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)	Ligand	Target/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	pH	Temp °C
Cathepsin K (Homo sapiens (Human))	BDBM19746 (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Procathepsin L (Homo sapiens (Human))	BDBM19746 (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/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 (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/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 (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Procathepsin L (Homo sapiens (Human))	BDBM19746 (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/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 (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/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