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BDBM19746 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile::CHEMBL363847::NVP-ABE854::Purine lead structure, 1

SMILES: CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1

InChI Key: InChIKey=OGODDSLNRULSMM-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 1 PDB ID matches this monomer.

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 6 hits for monomerid = 19746   
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 K


(Homo sapiens (human))
BDBM19746
PNG
(6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)e...)
Show SMILES CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1
Show InChI InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
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n/an/a 6n/an/an/an/an/an/a



Novartis Pharmaceuticals



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 50: 591-4 (2007)


Article DOI: 10.1021/jm0613525
BindingDB Entry DOI: 10.7270/Q22805X5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin L1


(Homo sapiens (human))
BDBM19746
PNG
(6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)e...)
Show SMILES CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1
Show InChI InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
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n/an/a 89n/an/an/an/an/an/a



Novartis Pharmaceuticals



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 50: 591-4 (2007)


Article DOI: 10.1021/jm0613525
BindingDB Entry DOI: 10.7270/Q22805X5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19746
PNG
(6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)e...)
Show SMILES CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1
Show InChI InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
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n/an/a 150n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate


J Med Chem 47: 5833-6 (2004)


Article DOI: 10.1021/jm0493111
BindingDB Entry DOI: 10.7270/Q2862FWZ
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19746
PNG
(6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)e...)
Show SMILES CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1
Show InChI InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate


J Med Chem 47: 5833-6 (2004)


Article DOI: 10.1021/jm0493111
BindingDB Entry DOI: 10.7270/Q2862FWZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin L1


(Homo sapiens (human))
BDBM19746
PNG
(6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)e...)
Show SMILES CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1
Show InChI InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
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PubMed
n/an/a 89n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate


J Med Chem 47: 5833-6 (2004)


Article DOI: 10.1021/jm0493111
BindingDB Entry DOI: 10.7270/Q2862FWZ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19746
PNG
(6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)e...)
Show SMILES CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1
Show InChI InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
PDB
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PubMed
n/an/a 150n/an/an/an/an/an/a



Novartis Pharmaceuticals



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 50: 591-4 (2007)


Article DOI: 10.1021/jm0613525
BindingDB Entry DOI: 10.7270/Q22805X5
More data for this
Ligand-Target Pair