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BDBM50249446 5-amino-4-(isobutylamino)-6-(piperazin-1-yl)pyrimidine-2-carbonitrile::CHEMBL474484

SMILES: CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N

InChI Key: InChIKey=PCCGUZVUPBIHJH-UHFFFAOYSA-N

Data: 10 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50249446   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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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n/an/a>1.00E+4n/an/an/an/an/an/a



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 2D6 (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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n/an/a>1.00E+4n/an/an/an/an/an/a



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 3A


(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>1.00E+4n/an/an/an/an/an/a



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
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
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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n/an/a>1.00E+4n/an/an/an/an/an/a



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
Cathepsin L1


(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
Cathepsin (B and 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 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
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
Cytochrome P450 1A


(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>1.00E+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
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