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PubMed code 19231183

Compile data set for download or QSAR
Found 44 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
Cathepsin K


(Homo sapiens (Human))		BDBM50249413
PNG
(5-amino-4-(bicyclo[2.2.1]heptan-2-ylamino)-6-morph...)
Show SMILES Nc1c(NC2CC3CCC2C3)nc(nc1N1CCOCC1)C#N |THB:3:4:10:8.7|
Show InChI InChI=1S/C16H22N6O/c17-9-13-20-15(19-12-8-10-1-2-11(12)7-10)14(18)16(21-13)22-3-5-23-6-4-22/h10-12H,1-8,18H2,(H,19,20,21)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249446
PNG
(5-amino-4-(isobutylamino)-6-(piperazin-1-yl)pyrimi...)
Show SMILES CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N
Show InChI InChI=1S/C13H21N7/c1-9(2)8-17-12-11(15)13(19-10(7-14)18-12)20-5-3-16-4-6-20/h9,16H,3-6,8,15H2,1-2H3,(H,17,18,19)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249448
PNG
(4-(4-acetylpiperazin-1-yl)-5-amino-6-(isobutylamin...)
Show SMILES CC(C)CNc1nc(nc(N2CCN(CC2)C(C)=O)c1N)C#N
Show InChI InChI=1S/C15H23N7O/c1-10(2)9-18-14-13(17)15(20-12(8-16)19-14)22-6-4-21(5-7-22)11(3)23/h10H,4-7,9,17H2,1-3H3,(H,18,19,20)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249380
PNG
(5-amino-4-(cyclopentylamino)-6-morpholinopyrimidin...)
Show SMILES Nc1c(NC2CCCC2)nc(nc1N1CCOCC1)C#N
Show InChI InChI=1S/C14H20N6O/c15-9-11-18-13(17-10-3-1-2-4-10)12(16)14(19-11)20-5-7-21-8-6-20/h10H,1-8,16H2,(H,17,18,19)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249449
PNG
(5-Amino-4-(1,1-dioxo-tetrahydro-1lambda*6*-thiophe...)
Show SMILES CC(C)CNc1nc(nc(NC2CCS(=O)(=O)C2)c1N)C#N
Show InChI InChI=1S/C13H20N6O2S/c1-8(2)6-16-12-11(15)13(19-10(5-14)18-12)17-9-3-4-22(20,21)7-9/h8-9H,3-4,6-7,15H2,1-2H3,(H2,16,17,18,19)
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249411
PNG
(5-amino-4-morpholino-6-(neopentylamino)pyrimidine-...)
Show SMILES CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C14H22N6O/c1-14(2,3)9-17-12-11(16)13(19-10(8-15)18-12)20-4-6-21-7-5-20/h4-7,9,16H2,1-3H3,(H,17,18,19)
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249410
PNG
(5-amino-4-(isobutylamino)-6-morpholinopyrimidine-2...)
Show SMILES CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C13H20N6O/c1-9(2)8-16-12-11(15)13(18-10(7-14)17-12)19-3-5-20-6-4-19/h9H,3-6,8,15H2,1-2H3,(H,16,17,18)
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n/an/a 18n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249445
PNG
(5-amino-4-morpholino-6-(piperidin-1-yl)pyrimidine-...)
Show SMILES Nc1c(nc(nc1N1CCOCC1)C#N)N1CCCCC1
Show InChI InChI=1S/C14H20N6O/c15-10-11-17-13(19-4-2-1-3-5-19)12(16)14(18-11)20-6-8-21-9-7-20/h1-9,16H2
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n/an/a 22n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249381
PNG
(5-amino-4-(cyclohexylamino)-6-morpholinopyrimidine...)
Show SMILES Nc1c(NC2CCCCC2)nc(nc1N1CCOCC1)C#N
Show InChI InChI=1S/C15H22N6O/c16-10-12-19-14(18-11-4-2-1-3-5-11)13(17)15(20-12)21-6-8-22-9-7-21/h11H,1-9,17H2,(H,18,19,20)
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n/an/a 23n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249447
PNG
(5-amino-4-(isobutylamino)-6-(2-methoxyethylamino)p...)
Show SMILES COCCNc1nc(nc(NCC(C)C)c1N)C#N
Show InChI InChI=1S/C12H20N6O/c1-8(2)7-16-12-10(14)11(15-4-5-19-3)17-9(6-13)18-12/h8H,4-5,7,14H2,1-3H3,(H2,15,16,17,18)
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n/an/a 24n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249450
PNG
(5-amino-4-(3-hydroxyazetidin-1-yl)-6-(isobutylamin...)
Show SMILES CC(C)CNc1nc(nc(N2CC(O)C2)c1N)C#N
Show InChI InChI=1S/C12H18N6O/c1-7(2)4-15-11-10(14)12(17-9(3-13)16-11)18-5-8(19)6-18/h7-8,19H,4-6,14H2,1-2H3,(H,15,16,17)
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n/an/a 32n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249415
PNG
(5-amino-4-morpholino-6-(pyrrolidin-1-yl)pyrimidine...)
Show SMILES Nc1c(nc(nc1N1CCOCC1)C#N)N1CCCC1
Show InChI InChI=1S/C13H18N6O/c14-9-10-16-12(18-3-1-2-4-18)11(15)13(17-10)19-5-7-20-8-6-19/h1-8,15H2
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n/an/a 60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249451
PNG
(4-((1H-tetrazol-5-yl)methylamino)-5-amino-6-(isobu...)
Show SMILES CC(C)CNc1nc(nc(NCc2nnn[nH]2)c1N)C#N
Show InChI InChI=1S/C11H16N10/c1-6(2)4-14-10-9(13)11(17-7(3-12)16-10)15-5-8-18-20-21-19-8/h6H,4-5,13H2,1-2H3,(H2,14,15,16,17)(H,18,19,20,21)
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n/an/a 62n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249378
PNG
(5-amino-4-morpholino-6-(phenylamino)pyrimidine-2-c...)
Show SMILES Nc1c(Nc2ccccc2)nc(nc1N1CCOCC1)C#N
Show InChI InChI=1S/C15H16N6O/c16-10-12-19-14(18-11-4-2-1-3-5-11)13(17)15(20-12)21-6-8-22-9-7-21/h1-5H,6-9,17H2,(H,18,19,20)
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n/an/a 110n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249412
PNG
(5-amino-4-(sec-butylamino)-6-morpholinopyrimidine-...)
Show SMILES CCC(C)Nc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C13H20N6O/c1-3-9(2)16-12-11(15)13(18-10(8-14)17-12)19-4-6-20-7-5-19/h9H,3-7,15H2,1-2H3,(H,16,17,18)
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n/an/a 300n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249414
PNG
(5-amino-4-morpholino-6-(tetrahydrofuran-3-ylamino)...)
Show SMILES Nc1c(NC2CCOC2)nc(nc1N1CCOCC1)C#N
Show InChI InChI=1S/C13H18N6O2/c14-7-10-17-12(16-9-1-4-21-8-9)11(15)13(18-10)19-2-5-20-6-3-19/h9H,1-6,8,15H2,(H,16,17,18)
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n/an/a 340n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50249410
PNG
(5-amino-4-(isobutylamino)-6-morpholinopyrimidine-2...)
Show SMILES CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C13H20N6O/c1-9(2)8-16-12-11(15)13(18-10(7-14)17-12)19-3-5-20-6-4-19/h9H,3-6,8,15H2,1-2H3,(H,16,17,18)
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n/an/a 560n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249379
PNG
(5-amino-4-(isopropylamino)-6-morpholinopyrimidine-...)
Show SMILES CC(C)Nc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C12H18N6O/c1-8(2)15-11-10(14)12(17-9(7-13)16-11)18-3-5-19-6-4-18/h8H,3-6,14H2,1-2H3,(H,15,16,17)
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n/an/a 560n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50249446
PNG
(5-amino-4-(isobutylamino)-6-(piperazin-1-yl)pyrimi...)
Show SMILES CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N
Show InChI InChI=1S/C13H21N7/c1-9(2)8-17-12-11(15)13(19-10(7-14)18-12)20-5-3-16-4-6-20/h9,16H,3-6,8,15H2,1-2H3,(H,17,18,19)
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n/an/a 890n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50249411
PNG
(5-amino-4-morpholino-6-(neopentylamino)pyrimidine-...)
Show SMILES CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C14H22N6O/c1-14(2,3)9-17-12-11(16)13(19-10(8-15)18-12)20-4-6-21-7-5-20/h4-7,9,16H2,1-3H3,(H,17,18,19)
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n/an/a 910n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50249446
PNG
(5-amino-4-(isobutylamino)-6-(piperazin-1-yl)pyrimi...)
Show SMILES CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N
Show InChI InChI=1S/C13H21N7/c1-9(2)8-17-12-11(15)13(19-10(7-14)18-12)20-5-3-16-4-6-20/h9,16H,3-6,8,15H2,1-2H3,(H,17,18,19)
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n/an/a 1.40E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50249410
PNG
(5-amino-4-(isobutylamino)-6-morpholinopyrimidine-2...)
Show SMILES CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C13H20N6O/c1-9(2)8-16-12-11(15)13(18-10(7-14)17-12)19-3-5-20-6-4-19/h9H,3-6,8,15H2,1-2H3,(H,16,17,18)
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n/an/a 2.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50249446
PNG
(5-amino-4-(isobutylamino)-6-(piperazin-1-yl)pyrimi...)
Show SMILES CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N
Show InChI InChI=1S/C13H21N7/c1-9(2)8-17-12-11(15)13(19-10(7-14)18-12)20-5-3-16-4-6-20/h9,16H,3-6,8,15H2,1-2H3,(H,17,18,19)
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n/an/a 6.10E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50249411
PNG
(5-amino-4-morpholino-6-(neopentylamino)pyrimidine-...)
Show SMILES CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C14H22N6O/c1-14(2,3)9-17-12-11(16)13(19-10(8-15)18-12)20-4-6-21-7-5-20/h4-7,9,16H2,1-3H3,(H,17,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50249446
PNG
(5-amino-4-(isobutylamino)-6-(piperazin-1-yl)pyrimi...)
Show SMILES CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N
Show InChI InChI=1S/C13H21N7/c1-9(2)8-17-12-11(15)13(19-10(7-14)18-12)20-5-3-16-4-6-20/h9,16H,3-6,8,15H2,1-2H3,(H,17,18,19)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50249411
PNG
(5-amino-4-morpholino-6-(neopentylamino)pyrimidine-...)
Show SMILES CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C14H22N6O/c1-14(2,3)9-17-12-11(16)13(19-10(8-15)18-12)20-4-6-21-7-5-20/h4-7,9,16H2,1-3H3,(H,17,18,19)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50249411
PNG
(5-amino-4-morpholino-6-(neopentylamino)pyrimidine-...)
Show SMILES CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C14H22N6O/c1-14(2,3)9-17-12-11(16)13(19-10(8-15)18-12)20-4-6-21-7-5-20/h4-7,9,16H2,1-3H3,(H,17,18,19)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50249411
PNG
(5-amino-4-morpholino-6-(neopentylamino)pyrimidine-...)
Show SMILES CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C14H22N6O/c1-14(2,3)9-17-12-11(16)13(19-10(8-15)18-12)20-4-6-21-7-5-20/h4-7,9,16H2,1-3H3,(H,17,18,19)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50249411
PNG
(5-amino-4-morpholino-6-(neopentylamino)pyrimidine-...)
Show SMILES CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C14H22N6O/c1-14(2,3)9-17-12-11(16)13(19-10(8-15)18-12)20-4-6-21-7-5-20/h4-7,9,16H2,1-3H3,(H,17,18,19)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50249446
PNG
(5-amino-4-(isobutylamino)-6-(piperazin-1-yl)pyrimi...)
Show SMILES CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N
Show InChI InChI=1S/C13H21N7/c1-9(2)8-17-12-11(15)13(19-10(7-14)18-12)20-5-3-16-4-6-20/h9,16H,3-6,8,15H2,1-2H3,(H,17,18,19)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50249446
PNG
(5-amino-4-(isobutylamino)-6-(piperazin-1-yl)pyrimi...)
Show SMILES CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N
Show InChI InChI=1S/C13H21N7/c1-9(2)8-17-12-11(15)13(19-10(7-14)18-12)20-5-3-16-4-6-20/h9,16H,3-6,8,15H2,1-2H3,(H,17,18,19)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50249411
PNG
(5-amino-4-morpholino-6-(neopentylamino)pyrimidine-...)
Show SMILES CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C14H22N6O/c1-14(2,3)9-17-12-11(16)13(19-10(8-15)18-12)20-4-6-21-7-5-20/h4-7,9,16H2,1-3H3,(H,17,18,19)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50249410
PNG
(5-amino-4-(isobutylamino)-6-morpholinopyrimidine-2...)
Show SMILES CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C13H20N6O/c1-9(2)8-16-12-11(15)13(18-10(7-14)17-12)19-3-5-20-6-4-19/h9H,3-6,8,15H2,1-2H3,(H,16,17,18)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50249410
PNG
(5-amino-4-(isobutylamino)-6-morpholinopyrimidine-2...)
Show SMILES CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C13H20N6O/c1-9(2)8-16-12-11(15)13(18-10(7-14)17-12)19-3-5-20-6-4-19/h9H,3-6,8,15H2,1-2H3,(H,16,17,18)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50249410
PNG
(5-amino-4-(isobutylamino)-6-morpholinopyrimidine-2...)
Show SMILES CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C13H20N6O/c1-9(2)8-16-12-11(15)13(18-10(7-14)17-12)19-3-5-20-6-4-19/h9H,3-6,8,15H2,1-2H3,(H,16,17,18)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50249410
PNG
(5-amino-4-(isobutylamino)-6-morpholinopyrimidine-2...)
Show SMILES CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C13H20N6O/c1-9(2)8-16-12-11(15)13(18-10(7-14)17-12)19-3-5-20-6-4-19/h9H,3-6,8,15H2,1-2H3,(H,16,17,18)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50249410
PNG
(5-amino-4-(isobutylamino)-6-morpholinopyrimidine-2...)
Show SMILES CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C13H20N6O/c1-9(2)8-16-12-11(15)13(18-10(7-14)17-12)19-3-5-20-6-4-19/h9H,3-6,8,15H2,1-2H3,(H,16,17,18)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50249446
PNG
(5-amino-4-(isobutylamino)-6-(piperazin-1-yl)pyrimi...)
Show SMILES CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N
Show InChI InChI=1S/C13H21N7/c1-9(2)8-17-12-11(15)13(19-10(7-14)18-12)20-5-3-16-4-6-20/h9,16H,3-6,8,15H2,1-2H3,(H,17,18,19)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50249411
PNG
(5-amino-4-morpholino-6-(neopentylamino)pyrimidine-...)
Show SMILES CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C14H22N6O/c1-14(2,3)9-17-12-11(16)13(19-10(8-15)18-12)20-4-6-21-7-5-20/h4-7,9,16H2,1-3H3,(H,17,18,19)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50249410
PNG
(5-amino-4-(isobutylamino)-6-morpholinopyrimidine-2...)
Show SMILES CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C13H20N6O/c1-9(2)8-16-12-11(15)13(18-10(7-14)17-12)19-3-5-20-6-4-19/h9H,3-6,8,15H2,1-2H3,(H,16,17,18)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50249446
PNG
(5-amino-4-(isobutylamino)-6-(piperazin-1-yl)pyrimi...)
Show SMILES CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N
Show InChI InChI=1S/C13H21N7/c1-9(2)8-17-12-11(15)13(19-10(7-14)18-12)20-5-3-16-4-6-20/h9,16H,3-6,8,15H2,1-2H3,(H,17,18,19)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50249446
PNG
(5-amino-4-(isobutylamino)-6-(piperazin-1-yl)pyrimi...)
Show SMILES CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N
Show InChI InChI=1S/C13H21N7/c1-9(2)8-17-12-11(15)13(19-10(7-14)18-12)20-5-3-16-4-6-20/h9,16H,3-6,8,15H2,1-2H3,(H,17,18,19)
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n/an/a 5.20E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50249411
PNG
(5-amino-4-morpholino-6-(neopentylamino)pyrimidine-...)
Show SMILES CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C14H22N6O/c1-14(2,3)9-17-12-11(16)13(19-10(8-15)18-12)20-4-6-21-7-5-20/h4-7,9,16H2,1-3H3,(H,17,18,19)
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n/an/a 7.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50249410
PNG
(5-amino-4-(isobutylamino)-6-morpholinopyrimidine-2...)
Show SMILES CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Show InChI InChI=1S/C13H20N6O/c1-9(2)8-16-12-11(15)13(18-10(7-14)17-12)19-3-5-20-6-4-19/h9H,3-6,8,15H2,1-2H3,(H,16,17,18)
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%