc3cccc(Cl)c3Cl)nc3ccccc23)[nH]n1
Show InChI InChI=1S/C18H13Cl2N5S/c1-10-9-15(25-24-10)22-17-11-5-2-3-7-13(11)21-18(23-17)26-14-8-4-6-12(19)16(14)20/h2-9H,1H3,(H2,21,22,23,24,25)
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3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293700
PNG
(CHEMBL560630 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)-c2ccncc2)cc1
Show InChI InChI=1S/C22H21N7OS/c1-3-21(30)24-16-4-6-17(7-5-16)31-22-25-18(15-8-10-23-11-9-15)13-19(27-22)26-20-12-14(2)28-29-20/h4-13H,3H2,1-2H3,(H,24,30)(H2,25,26,27,28,29)
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<3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50277638
PNG
(CHEMBL482779 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCNCC2)cc1
Show InChI InChI=1S/C21H26N8OS/c1-3-20(30)23-15-4-6-16(7-5-15)31-21-25-17(24-18-12-14(2)27-28-18)13-19(26-21)29-10-8-22-9-11-29/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)
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3.70n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293697
PNG
(CHEMBL557682 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C22H21N7OS/c1-3-21(30)24-16-6-8-17(9-7-16)31-22-25-18(15-5-4-10-23-13-15)12-19(27-22)26-20-11-14(2)28-29-20/h4-13H,3H2,1-2H3,(H,24,30)(H2,25,26,27,28,29)
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3.90n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293695
PNG
(CHEMBL561617 | N-(4-(4-cyclopropyl-6-(5-methyl-1H-...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)C2CC2)cc1
Show InChI InChI=1S/C20H22N6OS/c1-3-19(27)21-14-6-8-15(9-7-14)28-20-22-16(13-4-5-13)11-17(24-20)23-18-10-12(2)25-26-18/h6-11,13H,3-5H2,1-2H3,(H,21,27)(H2,22,23,24,25,26)
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3.90n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50293677
PNG
(2-(3-chlorophenylthio)-N-(5-methyl-1H-pyrazol-3-yl...)
Show SMILES Cc1cc(Nc2nc(Sc3cccc(Cl)c3)nc3ccccc23)[nH]n1
Show InChI InChI=1S/C18H14ClN5S/c1-11-9-16(24-23-11)21-17-14-7-2-3-8-15(14)20-18(22-17)25-13-6-4-5-12(19)10-13/h2-10H,1H3,(H2,20,21,22,23,24)
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4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50277585
PNG
(CHEMBL484950 | N-(4-(4-(3-methyl-1H-pyrazol-5-ylam...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Show InChI InChI=1S/C20H18N6OS/c1-12-11-18(26-25-12)23-19-16-5-3-4-6-17(16)22-20(24-19)28-15-9-7-14(8-10-15)21-13(2)27/h3-11H,1-2H3,(H,21,27)(H2,22,23,24,25,26)
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4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293676
PNG
(2-(2-chlorophenylthio)-N-(5-methyl-1H-pyrazol-3-yl...)
Show SMILES Cc1cc(Nc2nc(Sc3ccccc3Cl)nc3ccccc23)[nH]n1
Show InChI InChI=1S/C18H14ClN5S/c1-11-10-16(24-23-11)21-17-12-6-2-4-8-14(12)20-18(22-17)25-15-9-5-3-7-13(15)19/h2-10H,1H3,(H2,20,21,22,23,24)
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5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323316
PNG
(US9630956, Compound I-53)
Show SMILES CC(N)c1cccc(c1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(c1)C1CCCC1
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323395
PNG
(US9630956, Compound I-132)
Show SMILES CCC(CC)c1cc(c[nH]c1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC)cc1F
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323396
PNG
(US9630956, Compound I-133)
Show SMILES CCC(N)c1cccc(c1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(c1)C(CC)CC
PDB

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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323397
PNG
(US9630956, Compound I-134)
Show SMILES CCC(CC)(C#N)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC)cc1
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323398
PNG
(Synthesis of 2-[5-[5-amino-6-[3-[4-[(cyclopropylam...)
Show SMILES CCC(CC)(C#N)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC)cc1F
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323317
PNG
(US9630956, Compound I-54)
Show SMILES CNCc1ccc(-c2cc(on2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C(C)C2CC2)c(F)c1
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323318
PNG
(US9630956, Compound I-55)
Show SMILES CC(C)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1cccc(c1)C(C)N
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323319
PNG
(US9630956, Compound I-56)
Show SMILES CNCc1ccc(-c2cc(on2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C2CCCC2)c(F)c1
PDB

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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323320
PNG
(US9630956, Compound I-57)
Show SMILES CC(N)c1cccc(c1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(c1)C(C)C1CC1
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323286
PNG
(US9630956, Compound I-23 | US9630956, Compound I-5...)
Show SMILES CC(C)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CN[C@H]2CCOC2)cc1 |r|
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323323
PNG
(US9630956, Compound I-60)
Show SMILES CC(C)NCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(c1)C(C)C
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323324
PNG
(US9630956, Compound I-61)
Show SMILES CC(C)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC2CC2)cc1
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323325
PNG
(US9630956, Compound I-62)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(CC2CC2)c1
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323326
PNG
(US9630956, Compound I-63)
Show SMILES CCNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(c1)C(C)C
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323391
PNG
(US9630956, Compound I-128)
Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC2CC2)cc1F
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323392
PNG
(US9630956, Compound I-129)
Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC)cc1F
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323393
PNG
(US9630956, Compound I-130)
Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CN[C@@H]2CCC(F)C2)cc1 |r|
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM323394
PNG
(US9630956, Compound I-131)
Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1cccc(c1)C(N)CF
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent




US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50341530
PNG
(3-(4-(Piperidin-1-yl)benzoylamino)-5-(2-(methylami...)
Show SMILES CNc1nccc(n1)-c1c[nH]c(=O)c(NC(=O)c2ccc(cc2)N2CCCCC2)c1
Show InChI InChI=1S/C22H24N6O2/c1-23-22-24-10-9-18(27-22)16-13-19(21(30)25-14-16)26-20(29)15-5-7-17(8-6-15)28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,30)(H,26,29)(H,23,24,27)
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5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of FMS


J Med Chem 54: 2341-50 (2011)


Article DOI: 10.1021/jm101499u
BindingDB Entry DOI: 10.7270/Q2KH0NPW
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293681
PNG
(2-(2,6-dichlorophenylthio)-N-(5-methyl-1H-pyrazol-...)
Show SMILES Cc1cc(Nc2nc(Sc3c(Cl)cccc3Cl)nc3ccccc23)[nH]n1
Show InChI InChI=1S/C18H13Cl2N5S/c1-10-9-15(25-24-10)22-17-11-5-2-3-8-14(11)21-18(23-17)26-16-12(19)6-4-7-13(16)20/h2-9H,1H3,(H2,21,22,23,24,25)
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5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
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