BDBM25135 2-cyano-pyrropyrimidine, 7a::7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile

SMILES: CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)c(F)c1

InChI Key: InChIKey=RKKQUNNKTWJTLY-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 25135   

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 S (Homo sapiens (Human))	BDBM25135 (2-cyano-pyrropyrimidine, 7a | 7-(2-cyclohexylethyl...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)c(F)c1 Show InChI InChI=1S/C28H33FN6O2/c1-20(36)33-11-13-34(14-12-33)23-7-8-26(25(29)16-23)37-19-24-15-22-18-31-27(17-30)32-28(22)35(24)10-9-21-5-3-2-4-6-21/h7-8,15-16,18,21H,2-6,9-14,19H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	7.0	22
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))	BDBM25135 (2-cyano-pyrropyrimidine, 7a | 7-(2-cyclohexylethyl...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)c(F)c1 Show InChI InChI=1S/C28H33FN6O2/c1-20(36)33-11-13-34(14-12-33)23-7-8-26(25(29)16-23)37-19-24-15-22-18-31-27(17-30)32-28(22)35(24)10-9-21-5-3-2-4-6-21/h7-8,15-16,18,21H,2-6,9-14,19H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	7.0	22
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 L (Rattus norvegicus)	BDBM25135 (2-cyano-pyrropyrimidine, 7a | 7-(2-cyclohexylethyl...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)c(F)c1 Show InChI InChI=1S/C28H33FN6O2/c1-20(36)33-11-13-34(14-12-33)23-7-8-26(25(29)16-23)37-19-24-15-22-18-31-27(17-30)32-28(22)35(24)10-9-21-5-3-2-4-6-21/h7-8,15-16,18,21H,2-6,9-14,19H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 K (Rattus norvegicus)	BDBM25135 (2-cyano-pyrropyrimidine, 7a | 7-(2-cyclohexylethyl...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)c(F)c1 Show InChI InChI=1S/C28H33FN6O2/c1-20(36)33-11-13-34(14-12-33)23-7-8-26(25(29)16-23)37-19-24-15-22-18-31-27(17-30)32-28(22)35(24)10-9-21-5-3-2-4-6-21/h7-8,15-16,18,21H,2-6,9-14,19H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.0	22
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
Procathepsin L (Homo sapiens (Human))	BDBM25135 (2-cyano-pyrropyrimidine, 7a | 7-(2-cyclohexylethyl...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)c(F)c1 Show InChI InChI=1S/C28H33FN6O2/c1-20(36)33-11-13-34(14-12-33)23-7-8-26(25(29)16-23)37-19-24-15-22-18-31-27(17-30)32-28(22)35(24)10-9-21-5-3-2-4-6-21/h7-8,15-16,18,21H,2-6,9-14,19H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/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 K (Homo sapiens (Human))	BDBM25135 (2-cyano-pyrropyrimidine, 7a | 7-(2-cyclohexylethyl...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)c(F)c1 Show InChI InChI=1S/C28H33FN6O2/c1-20(36)33-11-13-34(14-12-33)23-7-8-26(25(29)16-23)37-19-24-15-22-18-31-27(17-30)32-28(22)35(24)10-9-21-5-3-2-4-6-21/h7-8,15-16,18,21H,2-6,9-14,19H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	7.0	22
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