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BDBM25134 2-cyano-pyrropyrimidine, 2::7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)phenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile::CHEMBL481170

SMILES: CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1

InChI Key: InChIKey=SZVFURKQYHRIBV-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 25134   
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
Cathepsin S


(Homo sapiens (Human))
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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PubMed
n/an/a 9n/an/an/an/a7.022



Novartis



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


J Med Chem 51: 5502-5 (2008)


Article DOI: 10.1021/jm800839j
BindingDB Entry DOI: 10.7270/Q2125QZR
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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Article
PubMed
n/an/a 10n/an/an/an/a7.022



Novartis



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


J Med Chem 51: 5502-5 (2008)


Article DOI: 10.1021/jm800839j
BindingDB Entry DOI: 10.7270/Q2125QZR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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n/an/a 1.65E+3n/an/an/an/a7.022



Novartis



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


J Med Chem 51: 5502-5 (2008)


Article DOI: 10.1021/jm800839j
BindingDB Entry DOI: 10.7270/Q2125QZR
More data for this
Ligand-Target Pair
Cathepsin K


(Rattus norvegicus)
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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n/an/a>1.00E+4n/an/an/an/a7.022



Novartis



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


J Med Chem 51: 5502-5 (2008)


Article DOI: 10.1021/jm800839j
BindingDB Entry DOI: 10.7270/Q2125QZR
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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n/an/a>4.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L by fluorescence assay


Bioorg Med Chem Lett 18: 3959-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.009
BindingDB Entry DOI: 10.7270/Q23N235B
More data for this
Ligand-Target Pair
Cathepsin L


(Rattus norvegicus)
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


J Med Chem 51: 5502-5 (2008)


Article DOI: 10.1021/jm800839j
BindingDB Entry DOI: 10.7270/Q2125QZR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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n/an/a 9n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S by fluorescence assay


Bioorg Med Chem Lett 18: 3959-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.009
BindingDB Entry DOI: 10.7270/Q23N235B
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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n/an/a>1.50E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay


Bioorg Med Chem Lett 18: 3959-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.009
BindingDB Entry DOI: 10.7270/Q23N235B
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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n/an/a 5.20E+3n/an/an/an/an/an/a



Novartis



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


J Med Chem 51: 5502-5 (2008)


Article DOI: 10.1021/jm800839j
BindingDB Entry DOI: 10.7270/Q2125QZR
More data for this
Ligand-Target Pair